LaFeAsO 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 4 0.13114 0.00000 0.00000 0.00000 0.13114 0.00000 0.00000 0.00000 0.06054 7.62567 0.00000 0.00000 0.00000 7.62567 0.00000 0.00000 0.00000 16.51791 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484547E+00 0.100205E+00 0.121561E+00 0.333160E+00 0.208947E-01 3 3 3 1 0.574992E+00 0.137186E+00 -0.893511E-01 -0.323266E+00 0.144247E-01 2 2 2 2 0.159847E+00 -0.134633E+00 -0.639791E+00 -0.547416E+00 0.864203E+00 0 0 0 3 0.751744E+00 0.782063E+00 -0.589344E-01 -0.292255E+00 0.437146E-02 0 0 0 4 0.859384E+00 0.130499E+01 -0.403276E-01 -0.263251E+00 0.162980E-02 0 0 0 5 0.947025E+00 0.186289E+01 -0.307809E-01 -0.243863E+00 0.811550E-03 0 0 0 6 0.102454E+01 0.246286E+01 -0.247241E-01 -0.228872E+00 0.461090E-03 0 0 0 7 0.109536E+01 0.310479E+01 -0.205060E-01 -0.216603E+00 0.284400E-03 0 0 0 8 0.116120E+01 0.378723E+01 -0.173995E-01 -0.206235E+00 0.185939E-03 0 0 0 9 0.122309E+01 0.450847E+01 -0.150219E-01 -0.197286E+00 0.127076E-03 0 0 0 10 0.128175E+01 0.526686E+01 -0.131489E-01 -0.189443E+00 0.899643E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.420129E-01 0.713277E-01 0.738560E-01 -0.518141E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86646 3.45375 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79122 5.09168 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07248 0.00000 0.99203 LO COEFFICIENT: l,A,B,C 2 0.97407 0.24336 0.00000 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 = 52 :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.524040E+00 0.103470E+00 0.150198E+00 0.390950E+00 0.237445E-01 3 3 3 1 0.536124E+00 -0.174978E+00 -0.134711E+00 -0.367184E+00 0.187373E-01 2 2 2 2 0.660880E-01 -0.956077E-01 -0.121339E+01 -0.158096E+01 0.179587E+01 0 0 0 3 0.869916E+00 0.927238E+00 -0.606092E-01 -0.317981E+00 0.335717E-02 0 0 0 4 0.101057E+01 0.165664E+01 -0.398192E-01 -0.283380E+00 0.113591E-02 0 0 0 5 0.112062E+01 0.242257E+01 -0.299071E-01 -0.261333E+00 0.544348E-03 0 0 0 6 0.121635E+01 0.324092E+01 -0.238099E-01 -0.244635E+00 0.302728E-03 0 0 0 7 0.130299E+01 0.411340E+01 -0.196383E-01 -0.231133E+00 0.184205E-03 0 0 0 8 0.138309E+01 0.503888E+01 -0.166010E-01 -0.219815E+00 0.119324E-03 0 0 0 9 0.145809E+01 0.601555E+01 -0.142946E-01 -0.210103E+00 0.810145E-04 0 0 0 10 0.152897E+01 0.704146E+01 -0.124881E-01 -0.201625E+00 0.570771E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.331039E+00 0.527214E+00 0.980399E+00 0.303367E-01 0 3 0 2 -0.724484E+00 -0.441109E+00 0.195649E+00 0.129994E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88078 3.07303 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57727 0.00000 -2.49684 LO COEFFICIENT: l,A,B,C 1 0.87815 3.49485 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99735 0.05432 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97869 0.00000 0.08928 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 = 66 :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.223413E+00 0.270338E+00 0.425005E+00 0.510427E+00 0.228317E+00 1 1 1 1 0.288183E+00 -0.240703E+00 -0.400410E+00 -0.460004E+00 0.226673E+00 0 0 0 2 0.811683E+00 0.611532E+00 -0.761159E-01 -0.339394E+00 0.554219E-02 0 0 0 3 0.960125E+00 0.125531E+01 -0.484087E-01 -0.301728E+00 0.175972E-02 0 0 0 4 0.107653E+01 0.195796E+01 -0.355053E-01 -0.277224E+00 0.798105E-03 0 0 0 5 0.117807E+01 0.272853E+01 -0.277463E-01 -0.258578E+00 0.424512E-03 0 0 0 6 0.127009E+01 0.356509E+01 -0.225409E-01 -0.243500E+00 0.248945E-03 0 0 0 7 0.135515E+01 0.446419E+01 -0.188156E-01 -0.230891E+00 0.156321E-03 0 0 0 8 0.143477E+01 0.542243E+01 -0.160294E-01 -0.220106E+00 0.103351E-03 0 0 0 9 0.150993E+01 0.643673E+01 -0.138761E-01 -0.210728E+00 0.711644E-04 0 0 0 10 0.158135E+01 0.750436E+01 -0.121688E-01 -0.202466E+00 0.506483E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.248284E+00 0.611970E+00 0.848004E+00 0.252840E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96987 0.50983 0.00000 LO COEFFICIENT: l,A,B,C 0 0.54752 0.00000 0.49267 LO COEFFICIENT: l,A,B,C 1 0.94600 0.68086 0.00000 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 3 = 52 :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.204703E+00 -0.310543E+00 -0.289241E+00 -0.438305E+00 0.119135E+00 4 4 4 1 -0.246708E+00 0.383872E+00 0.231375E+00 0.367805E+00 0.759063E-01 3 3 3 2 0.513588E+00 -0.899628E-02 -0.121942E+00 -0.347486E+00 0.200644E-01 2 2 2 3 0.415427E+00 0.152757E+00 -0.384428E+00 -0.573632E+00 0.319133E+00 0 0 0 4 0.822903E+00 0.108844E+01 -0.498847E-01 -0.284170E+00 0.274524E-02 0 0 0 5 0.935160E+00 0.172329E+01 -0.344568E-01 -0.255487E+00 0.104820E-02 0 0 0 6 0.102518E+01 0.237960E+01 -0.265383E-01 -0.236725E+00 0.533070E-03 0 0 0 7 0.110398E+01 0.307006E+01 -0.215111E-01 -0.222441E+00 0.309416E-03 0 0 0 8 0.117552E+01 0.379738E+01 -0.179956E-01 -0.210849E+00 0.194809E-03 0 0 0 9 0.124180E+01 0.456176E+01 -0.153908E-01 -0.201095E+00 0.129825E-03 0 0 0 10 0.130400E+01 0.536253E+01 -0.133832E-01 -0.192691E+00 0.902950E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.374875E+00 -0.703436E+00 0.710972E+00 0.241630E+00 0 5 0 1 -0.756096E-01 0.609201E+00 0.978797E+00 0.564103E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97144 0.68751 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69427 0.00000 0.37911 LO COEFFICIENT: l,A,B,C 1 0.95946 1.02304 0.00000 LO COEFFICIENT: l,A,B,C 1 0.43606 0.00000 -1.42281 LO COEFFICIENT: l,A,B,C 2 0.85878 3.61696 0.00000 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 4 = 66 CPTIME ATPAR = 0.1 R-MT= 2.4000000 2.1300000 2.0900000 2.3600000 FRACTIONAL VOLUME WITHIN MT= 0.0602852 0.0421421 0.0398122 0.0573209 ONE/UNIT CELL VOLUME= 0.104109068E-02 LATTICE CONSTANTS ARE: 7.62567 7.62567 16.51791 alloc Warp 0.7 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.02691 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.01166 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.01166 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01076 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01076 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00685 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00685 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00685 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00685 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.00685 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.00685 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.00685 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.00685 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.03343 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.03343 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.03343 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.03343 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.03343 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.03343 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.03343 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.03343 K= 0 0 -3 IND= 2 1. WAVE= 0 0 3 TAUP= 1.00000 WARPING= -0.00365 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00365 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00131 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00131 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00131 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00131 Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2460.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1068.077 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.602 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1011 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3448085 -3.3448085 -3.3407034 -3.3407034 -3.3350333 -3.3341611 -1.9699213 -1.9696791 -1.9691074 -1.9691074 -1.9690505 -1.9690505 -1.9689347 -1.9689148 -1.9680722 -1.9680268 -1.7318562 -1.7151837 -0.7947593 -0.6966945 -0.5456717 -0.5456717 -0.5191395 -0.5106077 -0.5106077 -0.4260653 -0.2542667 -0.1730904 0.2467119 0.2831011 0.2856356 0.3034952 0.3034952 0.3387586 0.3387586 0.3440082 0.3948014 0.4135129 0.4135129 0.4141022 0.4141022 0.4921655 0.5303177 0.5307291 0.5575897 0.5575897 0.5727156 0.6798252 0.7548506 0.7548506 0.7580821 0.7830738 0.8340979 0.8356133 0.8365100 0.8476142 0.8476142 0.8566570 0.8566570 0.8584360 0.8619249 0.8664075 0.8664075 0.8737537 0.8822653 0.8822653 0.8996910 0.9359922 0.9628316 0.9929174 1.0101674 1.0600291 1.0796949 1.0869787 1.0869787 1.1075341 1.1075341 1.1827752 1.2506590 1.2506590 1.2673693 1.3575668 1.4378256 1.4616567 1.4616567 1.5271336 1.5308293 1.5705741 1.5768039 1.5768039 1.6784326 1.6784326 1.6931500 1.7609386 1.8689681 1.9086541 1.9086541 1.9480346 1.9673886 1.9673886 1.9685293 1.9909555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1126.012 Mflops Seclr4(Backtransform (CPU)) : 0.060 433.542 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 1010 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3448085 -3.3448085 -3.3407037 -3.3407037 -3.3350322 -3.3341611 -1.9699179 -1.9696790 -1.9691061 -1.9691061 -1.9690598 -1.9690598 -1.9689388 -1.9689207 -1.9680589 -1.9680014 -1.7318556 -1.7151840 -0.7947480 -0.6966946 -0.5456719 -0.5456719 -0.5193156 -0.5106074 -0.5106074 -0.4257216 -0.2546368 -0.1728483 0.2437031 0.2855841 0.2861745 0.3030908 0.3030908 0.3397326 0.3397326 0.3443309 0.3947981 0.4077388 0.4077388 0.4193290 0.4193290 0.4924596 0.5303170 0.5316117 0.5576901 0.5576901 0.5727159 0.6771583 0.7540852 0.7540852 0.7565965 0.7841707 0.8325906 0.8338193 0.8418199 0.8483308 0.8483308 0.8568218 0.8568218 0.8581189 0.8624991 0.8666057 0.8666057 0.8742849 0.8820658 0.8820658 0.8995621 0.9363027 0.9631433 0.9893418 1.0102050 1.0662660 1.0762281 1.0856825 1.0856825 1.1096903 1.1096903 1.1798228 1.2488619 1.2488619 1.2642384 1.3649835 1.4327965 1.4631476 1.4631476 1.5275304 1.5386859 1.5695399 1.5770886 1.5770886 1.6772184 1.6772184 1.6962696 1.7607135 1.8593152 1.9056526 1.9056526 1.9498528 1.9674531 1.9716713 1.9716713 1.9936422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1108.553 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.518 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 1002 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3448083 -3.3448083 -3.3407029 -3.3407029 -3.3350319 -3.3341609 -1.9698913 -1.9696761 -1.9690968 -1.9690968 -1.9690445 -1.9690445 -1.9689273 -1.9688845 -1.9680541 -1.9679877 -1.7318543 -1.7151849 -0.7947288 -0.6966946 -0.5456707 -0.5456707 -0.5197952 -0.5106061 -0.5106061 -0.4247834 -0.2556428 -0.1721944 0.2371552 0.2854451 0.2927984 0.3020561 0.3020561 0.3424337 0.3424337 0.3452743 0.3948042 0.4013645 0.4013645 0.4241235 0.4241235 0.4932680 0.5303202 0.5341366 0.5579557 0.5579557 0.5727168 0.6699559 0.7520626 0.7520626 0.7529730 0.7869167 0.8310676 0.8338917 0.8489750 0.8503269 0.8503269 0.8576063 0.8576063 0.8585034 0.8633699 0.8668091 0.8668091 0.8757276 0.8816746 0.8816746 0.8993064 0.9372896 0.9641946 0.9816641 1.0104873 1.0674870 1.0819374 1.0829610 1.0829610 1.1148949 1.1148949 1.1712431 1.2438154 1.2438154 1.2551118 1.3858690 1.4224398 1.4672067 1.4672067 1.5290688 1.5557215 1.5667016 1.5781888 1.5781888 1.6736018 1.6736018 1.7054108 1.7602153 1.8355337 1.9005901 1.9005901 1.9548255 1.9610112 1.9795066 1.9795066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2316.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1275.340 Mflops Seclr4(Backtransform (CPU)) : 0.040 649.049 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 1014 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3448085 -3.3448085 -3.3407030 -3.3407030 -3.3350321 -3.3341633 -1.9698917 -1.9696778 -1.9691277 -1.9691277 -1.9690523 -1.9690523 -1.9689298 -1.9688861 -1.9680963 -1.9680292 -1.7318534 -1.7151865 -0.7947056 -0.6966952 -0.5456713 -0.5456713 -0.5204416 -0.5106057 -0.5106057 -0.4235079 -0.2570079 -0.1713193 0.2302497 0.2852325 0.2996057 0.3007767 0.3007767 0.3463209 0.3463209 0.3467534 0.3948042 0.3949475 0.3949475 0.4280228 0.4280228 0.4943553 0.5303118 0.5380113 0.5583182 0.5583182 0.5727173 0.6601052 0.7486497 0.7493784 0.7493784 0.7892224 0.8307271 0.8339046 0.8522406 0.8522406 0.8551153 0.8575260 0.8575260 0.8581013 0.8638626 0.8671622 0.8671622 0.8774963 0.8806367 0.8806367 0.8989504 0.9386892 0.9662499 0.9725097 1.0107118 1.0568690 1.0801489 1.0801489 1.1026676 1.1212632 1.1212632 1.1584475 1.2366879 1.2366879 1.2406256 1.4123037 1.4170245 1.4725478 1.4725478 1.5315500 1.5623467 1.5713447 1.5798706 1.5798706 1.6675089 1.6675089 1.7178276 1.7594029 1.8095058 1.8985151 1.8985151 1.9467582 1.9613821 1.9835384 1.9835384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 23.5 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1026 2 allocate phsc 0.0 MB dimensions 1026 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 4000.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2204.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1241.432 Mflops Seclr4(Backtransform (CPU)) : 0.040 664.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 1026 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3448089 -3.3448089 -3.3407042 -3.3407042 -3.3350324 -3.3341648 -1.9699112 -1.9696842 -1.9691394 -1.9691394 -1.9690590 -1.9690590 -1.9689304 -1.9689054 -1.9680997 -1.9680349 -1.7318520 -1.7151881 -0.7946798 -0.6966983 -0.5456732 -0.5456732 -0.5210735 -0.5106058 -0.5106058 -0.4222359 -0.2583628 -0.1704630 0.2245894 0.2850335 0.2996238 0.2996238 0.3049246 0.3484689 0.3506985 0.3506985 0.3889296 0.3889296 0.3947973 0.4309042 0.4309042 0.4954748 0.5302860 0.5425470 0.5586873 0.5586873 0.5727179 0.6500340 0.7447659 0.7467780 0.7467780 0.7908569 0.8309607 0.8338895 0.8533271 0.8533271 0.8575611 0.8581842 0.8581842 0.8588812 0.8660049 0.8683112 0.8683112 0.8788960 0.8788960 0.8794075 0.8985774 0.9406163 0.9641241 0.9700010 1.0108839 1.0473390 1.0779371 1.0779371 1.1260109 1.1275409 1.1275409 1.1445143 1.2217754 1.2292759 1.2292759 1.4052502 1.4540671 1.4776340 1.4776340 1.5348995 1.5571351 1.5773276 1.5824100 1.5824100 1.6601514 1.6601514 1.7218892 1.7585832 1.8014054 1.9012725 1.9012725 1.9259288 1.9678759 1.9810098 1.9810098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1022 2 allocate phsc 0.0 MB dimensions 1022 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1270.789 Mflops Seclr4(Backtransform (CPU)) : 0.040 665.859 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3448085 -3.3448085 -3.3407040 -3.3407040 -3.3350321 -3.3341639 -1.9699132 -1.9697104 -1.9691733 -1.9691733 -1.9690311 -1.9690311 -1.9689490 -1.9688917 -1.9680962 -1.9680730 -1.7318511 -1.7151893 -0.7946620 -0.6967046 -0.5456745 -0.5456745 -0.5215279 -0.5106063 -0.5106063 -0.4213044 -0.2593487 -0.1698478 0.2209450 0.2848930 0.2988440 0.2988440 0.3081513 0.3498876 0.3545547 0.3545547 0.3841668 0.3841668 0.3947984 0.4326624 0.4326624 0.4963012 0.5302789 0.5464411 0.5589756 0.5589756 0.5727291 0.6422810 0.7421119 0.7449531 0.7449531 0.7920216 0.8312810 0.8342594 0.8543272 0.8543272 0.8574906 0.8585973 0.8585973 0.8600306 0.8684428 0.8702193 0.8702193 0.8769054 0.8769054 0.8798965 0.8983350 0.9429067 0.9579592 0.9741737 1.0110486 1.0407726 1.0765616 1.0765616 1.1323945 1.1323945 1.1334773 1.1507324 1.1997991 1.2235097 1.2235097 1.4009859 1.4813621 1.4813621 1.4919929 1.5388403 1.5520243 1.5686435 1.5850760 1.5850760 1.6537930 1.6537930 1.7129842 1.7579393 1.8210224 1.8993844 1.9067140 1.9067140 1.9726981 1.9747507 1.9747507 1.9982071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1022 2 allocate phsc 0.0 MB dimensions 1022 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1147.809 Mflops Seclr4(Backtransform (CPU)) : 0.050 532.687 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 1022 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3448086 -3.3448086 -3.3407041 -3.3407041 -3.3350321 -3.3341639 -1.9699138 -1.9697108 -1.9691742 -1.9691742 -1.9690314 -1.9690314 -1.9689495 -1.9688924 -1.9680960 -1.9680744 -1.7318507 -1.7151897 -0.7946551 -0.6967046 -0.5456747 -0.5456747 -0.5216928 -0.5106062 -0.5106062 -0.4209640 -0.2597086 -0.1696247 0.2196920 0.2848407 0.2985702 0.2985702 0.3092182 0.3504416 0.3562211 0.3562211 0.3822053 0.3822053 0.3947983 0.4332579 0.4332579 0.4966079 0.5302762 0.5480285 0.5590797 0.5590797 0.5727287 0.6393344 0.7411669 0.7442961 0.7442961 0.7924414 0.8314244 0.8342604 0.8547462 0.8547462 0.8575187 0.8585872 0.8585872 0.8603857 0.8695201 0.8713760 0.8713760 0.8759487 0.8759487 0.8801665 0.8982383 0.9443968 0.9552190 0.9760945 1.0111324 1.0384036 1.0760991 1.0760991 1.1292427 1.1342352 1.1342352 1.1742695 1.1771724 1.2213062 1.2213062 1.3996288 1.4827175 1.4827175 1.5151679 1.5413918 1.5490091 1.5554790 1.5863088 1.5863088 1.6511849 1.6511849 1.7080818 1.7577626 1.8413864 1.8788553 1.9096515 1.9096515 1.9712465 1.9712465 1.9744381 1.9899130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1834.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 992.506 Mflops Seclr4(Backtransform (CPU)) : 0.040 649.027 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.03704 0.00000 8 MATRIX SIZE 1009 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3447953 -3.3447944 -3.3407176 -3.3407172 -3.3350308 -3.3341639 -1.9699069 -1.9696774 -1.9691026 -1.9691020 -1.9690661 -1.9690565 -1.9689155 -1.9689041 -1.9680659 -1.9680152 -1.7317487 -1.7151854 -0.7949091 -0.6984160 -0.5455065 -0.5444301 -0.5187000 -0.5115099 -0.5106701 -0.4251209 -0.2539767 -0.1730329 0.2474700 0.2828974 0.2860285 0.3036031 0.3036828 0.3387415 0.3392009 0.3446103 0.3951505 0.4124727 0.4129402 0.4135299 0.4135330 0.4923185 0.5298588 0.5308744 0.5545042 0.5549528 0.5760209 0.6802680 0.7450276 0.7541231 0.7598245 0.7891740 0.8341873 0.8364566 0.8397984 0.8471071 0.8474739 0.8563375 0.8570318 0.8584336 0.8621115 0.8663345 0.8671365 0.8745104 0.8811148 0.8822864 0.9020987 0.9369642 0.9631140 0.9950176 1.0074567 1.0564925 1.0779608 1.0900900 1.0917661 1.1016845 1.1060028 1.1896227 1.2487464 1.2499271 1.2670067 1.3633213 1.4215298 1.4579569 1.4736455 1.5281541 1.5285213 1.5661340 1.5730361 1.5831352 1.6743423 1.6871067 1.7046100 1.7605976 1.8714675 1.9102395 1.9137869 1.9443593 1.9483221 1.9609400 1.9913743 1.9992958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1040.708 Mflops Seclr4(Backtransform (CPU)) : 0.060 429.292 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.08333 9 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447953 -3.3447943 -3.3407185 -3.3407173 -3.3350292 -3.3341638 -1.9699149 -1.9696796 -1.9691075 -1.9691040 -1.9690595 -1.9690575 -1.9689296 -1.9689102 -1.9680568 -1.9679970 -1.7317483 -1.7151857 -0.7948987 -0.6984168 -0.5455065 -0.5444370 -0.5188695 -0.5115019 -0.5106702 -0.4247916 -0.2543338 -0.1728007 0.2444739 0.2856313 0.2862959 0.3032279 0.3032868 0.3397020 0.3400376 0.3450121 0.3951289 0.4070369 0.4072246 0.4184442 0.4187302 0.4925973 0.5298510 0.5317428 0.5545834 0.5550521 0.5760483 0.6775744 0.7435804 0.7533496 0.7600323 0.7894750 0.8342393 0.8343921 0.8435206 0.8478063 0.8481169 0.8564825 0.8572570 0.8579944 0.8625592 0.8667571 0.8673434 0.8748323 0.8808408 0.8821150 0.9018096 0.9372274 0.9633613 0.9912049 1.0076733 1.0614281 1.0743947 1.0885063 1.0904286 1.1051636 1.1082909 1.1865040 1.2476018 1.2481112 1.2639216 1.3702291 1.4189725 1.4592921 1.4714278 1.5289263 1.5376113 1.5647128 1.5740901 1.5839753 1.6731694 1.6855480 1.7067443 1.7603952 1.8624014 1.9061809 1.9067459 1.9498298 1.9532178 1.9656368 1.9886140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1188.138 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.239 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.03704 0.16667 10 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447954 -3.3447943 -3.3407187 -3.3407172 -3.3350291 -3.3341642 -1.9699034 -1.9696804 -1.9691256 -1.9691138 -1.9690604 -1.9690470 -1.9689328 -1.9689148 -1.9680640 -1.9680089 -1.7317472 -1.7151868 -0.7948804 -0.6984172 -0.5455058 -0.5444536 -0.5193298 -0.5114811 -0.5106701 -0.4238923 -0.2553045 -0.1721738 0.2379743 0.2857757 0.2925620 0.3022707 0.3022833 0.3421990 0.3423658 0.3463205 0.3950243 0.4008150 0.4009859 0.4231404 0.4235045 0.4933565 0.5298470 0.5342268 0.5547844 0.5553281 0.5761231 0.6703693 0.7399936 0.7512861 0.7601381 0.7906114 0.8327916 0.8342099 0.8485291 0.8500483 0.8503622 0.8566680 0.8574860 0.8577159 0.8632126 0.8668155 0.8677620 0.8758153 0.8804579 0.8813652 0.9010929 0.9381068 0.9641919 0.9832168 1.0083008 1.0651809 1.0703883 1.0853441 1.0929703 1.1117402 1.1134965 1.1777890 1.2430252 1.2438873 1.2549368 1.3900427 1.4125015 1.4630091 1.4698691 1.5310541 1.5554770 1.5613441 1.5779912 1.5859979 1.6697243 1.6810912 1.7129237 1.7599183 1.8389416 1.8966036 1.9009043 1.9540576 1.9634089 1.9743361 1.9821179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1022 2 allocate phsc 0.0 MB dimensions 1022 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5083.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2223.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1129.590 Mflops Seclr4(Backtransform (CPU)) : 0.050 527.464 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.25000 11 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447961 -3.3447945 -3.3407186 -3.3407172 -3.3350292 -3.3341665 -1.9699055 -1.9696898 -1.9691501 -1.9691343 -1.9690647 -1.9690527 -1.9689330 -1.9688992 -1.9680971 -1.9680308 -1.7317462 -1.7151883 -0.7948574 -0.6984212 -0.5455063 -0.5444774 -0.5199449 -0.5114568 -0.5106695 -0.4226682 -0.2566217 -0.1713340 0.2311365 0.2855719 0.2989746 0.3010137 0.3014488 0.3447603 0.3462066 0.3488430 0.3936198 0.3945894 0.3960184 0.4269697 0.4273929 0.4943910 0.5298380 0.5380194 0.5550622 0.5557113 0.5762278 0.6606868 0.7355823 0.7485766 0.7595053 0.7916634 0.8322430 0.8341884 0.8511666 0.8520788 0.8545757 0.8571551 0.8574299 0.8585150 0.8633346 0.8672092 0.8688077 0.8776945 0.8796570 0.8806063 0.9000659 0.9393261 0.9659914 0.9740861 1.0093025 1.0545947 1.0721606 1.0821566 1.1072734 1.1189229 1.1197431 1.1654605 1.2358792 1.2378450 1.2408246 1.4050085 1.4199062 1.4679191 1.4719210 1.5341536 1.5576476 1.5677065 1.5878484 1.5881883 1.6637488 1.6740051 1.7211482 1.7592165 1.8121279 1.8918360 1.8982474 1.9573956 1.9596293 1.9790460 1.9809559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1019 2 allocate phsc 0.0 MB dimensions 1019 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4408.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2116.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 910.185 Mflops Seclr4(Backtransform (CPU)) : 0.060 436.977 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.03704 0.33333 12 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447955 -3.3447944 -3.3407181 -3.3407171 -3.3350290 -3.3341666 -1.9698987 -1.9696911 -1.9691485 -1.9691448 -1.9690468 -1.9690443 -1.9689365 -1.9688942 -1.9680963 -1.9680331 -1.7317447 -1.7151898 -0.7948320 -0.6984225 -0.5455072 -0.5445004 -0.5205421 -0.5114360 -0.5106688 -0.4214452 -0.2579291 -0.1705115 0.2255373 0.2853770 0.2996661 0.2998803 0.3050170 0.3469794 0.3505421 0.3523643 0.3882278 0.3888114 0.3954392 0.4298030 0.4302696 0.4954560 0.5298313 0.5424216 0.5553478 0.5561097 0.5763449 0.6509146 0.7315598 0.7459851 0.7583995 0.7928650 0.8323330 0.8343491 0.8531325 0.8535725 0.8575470 0.8579382 0.8580105 0.8597527 0.8644462 0.8685752 0.8709305 0.8786493 0.8788980 0.8802871 0.8990469 0.9415332 0.9657120 0.9698711 1.0103514 1.0450028 1.0701686 1.0796062 1.1256338 1.1258344 1.1285342 1.1526827 1.2220408 1.2284683 1.2316152 1.3991792 1.4545005 1.4726699 1.4770190 1.5374351 1.5546394 1.5721262 1.5904888 1.5966785 1.6560460 1.6657817 1.7226130 1.7586656 1.8006820 1.8906311 1.9006281 1.9429290 1.9645574 1.9764221 1.9793977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1020 2 allocate phsc 0.0 MB dimensions 1020 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3930.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2358.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1040.400 Mflops Seclr4(Backtransform (CPU)) : 0.060 437.835 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03704 0.41667 13 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447953 -3.3447946 -3.3407182 -3.3407176 -3.3350288 -3.3341668 -1.9699071 -1.9697032 -1.9691615 -1.9691605 -1.9690430 -1.9690350 -1.9689399 -1.9688923 -1.9680945 -1.9680422 -1.7317437 -1.7151910 -0.7948137 -0.6984253 -0.5455087 -0.5445190 -0.5209702 -0.5114225 -0.5106692 -0.4205513 -0.2588811 -0.1699201 0.2219332 0.2852331 0.2989971 0.2991123 0.3082234 0.3485760 0.3543508 0.3556694 0.3835606 0.3842951 0.3953734 0.4315312 0.4320291 0.4962428 0.5298187 0.5461654 0.5555636 0.5564059 0.5764340 0.6434830 0.7287534 0.7441326 0.7573952 0.7935286 0.8325630 0.8344403 0.8538691 0.8547063 0.8575398 0.8585108 0.8586818 0.8609110 0.8656904 0.8705476 0.8735349 0.8772155 0.8774637 0.8808321 0.8982245 0.9438922 0.9596367 0.9736690 1.0111330 1.0383408 1.0679132 1.0779752 1.1304725 1.1309793 1.1414807 1.1531563 1.2004870 1.2227656 1.2263979 1.3955391 1.4732823 1.4760395 1.4980016 1.5396717 1.5530107 1.5691639 1.5925118 1.5966455 1.6494262 1.6588891 1.7136451 1.7581876 1.8132481 1.8865228 1.9059361 1.9306434 1.9669722 1.9694837 1.9757756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1061.161 Mflops Seclr4(Backtransform (CPU)) : 0.060 436.983 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.03704 0.50000 14 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3447945 -3.3447944 -3.3407177 -3.3407175 -3.3350290 -3.3341665 -1.9698990 -1.9696959 -1.9691635 -1.9691476 -1.9690313 -1.9690308 -1.9689296 -1.9688848 -1.9680881 -1.9680706 -1.7317434 -1.7151915 -0.7948078 -0.6984226 -0.5455088 -0.5445241 -0.5211250 -0.5114168 -0.5106684 -0.4202238 -0.2592286 -0.1697055 0.2206940 0.2851812 0.2987482 0.2988432 0.3093047 0.3491814 0.3560064 0.3571130 0.3816266 0.3824677 0.3953626 0.4321155 0.4326197 0.4965355 0.5298193 0.5476774 0.5556426 0.5565210 0.5764713 0.6406656 0.7277737 0.7434775 0.7570282 0.7938719 0.8326533 0.8346251 0.8543148 0.8552482 0.8578200 0.8584467 0.8589815 0.8615825 0.8663992 0.8719592 0.8756411 0.8762967 0.8765270 0.8803289 0.8979536 0.9455467 0.9570894 0.9755251 1.0115016 1.0359107 1.0669547 1.0774024 1.1322198 1.1339521 1.1371436 1.1757278 1.1782695 1.2206000 1.2244486 1.3943636 1.4755725 1.4772827 1.5183616 1.5404514 1.5526919 1.5607022 1.5933914 1.5951065 1.6470519 1.6560994 1.7088844 1.7581007 1.8255050 1.8798905 1.9089609 1.9269457 1.9656077 1.9667953 1.9750028 1.9947213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1013 2 allocate phsc 0.0 MB dimensions 1013 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1226.560 Mflops Seclr4(Backtransform (CPU)) : 0.070 366.489 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.07407 0.00000 15 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3447561 -3.3447522 -3.3407626 -3.3407581 -3.3350218 -3.3341721 -1.9699075 -1.9696799 -1.9691083 -1.9691037 -1.9690677 -1.9690627 -1.9689171 -1.9689114 -1.9680643 -1.9680161 -1.7314300 -1.7151930 -0.7953518 -0.7033099 -0.5450139 -0.5410145 -0.5173571 -0.5139802 -0.5108613 -0.4225643 -0.2530811 -0.1728629 0.2497081 0.2822228 0.2874215 0.3039648 0.3042436 0.3386954 0.3402205 0.3463515 0.3960745 0.4076956 0.4113737 0.4118747 0.4136957 0.4926729 0.5284582 0.5312710 0.5480471 0.5485151 0.5826337 0.6810650 0.7267222 0.7519659 0.7644383 0.7970601 0.8353728 0.8382599 0.8451869 0.8463109 0.8469266 0.8552475 0.8578195 0.8594168 0.8622536 0.8665460 0.8699681 0.8757752 0.8786078 0.8826316 0.9078167 0.9397552 0.9634338 1.0006507 1.0006577 1.0485154 1.0743322 1.0891560 1.0978278 1.1014373 1.1024034 1.2051758 1.2444298 1.2478898 1.2656985 1.3783405 1.3965207 1.4481550 1.4827055 1.5219525 1.5323135 1.5565019 1.5710659 1.5996158 1.6626439 1.7092762 1.7328811 1.7591700 1.8802357 1.9149631 1.9222257 1.9268894 1.9480297 1.9508740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 937.292 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.07407 0.08333 16 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447565 -3.3447522 -3.3407624 -3.3407583 -3.3350195 -3.3341722 -1.9699081 -1.9696891 -1.9691140 -1.9691017 -1.9690524 -1.9690495 -1.9689187 -1.9689142 -1.9680534 -1.9679937 -1.7314295 -1.7151932 -0.7953420 -0.7033135 -0.5450142 -0.5410385 -0.5175111 -0.5139460 -0.5108617 -0.4222728 -0.2533999 -0.1726594 0.2467614 0.2848671 0.2877200 0.3036676 0.3038706 0.3396171 0.3406874 0.3469637 0.3959502 0.4043174 0.4058565 0.4166185 0.4170008 0.4929066 0.5284558 0.5321027 0.5481610 0.5485710 0.5826994 0.6782876 0.7261131 0.7511755 0.7649883 0.7972276 0.8354656 0.8377998 0.8446800 0.8477102 0.8485348 0.8554977 0.8576701 0.8599833 0.8627097 0.8670479 0.8704897 0.8759828 0.8784983 0.8824976 0.9071944 0.9397961 0.9635615 0.9969700 1.0013428 1.0514972 1.0696715 1.0914513 1.0947724 1.1049239 1.1051499 1.2013049 1.2451091 1.2460448 1.2627815 1.3841495 1.3953333 1.4493729 1.4761362 1.5335796 1.5350781 1.5553637 1.5723327 1.6007145 1.6618455 1.7070653 1.7331107 1.7592178 1.8720744 1.9028984 1.9100430 1.9460484 1.9502046 1.9567419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1037.404 Mflops Seclr4(Backtransform (CPU)) : 0.060 432.699 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.07407 0.16667 17 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447566 -3.3447522 -3.3407625 -3.3407578 -3.3350197 -3.3341726 -1.9698902 -1.9696894 -1.9691340 -1.9691101 -1.9690628 -1.9690467 -1.9689198 -1.9689040 -1.9680561 -1.9680030 -1.7314285 -1.7151943 -0.7953251 -0.7033140 -0.5450129 -0.5411043 -0.5179175 -0.5138656 -0.5108611 -0.4214769 -0.2542676 -0.1721095 0.2404226 0.2866417 0.2921545 0.3029098 0.3029605 0.3418128 0.3421792 0.3488390 0.3951954 0.3988689 0.4003961 0.4207396 0.4217035 0.4935468 0.5284577 0.5344528 0.5484633 0.5487127 0.5828778 0.6711583 0.7240028 0.7490667 0.7665266 0.7974599 0.8352451 0.8368053 0.8461559 0.8503202 0.8510948 0.8557181 0.8574647 0.8606986 0.8632650 0.8671211 0.8713630 0.8770034 0.8784696 0.8826378 0.9054519 0.9406580 0.9639291 0.9890281 1.0033718 1.0552481 1.0601661 1.0907618 1.0987555 1.1101247 1.1115967 1.1917272 1.2409213 1.2449098 1.2542658 1.3919925 1.4015800 1.4526274 1.4686555 1.5368990 1.5526734 1.5589114 1.5772469 1.6034005 1.6594444 1.7009918 1.7329835 1.7594909 1.8489252 1.8877742 1.9021870 1.9508159 1.9660941 1.9666950 1.9932619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4964.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1418.491 Mflops Seclr4(Backtransform (CPU)) : 0.070 370.885 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.07407 0.25000 18 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447562 -3.3447516 -3.3407619 -3.3407579 -3.3350198 -3.3341740 -1.9698900 -1.9696836 -1.9691354 -1.9691257 -1.9690583 -1.9690439 -1.9689313 -1.9689015 -1.9680871 -1.9680240 -1.7314275 -1.7151959 -0.7953040 -0.7033135 -0.5450132 -0.5411977 -0.5184385 -0.5137797 -0.5108602 -0.4203913 -0.2554460 -0.1713710 0.2337940 0.2865715 0.2980396 0.3017193 0.3026381 0.3431523 0.3458928 0.3518183 0.3916598 0.3932946 0.3976784 0.4242672 0.4255519 0.4944292 0.5284536 0.5379830 0.5488850 0.5489098 0.5831342 0.6620538 0.7205609 0.7462996 0.7682218 0.7972827 0.8352525 0.8361047 0.8490576 0.8524385 0.8537398 0.8564939 0.8575240 0.8615267 0.8631171 0.8676441 0.8726273 0.8781333 0.8784574 0.8834582 0.9030196 0.9423675 0.9649129 0.9802457 1.0062108 1.0484541 1.0561349 1.0870369 1.1126032 1.1156578 1.1195055 1.1796522 1.2337463 1.2404939 1.2423922 1.3880030 1.4274347 1.4568775 1.4673127 1.5404713 1.5511173 1.5734940 1.5935243 1.6065742 1.6550829 1.6917334 1.7304117 1.7596649 1.8198430 1.8810175 1.8979478 1.9536803 1.9698272 1.9766349 1.9804480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1084.002 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.07407 0.33333 19 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447559 -3.3447523 -3.3407619 -3.3407579 -3.3350197 -3.3341750 -1.9698917 -1.9696835 -1.9691463 -1.9691378 -1.9690566 -1.9690475 -1.9689355 -1.9689004 -1.9680882 -1.9680354 -1.7314261 -1.7151974 -0.7952806 -0.7033138 -0.5450144 -0.5412931 -0.5189297 -0.5137133 -0.5108598 -0.4193070 -0.2566171 -0.1706464 0.2283784 0.2863967 0.2997453 0.3006416 0.3053858 0.3444684 0.3500839 0.3552345 0.3863184 0.3882054 0.3971607 0.4269001 0.4284018 0.4953291 0.5284436 0.5419778 0.5491095 0.5493188 0.5833958 0.6532483 0.7168519 0.7436139 0.7693254 0.7970454 0.8351377 0.8358406 0.8515821 0.8539154 0.8564869 0.8573287 0.8575658 0.8620823 0.8634181 0.8692996 0.8739609 0.8779086 0.8789360 0.8843454 0.9003336 0.9443568 0.9662916 0.9735990 1.0090955 1.0388555 1.0532604 1.0839217 1.1208978 1.1246473 1.1334846 1.1680180 1.2230271 1.2263740 1.2381098 1.3844270 1.4501402 1.4608677 1.4791832 1.5404701 1.5543120 1.5791740 1.6093961 1.6113097 1.6477158 1.6814721 1.7229976 1.7592528 1.7999295 1.8804915 1.8991674 1.9561813 1.9651530 1.9687741 1.9789039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.060 433.553 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.41667 20 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447558 -3.3447523 -3.3407615 -3.3407578 -3.3350197 -3.3341750 -1.9698851 -1.9696821 -1.9691495 -1.9691413 -1.9690471 -1.9690440 -1.9689255 -1.9688912 -1.9680870 -1.9680399 -1.7314250 -1.7151985 -0.7952635 -0.7033140 -0.5450147 -0.5413644 -0.5192741 -0.5136727 -0.5108590 -0.4185126 -0.2574703 -0.1701244 0.2248967 0.2862581 0.2994300 0.2999118 0.3084690 0.3455101 0.3537917 0.3581042 0.3818017 0.3843613 0.3970328 0.4285129 0.4301497 0.4960032 0.5284380 0.5452805 0.5492576 0.5496452 0.5835939 0.6467867 0.7140619 0.7417094 0.7697810 0.7971212 0.8351420 0.8358367 0.8531141 0.8549948 0.8574294 0.8577926 0.8586717 0.8625247 0.8637014 0.8715654 0.8749059 0.8772679 0.8799405 0.8844688 0.8981224 0.9465662 0.9642691 0.9731881 1.0113132 1.0320159 1.0502566 1.0817866 1.1248212 1.1305901 1.1504898 1.1631669 1.2025772 1.2207425 1.2346207 1.3821064 1.4568118 1.4636937 1.5088812 1.5387967 1.5592703 1.5803949 1.6113343 1.6165751 1.6388089 1.6730796 1.7139996 1.7584067 1.7961401 1.8824883 1.9040458 1.9560658 1.9580939 1.9624588 1.9732655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1018 2 allocate phsc 0.0 MB dimensions 1018 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1019.302 Mflops Seclr4(Backtransform (CPU)) : 0.050 523.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07407 0.50000 21 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3447561 -3.3447526 -3.3407614 -3.3407577 -3.3350199 -3.3341753 -1.9698727 -1.9696865 -1.9691568 -1.9691517 -1.9690585 -1.9690398 -1.9689255 -1.9688893 -1.9680846 -1.9680680 -1.7314248 -1.7151989 -0.7952585 -0.7033159 -0.5450141 -0.5413916 -0.5193983 -0.5136592 -0.5108586 -0.4182225 -0.2577819 -0.1699353 0.2236988 0.2862058 0.2992551 0.2996538 0.3095695 0.3459218 0.3554018 0.3592792 0.3799119 0.3828548 0.3970046 0.4290555 0.4307336 0.4962481 0.5284399 0.5465869 0.5493165 0.5497602 0.5836687 0.6443717 0.7130306 0.7410262 0.7698598 0.7970779 0.8350904 0.8357832 0.8535409 0.8553565 0.8576161 0.8577778 0.8593559 0.8628278 0.8639084 0.8727578 0.8750880 0.8766061 0.8805146 0.8839093 0.8972407 0.9475665 0.9623143 0.9743080 1.0121555 1.0294662 1.0489167 1.0810125 1.1263436 1.1330408 1.1513000 1.1802228 1.1813211 1.2186122 1.2332768 1.3813034 1.4580680 1.4647243 1.5276617 1.5380269 1.5614360 1.5767157 1.6120242 1.6141001 1.6356681 1.6697732 1.7106115 1.7580132 1.7976427 1.8834595 1.9073354 1.9510653 1.9590884 1.9591681 1.9707288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1340.613 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.891 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.11111 0.00000 22 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3446920 -3.3446828 -3.3408344 -3.3408268 -3.3350055 -3.3341860 -1.9698811 -1.9696935 -1.9691235 -1.9691076 -1.9690685 -1.9690597 -1.9689279 -1.9688996 -1.9680348 -1.9680108 -1.7309095 -1.7152129 -0.7960598 -0.7107009 -0.5442052 -0.5362090 -0.5174431 -0.5150237 -0.5111864 -0.4190720 -0.2515031 -0.1725910 0.2533243 0.2813839 0.2898692 0.3046723 0.3051645 0.3386332 0.3410934 0.3490485 0.3970769 0.4001233 0.4092309 0.4094316 0.4142933 0.4929536 0.5261564 0.5318168 0.5390939 0.5419058 0.5901637 0.6812759 0.7073429 0.7484415 0.7705007 0.8030949 0.8372750 0.8386251 0.8444830 0.8470507 0.8487868 0.8537913 0.8570912 0.8622316 0.8656528 0.8667021 0.8757542 0.8768514 0.8771787 0.8849664 0.9151109 0.9440168 0.9628261 0.9922500 1.0106304 1.0379289 1.0708333 1.0769041 1.0943111 1.1071432 1.1166743 1.2228709 1.2400750 1.2452234 1.2629349 1.3715504 1.3983734 1.4351185 1.4787318 1.5125967 1.5402326 1.5471772 1.5812398 1.6225215 1.6452571 1.7394550 1.7571158 1.7698511 1.8957204 1.9024889 1.9234356 1.9419721 1.9445206 1.9464213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2246.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.11111 0.08333 23 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446916 -3.3446827 -3.3408342 -3.3408258 -3.3350046 -3.3341860 -1.9698791 -1.9696858 -1.9691287 -1.9691033 -1.9690649 -1.9690615 -1.9689170 -1.9688989 -1.9680376 -1.9679989 -1.7309091 -1.7152132 -0.7960531 -0.7106977 -0.5442050 -0.5362640 -0.5174253 -0.5150988 -0.5111853 -0.4188331 -0.2517632 -0.1724311 0.2504776 0.2839419 0.2901229 0.3044887 0.3048271 0.3394963 0.3410843 0.3499155 0.3964761 0.3983973 0.4044230 0.4143600 0.4156692 0.4931241 0.5261602 0.5325636 0.5392033 0.5419492 0.5902744 0.6782260 0.7079067 0.7476356 0.7712844 0.8032418 0.8370855 0.8391185 0.8438578 0.8481747 0.8493309 0.8539264 0.8572110 0.8625642 0.8659095 0.8671875 0.8758572 0.8769892 0.8777691 0.8857106 0.9140148 0.9444675 0.9628665 0.9936944 1.0068091 1.0391800 1.0628611 1.0852582 1.0941113 1.1074566 1.1181583 1.2165911 1.2433364 1.2442294 1.2603526 1.3708291 1.4029830 1.4362740 1.4705115 1.5280944 1.5419246 1.5464286 1.5824256 1.6236480 1.6450032 1.7366067 1.7567025 1.7692828 1.8867119 1.8933185 1.9152474 1.9447930 1.9500909 1.9555664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3782.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2269.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1001.125 Mflops Seclr4(Backtransform (CPU)) : 0.140 181.080 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11111 0.16667 24 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446909 -3.3446823 -3.3408339 -3.3408251 -3.3350044 -3.3341862 -1.9698654 -1.9696784 -1.9691295 -1.9691061 -1.9690608 -1.9690440 -1.9689125 -1.9688926 -1.9680437 -1.9680052 -1.7309080 -1.7152141 -0.7960386 -0.7106971 -0.5442038 -0.5364158 -0.5173728 -0.5153092 -0.5111844 -0.4181801 -0.2524717 -0.1719980 0.2444466 0.2874920 0.2924038 0.3039575 0.3040993 0.3410866 0.3419064 0.3522560 0.3937414 0.3945801 0.4011933 0.4184707 0.4188848 0.4935973 0.5261603 0.5346599 0.5395251 0.5420578 0.5905717 0.6711940 0.7079440 0.7454820 0.7733821 0.8034165 0.8369208 0.8399967 0.8434783 0.8506787 0.8507532 0.8543106 0.8573880 0.8630249 0.8657391 0.8676311 0.8761126 0.8771519 0.8783156 0.8876395 0.9109789 0.9453163 0.9629983 0.9974922 0.9989569 1.0397968 1.0520964 1.0931884 1.0982020 1.1086231 1.1222799 1.2052214 1.2381040 1.2483699 1.2529878 1.3693551 1.4159934 1.4392912 1.4620643 1.5437831 1.5474853 1.5569407 1.5858795 1.6266075 1.6443119 1.7286757 1.7541899 1.7664475 1.8635745 1.8785370 1.9044952 1.9446592 1.9590638 1.9693662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 991.237 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11111 0.25000 25 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446909 -3.3446821 -3.3408340 -3.3408252 -3.3350043 -3.3341877 -1.9698740 -1.9696782 -1.9691293 -1.9691195 -1.9690617 -1.9690451 -1.9689143 -1.9688993 -1.9680810 -1.9680178 -1.7309071 -1.7152156 -0.7960199 -0.7106981 -0.5442046 -0.5366261 -0.5172806 -0.5156132 -0.5111838 -0.4172893 -0.2534358 -0.1714153 0.2381948 0.2881312 0.2972219 0.3028716 0.3041719 0.3411189 0.3454124 0.3554632 0.3887916 0.3902464 0.4000954 0.4212599 0.4226242 0.4942478 0.5261477 0.5377059 0.5399844 0.5421981 0.5909852 0.6632459 0.7060606 0.7426296 0.7761854 0.8027623 0.8365499 0.8400720 0.8456871 0.8522629 0.8525349 0.8550828 0.8572959 0.8628258 0.8653617 0.8683692 0.8763011 0.8770827 0.8789526 0.8901891 0.9067245 0.9463014 0.9636133 0.9902723 1.0025635 1.0375732 1.0415991 1.0913170 1.1108402 1.1133043 1.1287502 1.1930980 1.2308777 1.2405198 1.2495914 1.3677593 1.4311619 1.4431101 1.4657917 1.5410744 1.5549052 1.5865702 1.5919258 1.6304183 1.6437674 1.7169603 1.7432371 1.7632042 1.8305986 1.8743045 1.8981407 1.9448946 1.9595580 1.9725413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2231.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1294.780 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.128 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.11111 0.33333 26 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446911 -3.3446828 -3.3408345 -3.3408250 -3.3350045 -3.3341887 -1.9698698 -1.9696825 -1.9691506 -1.9691343 -1.9690641 -1.9690483 -1.9689378 -1.9688973 -1.9680810 -1.9680351 -1.7309058 -1.7152172 -0.7960000 -0.7107000 -0.5442046 -0.5368376 -0.5171443 -0.5159538 -0.5111835 -0.4163990 -0.2543954 -0.1708418 0.2331010 0.2880844 0.2997343 0.3018857 0.3061966 0.3411540 0.3494060 0.3587774 0.3834409 0.3862636 0.3997608 0.4234545 0.4254091 0.4949134 0.5261392 0.5403265 0.5411398 0.5423422 0.5914158 0.6562927 0.7029906 0.7398442 0.7788133 0.8014916 0.8363007 0.8397293 0.8493641 0.8539538 0.8541035 0.8562449 0.8571883 0.8627888 0.8649041 0.8701953 0.8760631 0.8767280 0.8798582 0.8922775 0.9021522 0.9473550 0.9653772 0.9826400 1.0076693 1.0313231 1.0349978 1.0889401 1.1136890 1.1250332 1.1407011 1.1821807 1.2236102 1.2246474 1.2484252 1.3662854 1.4366898 1.4466857 1.4903565 1.5383153 1.5635703 1.5961751 1.6110391 1.6341128 1.6447965 1.7043993 1.7229081 1.7612304 1.8007362 1.8789616 1.8977146 1.9461296 1.9511859 1.9677521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1839.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1059.366 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11111 0.41667 27 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446910 -3.3446828 -3.3408339 -3.3408250 -3.3350045 -3.3341888 -1.9698697 -1.9696783 -1.9691584 -1.9691394 -1.9690640 -1.9690476 -1.9689333 -1.9688967 -1.9680815 -1.9680422 -1.7309049 -1.7152183 -0.7959853 -0.7107000 -0.5442050 -0.5369936 -0.5169699 -0.5162720 -0.5111826 -0.4157464 -0.2550954 -0.1704274 0.2298286 0.2879762 0.3000395 0.3012163 0.3089195 0.3411732 0.3529779 0.3613677 0.3790235 0.3833373 0.3996492 0.4248264 0.4271244 0.4954166 0.5261341 0.5407424 0.5424489 0.5436893 0.5917388 0.6515796 0.7002765 0.7378626 0.7806446 0.8005051 0.8361866 0.8395628 0.8515390 0.8548924 0.8567172 0.8567268 0.8572639 0.8621055 0.8648157 0.8726905 0.8757945 0.8768420 0.8808973 0.8931842 0.8983678 0.9486073 0.9678840 0.9771216 1.0115617 1.0248869 1.0318172 1.0868992 1.1160977 1.1301954 1.1575013 1.1761432 1.2058952 1.2182147 1.2472117 1.3652138 1.4375185 1.4491703 1.5232350 1.5363683 1.5709715 1.6000053 1.6188695 1.6367237 1.6420540 1.6943603 1.7108059 1.7560402 1.7825620 1.8868179 1.9020762 1.9389701 1.9481459 1.9635655 1.9971380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1022 2 allocate phsc 0.0 MB dimensions 1022 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3953.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2178.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1031.365 Mflops Seclr4(Backtransform (CPU)) : 0.110 239.757 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.11111 0.50000 28 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3446914 -3.3446841 -3.3408341 -3.3408251 -3.3350048 -3.3341893 -1.9698752 -1.9696869 -1.9691631 -1.9691521 -1.9690724 -1.9690534 -1.9689254 -1.9688940 -1.9680818 -1.9680634 -1.7309047 -1.7152187 -0.7959810 -0.7107025 -0.5442058 -0.5370517 -0.5168472 -0.5164470 -0.5111826 -0.4155083 -0.2553513 -0.1702771 0.2287032 0.2879271 0.3000149 0.3009788 0.3100050 0.3411714 0.3545401 0.3623764 0.3771640 0.3822224 0.3996228 0.4252889 0.4276972 0.4956017 0.5261285 0.5408745 0.5424873 0.5446851 0.5918531 0.6498951 0.6992000 0.7371410 0.7812407 0.8000235 0.8359363 0.8393411 0.8520266 0.8553180 0.8566601 0.8572310 0.8588485 0.8608097 0.8647769 0.8738176 0.8756808 0.8766224 0.8810750 0.8932757 0.8967692 0.9489882 0.9692778 0.9747541 1.0130287 1.0224195 1.0305924 1.0860851 1.1170519 1.1317548 1.1639427 1.1856606 1.1871855 1.2161555 1.2467440 1.3647736 1.4376312 1.4500405 1.5356499 1.5419443 1.5739580 1.5988452 1.6200209 1.6348384 1.6376334 1.6903265 1.7126446 1.7501253 1.7777918 1.8907607 1.9060475 1.9319703 1.9491311 1.9623437 1.9915511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1001.125 Mflops Seclr4(Backtransform (CPU)) : 0.030 845.041 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.14815 0.00000 29 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3446004 -3.3445862 -3.3409336 -3.3409198 -3.3349845 -3.3342045 -1.9698661 -1.9696781 -1.9691138 -1.9691035 -1.9690672 -1.9690591 -1.9689215 -1.9688980 -1.9680314 -1.9680064 -1.7302031 -1.7152556 -0.7969927 -0.7197596 -0.5430989 -0.5310208 -0.5212542 -0.5116497 -0.5115363 -0.4154422 -0.2491297 -0.1722442 0.2580846 0.2808150 0.2932146 0.3058539 0.3064300 0.3385762 0.3411254 0.3523865 0.3904921 0.3967702 0.4057652 0.4086787 0.4156206 0.4928370 0.5229627 0.5301037 0.5322903 0.5351541 0.5980130 0.6803726 0.6890723 0.7436693 0.7769573 0.8080578 0.8364965 0.8398374 0.8455866 0.8462763 0.8482002 0.8523555 0.8571213 0.8617578 0.8671160 0.8696688 0.8762293 0.8789735 0.8833018 0.8922231 0.9231973 0.9508896 0.9603765 0.9839607 1.0237748 1.0248858 1.0693719 1.0697260 1.0852398 1.1153006 1.1345957 1.2370162 1.2388678 1.2426898 1.2579523 1.3487271 1.4185717 1.4207339 1.4692265 1.5030912 1.5411117 1.5519378 1.6004922 1.6239341 1.6491183 1.7565779 1.7736952 1.8110760 1.8861308 1.9158451 1.9348078 1.9356525 1.9414688 1.9638638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2289.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1526.372 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.14815 0.08333 30 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446013 -3.3445865 -3.3409337 -3.3409196 -3.3349835 -3.3342051 -1.9698686 -1.9696825 -1.9691335 -1.9691026 -1.9690720 -1.9690613 -1.9689237 -1.9688984 -1.9680335 -1.9680025 -1.7302028 -1.7152558 -0.7969875 -0.7197607 -0.5430988 -0.5311183 -0.5211944 -0.5116498 -0.5115828 -0.4152620 -0.2493177 -0.1721374 0.2554337 0.2832526 0.2933217 0.3058062 0.3061376 0.3393630 0.3406270 0.3534996 0.3895941 0.3949504 0.4043206 0.4114806 0.4162704 0.4929340 0.5229624 0.5302055 0.5329122 0.5351804 0.5981707 0.6759747 0.6919316 0.7428620 0.7776651 0.8080376 0.8367964 0.8392587 0.8450610 0.8475164 0.8483121 0.8523977 0.8570261 0.8618940 0.8674991 0.8696461 0.8761488 0.8786406 0.8830928 0.8933315 0.9213620 0.9505009 0.9608183 0.9861551 1.0175949 1.0271735 1.0574035 1.0834253 1.0857505 1.1145935 1.1353107 1.2256461 1.2407974 1.2486306 1.2563530 1.3479961 1.4204153 1.4218770 1.4640088 1.5173031 1.5405137 1.5540422 1.6013008 1.6245229 1.6501963 1.7569795 1.7702090 1.8078725 1.8795599 1.9084694 1.9205453 1.9390891 1.9482955 1.9673037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1915.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1041.103 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.012 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.16667 31 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446013 -3.3445860 -3.3409333 -3.3409182 -3.3349831 -3.3342053 -1.9698404 -1.9696805 -1.9691435 -1.9691031 -1.9690630 -1.9690326 -1.9689212 -1.9688847 -1.9680359 -1.9680075 -1.7302019 -1.7152567 -0.7969758 -0.7197614 -0.5430963 -0.5313799 -0.5210339 -0.5117098 -0.5116489 -0.4147675 -0.2498297 -0.1718471 0.2499231 0.2876677 0.2940820 0.3053851 0.3057736 0.3395158 0.3415808 0.3562555 0.3873194 0.3905112 0.4034724 0.4154081 0.4178662 0.4932146 0.5229670 0.5305045 0.5346264 0.5352557 0.5986101 0.6690704 0.6944593 0.7407052 0.7798518 0.8081125 0.8381582 0.8387724 0.8443611 0.8494401 0.8503313 0.8528228 0.8573734 0.8621655 0.8682219 0.8692814 0.8762622 0.8780789 0.8832661 0.8961951 0.9167512 0.9496721 0.9621585 0.9919341 1.0090426 1.0259403 1.0467442 1.0871397 1.0992089 1.1126534 1.1373014 1.2135991 1.2356048 1.2483485 1.2583488 1.3470416 1.4238519 1.4248861 1.4631884 1.5391579 1.5457690 1.5600124 1.6038471 1.6267277 1.6533068 1.7576335 1.7606847 1.7950786 1.8700917 1.8832609 1.9080845 1.9365848 1.9545212 1.9714365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5673.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 972.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 845.041 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.14815 0.25000 32 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446010 -3.3445864 -3.3409330 -3.3409179 -3.3349832 -3.3342063 -1.9698389 -1.9696764 -1.9691376 -1.9691088 -1.9690686 -1.9690432 -1.9689159 -1.9688854 -1.9680645 -1.9680033 -1.7302009 -1.7152581 -0.7969606 -0.7197613 -0.5430968 -0.5317279 -0.5208207 -0.5118840 -0.5116475 -0.4140933 -0.2505281 -0.1714548 0.2442623 0.2899971 0.2967073 0.3044388 0.3061339 0.3382242 0.3448375 0.3596772 0.3844792 0.3851290 0.4032055 0.4188567 0.4197134 0.4936123 0.5229600 0.5309246 0.5353537 0.5370119 0.5992232 0.6630817 0.6940640 0.7378054 0.7831455 0.8072017 0.8380981 0.8405523 0.8439350 0.8508273 0.8528893 0.8537602 0.8573603 0.8619739 0.8682475 0.8691114 0.8762589 0.8775942 0.8834974 0.8993910 0.9107445 0.9485308 0.9644061 0.9993727 0.9997890 1.0221208 1.0374642 1.0890154 1.1098779 1.1152915 1.1409579 1.2019833 1.2285800 1.2393491 1.2612535 1.3469898 1.4242309 1.4286869 1.4778909 1.5374531 1.5687564 1.5769116 1.6078109 1.6317053 1.6575066 1.7470334 1.7528928 1.7743173 1.8393410 1.8780184 1.8997059 1.9354199 1.9503423 1.9677789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2269.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 979.518 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.14815 0.33333 33 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446011 -3.3445868 -3.3409326 -3.3409178 -3.3349832 -3.3342073 -1.9698358 -1.9696738 -1.9691378 -1.9691242 -1.9690677 -1.9690469 -1.9689102 -1.9688693 -1.9680592 -1.9680115 -1.7301997 -1.7152595 -0.7969443 -0.7197629 -0.5430975 -0.5320652 -0.5206141 -0.5120592 -0.5116469 -0.4134188 -0.2512247 -0.1710668 0.2396584 0.2904083 0.2994372 0.3035763 0.3075064 0.3369253 0.3486078 0.3629502 0.3797847 0.3817966 0.4031277 0.4212914 0.4214798 0.4940257 0.5229502 0.5313605 0.5354545 0.5394409 0.5998605 0.6590604 0.6914079 0.7349734 0.7868375 0.8053115 0.8376969 0.8424854 0.8454987 0.8522857 0.8540765 0.8552952 0.8576495 0.8616770 0.8673300 0.8712910 0.8763454 0.8773627 0.8841256 0.9019266 0.9045098 0.9475680 0.9674591 0.9911495 1.0066303 1.0180044 1.0298545 1.0906057 1.1072540 1.1263485 1.1502563 1.1917455 1.2215905 1.2264995 1.2622832 1.3472070 1.4224372 1.4322274 1.5059769 1.5358497 1.5786694 1.5981930 1.6150661 1.6436262 1.6618582 1.7266272 1.7324402 1.7649264 1.8026017 1.8868551 1.8970333 1.9355327 1.9382551 1.9609701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1017 2 allocate phsc 0.0 MB dimensions 1017 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2191.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1286.693 Mflops Seclr4(Backtransform (CPU)) : 0.040 646.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.14815 0.41667 34 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446013 -3.3445871 -3.3409335 -3.3409180 -3.3349836 -3.3342079 -1.9698393 -1.9696805 -1.9691637 -1.9691369 -1.9690821 -1.9690538 -1.9689157 -1.9688747 -1.9680635 -1.9680307 -1.7301989 -1.7152606 -0.7969327 -0.7197660 -0.5430979 -0.5323081 -0.5204665 -0.5121887 -0.5116468 -0.4129252 -0.2517338 -0.1707856 0.2366976 0.2903948 0.3005743 0.3029876 0.3094971 0.3358450 0.3520443 0.3653696 0.3753966 0.3798293 0.4031070 0.4223063 0.4231026 0.4943369 0.5229349 0.5316867 0.5355282 0.5412331 0.6003367 0.6571045 0.6883443 0.7329164 0.7898416 0.8031722 0.8372788 0.8422569 0.8488583 0.8534916 0.8546661 0.8556298 0.8578357 0.8603728 0.8666036 0.8737971 0.8760388 0.8767328 0.8846673 0.8993389 0.9031958 0.9469357 0.9709216 0.9839618 1.0119082 1.0150167 1.0247374 1.0913007 1.1056734 1.1297136 1.1660709 1.1855417 1.2102540 1.2164060 1.2630249 1.3471360 1.4208597 1.4346281 1.5346566 1.5386034 1.5869438 1.6040651 1.6211825 1.6582455 1.6651531 1.7032108 1.7207209 1.7504942 1.7803600 1.8967135 1.9002339 1.9234519 1.9356963 1.9570221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1022 2 allocate phsc 0.0 MB dimensions 1022 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1872.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1437.660 Mflops Seclr4(Backtransform (CPU)) : 0.060 435.202 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.14815 0.50000 35 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3446016 -3.3445866 -3.3409341 -3.3409183 -3.3349840 -3.3342082 -1.9698454 -1.9696758 -1.9691737 -1.9691421 -1.9690881 -1.9690606 -1.9689417 -1.9688845 -1.9680655 -1.9680643 -1.7301986 -1.7152611 -0.7969292 -0.7197648 -0.5430978 -0.5323953 -0.5204131 -0.5122366 -0.5116470 -0.4127448 -0.2519198 -0.1706834 0.2356780 0.2903634 0.3008169 0.3027821 0.3104244 0.3353968 0.3535964 0.3662836 0.3735337 0.3790800 0.4030987 0.4226596 0.4236508 0.4944535 0.5229288 0.5318075 0.5355536 0.5418893 0.6005143 0.6566020 0.6869987 0.7321511 0.7911608 0.8020592 0.8370170 0.8420662 0.8501020 0.8550855 0.8550952 0.8552586 0.8581056 0.8588846 0.8662743 0.8749459 0.8758209 0.8763361 0.8846446 0.8971764 0.9035754 0.9468514 0.9736065 0.9801384 1.0138338 1.0138743 1.0228869 1.0913686 1.1052352 1.1302416 1.1744963 1.1904027 1.1949639 1.2144931 1.2633979 1.3470010 1.4202821 1.4354763 1.5342188 1.5568679 1.5902477 1.6056629 1.6206018 1.6541736 1.6664387 1.7147422 1.7160715 1.7275725 1.7766300 1.9011922 1.9064850 1.9128595 1.9355085 1.9563802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 962.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.00000 36 MATRIX SIZE 1001 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3444871 -3.3444652 -3.3410578 -3.3410361 -3.3349577 -3.3342293 -1.9698177 -1.9696625 -1.9691371 -1.9691049 -1.9690743 -1.9690650 -1.9688998 -1.9688571 -1.9680137 -1.9680054 -1.7293323 -1.7153345 -0.7980818 -0.7297441 -0.5417157 -0.5263626 -0.5248758 -0.5122622 -0.5067463 -0.4123978 -0.2458387 -0.1718802 0.2635582 0.2807150 0.2972617 0.3076305 0.3080079 0.3385209 0.3400390 0.3557235 0.3802044 0.3939399 0.4016735 0.4105497 0.4177109 0.4920362 0.5189440 0.5222856 0.5283091 0.5324022 0.6059389 0.6730370 0.6781981 0.7377967 0.7828117 0.8122001 0.8347944 0.8426411 0.8455575 0.8456739 0.8469111 0.8509000 0.8577421 0.8606409 0.8679167 0.8707760 0.8765812 0.8808710 0.8913871 0.9014555 0.9314359 0.9553783 0.9588627 0.9765041 1.0101066 1.0372859 1.0708171 1.0714713 1.0749126 1.1201877 1.1568398 1.2356682 1.2416867 1.2493162 1.2511201 1.3294606 1.4060186 1.4324795 1.4628084 1.4973096 1.5394460 1.5670947 1.6008624 1.6227697 1.6774871 1.7595143 1.8099153 1.8510998 1.8761843 1.9296261 1.9310864 1.9373101 1.9526910 1.9829753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 978.792 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.08333 37 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444868 -3.3444648 -3.3410579 -3.3410366 -3.3349564 -3.3342287 -1.9698270 -1.9696620 -1.9691288 -1.9690935 -1.9690691 -1.9690551 -1.9689005 -1.9688620 -1.9680014 -1.9679877 -1.7293320 -1.7153347 -0.7980762 -0.7297455 -0.5417173 -0.5265431 -0.5247416 -0.5122620 -0.5067550 -0.4122732 -0.2459490 -0.1718286 0.2612736 0.2829066 0.2971396 0.3077468 0.3077727 0.3390633 0.3392316 0.3571458 0.3796679 0.3913112 0.4033538 0.4110487 0.4180881 0.4920790 0.5189377 0.5223801 0.5283282 0.5328454 0.6061601 0.6687438 0.6819697 0.7370341 0.7834310 0.8122618 0.8345972 0.8415786 0.8457685 0.8473958 0.8474687 0.8512789 0.8576714 0.8609341 0.8682133 0.8708137 0.8765443 0.8803547 0.8912393 0.9027106 0.9287143 0.9531285 0.9612242 0.9798248 1.0082073 1.0335886 1.0600211 1.0755434 1.0860810 1.1191628 1.1564782 1.2278645 1.2398650 1.2479279 1.2592501 1.3281220 1.4072273 1.4286260 1.4666769 1.5073415 1.5388452 1.5696494 1.6012417 1.6246624 1.6785381 1.7601850 1.8058996 1.8426684 1.8758512 1.9219384 1.9229435 1.9359561 1.9558228 1.9790879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1324.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.18519 0.16667 38 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444870 -3.3444649 -3.3410580 -3.3410359 -3.3349569 -3.3342293 -1.9698118 -1.9696650 -1.9691488 -1.9691029 -1.9690789 -1.9690428 -1.9689032 -1.9688616 -1.9680192 -1.9679953 -1.7293312 -1.7153356 -0.7980688 -0.7297484 -0.5417168 -0.5269430 -0.5244734 -0.5122617 -0.5067803 -0.4119333 -0.2462507 -0.1716880 0.2565980 0.2872656 0.2969052 0.3071554 0.3080550 0.3368755 0.3412370 0.3604528 0.3782652 0.3863412 0.4054278 0.4126314 0.4190512 0.4921892 0.5189346 0.5226357 0.5283702 0.5340035 0.6067639 0.6636095 0.6854897 0.7349269 0.7853857 0.8121368 0.8348622 0.8402085 0.8451869 0.8481610 0.8505055 0.8514657 0.8577443 0.8608297 0.8685945 0.8705296 0.8765467 0.8791228 0.8908263 0.9054633 0.9222231 0.9497091 0.9646291 0.9876428 1.0033969 1.0247201 1.0523715 1.0772656 1.1029765 1.1161961 1.1554262 1.2167895 1.2348744 1.2436460 1.2697926 1.3261484 1.4103739 1.4223649 1.4765116 1.5322443 1.5375451 1.5765306 1.6026814 1.6296181 1.6813943 1.7616490 1.7949339 1.8187286 1.8740573 1.8965544 1.9116919 1.9325276 1.9551564 1.9718324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5673.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1008.541 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.25000 39 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444876 -3.3444654 -3.3410582 -3.3410359 -3.3349568 -3.3342302 -1.9698165 -1.9696730 -1.9691564 -1.9691070 -1.9690790 -1.9690430 -1.9689121 -1.9688637 -1.9680356 -1.9679977 -1.7293303 -1.7153369 -0.7980581 -0.7297532 -0.5417174 -0.5273816 -0.5242134 -0.5122618 -0.5068136 -0.4114700 -0.2466632 -0.1714969 0.2518151 0.2912570 0.2970885 0.3063763 0.3085148 0.3343891 0.3442301 0.3642599 0.3764807 0.3808782 0.4065177 0.4148754 0.4202367 0.4923618 0.5189207 0.5229977 0.5284307 0.5355168 0.6076206 0.6604973 0.6860441 0.7320668 0.7885163 0.8109021 0.8364637 0.8393143 0.8446842 0.8492997 0.8522625 0.8530737 0.8578079 0.8603624 0.8697064 0.8698220 0.8762122 0.8776315 0.8906091 0.9087037 0.9145533 0.9462641 0.9677033 0.9969965 0.9977150 1.0149545 1.0460350 1.0801356 1.1116105 1.1190011 1.1552575 1.2058951 1.2281660 1.2377352 1.2757952 1.3261455 1.4143558 1.4173869 1.4937348 1.5362575 1.5624838 1.5864161 1.6069999 1.6372138 1.6854439 1.7592988 1.7795103 1.7879478 1.8430722 1.8922231 1.9023534 1.9297228 1.9455241 1.9631678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2224.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 995.884 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.112 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.18519 0.33333 40 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444875 -3.3444661 -3.3410589 -3.3410359 -3.3349572 -3.3342315 -1.9698212 -1.9696673 -1.9691595 -1.9691341 -1.9690945 -1.9690560 -1.9689044 -1.9688777 -1.9680527 -1.9680151 -1.7293293 -1.7153383 -0.7980459 -0.7297548 -0.5417183 -0.5277595 -0.5240137 -0.5122602 -0.5068462 -0.4110073 -0.2470757 -0.1713070 0.2479122 0.2931619 0.2986118 0.3056607 0.3091435 0.3320189 0.3477757 0.3676329 0.3748203 0.3755586 0.4070234 0.4169339 0.4213091 0.4925486 0.5189050 0.5233643 0.5284888 0.5369252 0.6085107 0.6601234 0.6835561 0.7292244 0.7925188 0.8085402 0.8384920 0.8398482 0.8441457 0.8499971 0.8526028 0.8544896 0.8579905 0.8596238 0.8687844 0.8719409 0.8761759 0.8765244 0.8908277 0.9071491 0.9114227 0.9434949 0.9698226 0.9930905 1.0057168 1.0072579 1.0405285 1.0837340 1.1059506 1.1281934 1.1618147 1.1961284 1.2215452 1.2290805 1.2786274 1.3272325 1.4138195 1.4180372 1.5187172 1.5352503 1.5858102 1.5970512 1.6200392 1.6479496 1.6898016 1.7344555 1.7633236 1.7698250 1.8047345 1.8969858 1.8970188 1.9304199 1.9309598 1.9565300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1051.401 Mflops Seclr4(Backtransform (CPU)) : 0.060 430.107 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.18519 0.41667 41 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444878 -3.3444664 -3.3410587 -3.3410359 -3.3349571 -3.3342324 -1.9698186 -1.9696637 -1.9691631 -1.9691358 -1.9690953 -1.9690645 -1.9688959 -1.9688802 -1.9680541 -1.9680235 -1.7293284 -1.7153392 -0.7980368 -0.7297571 -0.5417187 -0.5280118 -0.5238911 -0.5122600 -0.5068696 -0.4106675 -0.2473777 -0.1711686 0.2453940 0.2934874 0.3004654 0.3051716 0.3098784 0.3301609 0.3511312 0.3699659 0.3711479 0.3736385 0.4072604 0.4183085 0.4220264 0.4927025 0.5188942 0.5236485 0.5285358 0.5378735 0.6091843 0.6620736 0.6793614 0.7271577 0.7967937 0.8053108 0.8379686 0.8438594 0.8445120 0.8501913 0.8533978 0.8548463 0.8581084 0.8582939 0.8682186 0.8749178 0.8760368 0.8763059 0.8911019 0.9012695 0.9129681 0.9417274 0.9704581 0.9906636 1.0026353 1.0119757 1.0367035 1.0881703 1.0999443 1.1292587 1.1759387 1.1903436 1.2163645 1.2167073 1.2806903 1.3278006 1.4115502 1.4205582 1.5346391 1.5450053 1.5985468 1.6059862 1.6342137 1.6676714 1.6933916 1.6993274 1.7466412 1.7505154 1.7858210 1.8962646 1.8990928 1.9172183 1.9347618 1.9543977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2303.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1105.529 Mflops Seclr4(Backtransform (CPU)) : 0.060 426.727 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.18519 0.50000 42 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3444878 -3.3444656 -3.3410587 -3.3410357 -3.3349567 -3.3342323 -1.9698195 -1.9696670 -1.9691622 -1.9691174 -1.9690940 -1.9690576 -1.9688992 -1.9688878 -1.9680511 -1.9680011 -1.7293279 -1.7153395 -0.7980322 -0.7297561 -0.5417182 -0.5280993 -0.5238497 -0.5122597 -0.5068779 -0.4105431 -0.2474881 -0.1711180 0.2445270 0.2935006 0.3011727 0.3050013 0.3102594 0.3294200 0.3527167 0.3692173 0.3708421 0.3731715 0.4073320 0.4187865 0.4222769 0.4927624 0.5188868 0.5237543 0.5285565 0.5382033 0.6094393 0.6637717 0.6768456 0.7264121 0.7998804 0.8025677 0.8380321 0.8438962 0.8477065 0.8494222 0.8540351 0.8548622 0.8570169 0.8583901 0.8681603 0.8757187 0.8758468 0.8769302 0.8913377 0.8988884 0.9134877 0.9412592 0.9704521 0.9901028 1.0012036 1.0142629 1.0353188 1.0920258 1.0955245 1.1287825 1.1822940 1.1948307 1.2044857 1.2149827 1.2816181 1.3278877 1.4107876 1.4214536 1.5343964 1.5568032 1.6083138 1.6095783 1.6350078 1.6713778 1.6948356 1.7036339 1.7180290 1.7456219 1.7830762 1.8979372 1.8992942 1.9103377 1.9374956 1.9545746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2345.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 951.763 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.00000 43 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3443506 -3.3443201 -3.3412064 -3.3411768 -3.3349261 -3.3342578 -1.9698042 -1.9696443 -1.9691428 -1.9690917 -1.9690800 -1.9690583 -1.9688878 -1.9688557 -1.9680061 -1.9680029 -1.7283232 -1.7154655 -0.7992337 -0.7400448 -0.5400949 -0.5279229 -0.5227441 -0.5130336 -0.5007394 -0.4104921 -0.2415357 -0.1715990 0.2689755 0.2809388 0.3017752 0.3098734 0.3101384 0.3382302 0.3384683 0.3571846 0.3723400 0.3894663 0.3971669 0.4143691 0.4202823 0.4904741 0.5141587 0.5160041 0.5213530 0.5317827 0.6138129 0.6599916 0.6749137 0.7310501 0.7876321 0.8156566 0.8329654 0.8428349 0.8449478 0.8455166 0.8477717 0.8502062 0.8577980 0.8596041 0.8684327 0.8705476 0.8774467 0.8821482 0.8990879 0.9095134 0.9396090 0.9480675 0.9660591 0.9703343 0.9957665 1.0489472 1.0640418 1.0748185 1.0835647 1.1203541 1.1839987 1.2357735 1.2394720 1.2432739 1.2541855 1.3162668 1.3914264 1.4346630 1.4637507 1.4958428 1.5422284 1.5801766 1.5851036 1.6461563 1.7057621 1.7670026 1.8459933 1.8568822 1.8986802 1.9189058 1.9270625 1.9566868 1.9752871 1.9983293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1286.747 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.22222 0.08333 44 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443507 -3.3443204 -3.3412069 -3.3411768 -3.3349249 -3.3342581 -1.9698015 -1.9696488 -1.9691490 -1.9691033 -1.9690817 -1.9690540 -1.9688954 -1.9688609 -1.9680029 -1.9679866 -1.7283230 -1.7154656 -0.7992302 -0.7400467 -0.5400949 -0.5278724 -0.5228363 -0.5130339 -0.5007337 -0.4104176 -0.2415728 -0.1715978 0.2673310 0.2826342 0.3013785 0.3096955 0.3103967 0.3366903 0.3390939 0.3590288 0.3719878 0.3867141 0.3994771 0.4143727 0.4205389 0.4904727 0.5141552 0.5160713 0.5213615 0.5319962 0.6140990 0.6584668 0.6768556 0.7303288 0.7880662 0.8157041 0.8327208 0.8428270 0.8431638 0.8479542 0.8479905 0.8501652 0.8577411 0.8595511 0.8687625 0.8706301 0.8772069 0.8814991 0.8987467 0.9107004 0.9354768 0.9470330 0.9665042 0.9749018 0.9947497 1.0415883 1.0645895 1.0726877 1.0929398 1.1192806 1.1815251 1.2279452 1.2396179 1.2415719 1.2641484 1.3137124 1.3926986 1.4292719 1.4741120 1.5001989 1.5414068 1.5818209 1.5879945 1.6472322 1.7064513 1.7678687 1.8414349 1.8489317 1.8955947 1.9141773 1.9232318 1.9542927 1.9732940 1.9863996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 960.398 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.16667 45 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443506 -3.3443204 -3.3412072 -3.3411761 -3.3349254 -3.3342581 -1.9697879 -1.9696499 -1.9691572 -1.9691019 -1.9690894 -1.9690412 -1.9688950 -1.9688587 -1.9680082 -1.9679903 -1.7283223 -1.7154665 -0.7992251 -0.7400510 -0.5400943 -0.5277224 -0.5230992 -0.5130335 -0.5007175 -0.4102131 -0.2416743 -0.1715942 0.2639550 0.2862285 0.3004513 0.3092289 0.3108982 0.3333838 0.3408927 0.3630340 0.3711308 0.3817254 0.4031799 0.4143820 0.4212109 0.4904786 0.5141470 0.5162621 0.5213803 0.5325074 0.6148987 0.6563146 0.6800632 0.7283749 0.7895403 0.8155155 0.8323775 0.8410688 0.8432372 0.8481707 0.8505248 0.8511288 0.8579879 0.8594540 0.8693197 0.8707010 0.8772357 0.8800739 0.8980663 0.9136223 0.9271351 0.9443191 0.9675239 0.9847425 0.9924621 1.0284997 1.0662915 1.0690569 1.1092939 1.1161522 1.1752924 1.2172218 1.2369531 1.2393108 1.2794260 1.3086893 1.3960569 1.4219623 1.4891957 1.5185218 1.5396873 1.5867686 1.5958377 1.6500523 1.7086782 1.7695729 1.8269419 1.8292182 1.8769723 1.9088035 1.9147662 1.9439911 1.9645307 1.9707096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 965.000 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.22222 0.25000 46 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443507 -3.3443212 -3.3412073 -3.3411762 -3.3349253 -3.3342590 -1.9697839 -1.9696550 -1.9691605 -1.9691028 -1.9690926 -1.9690432 -1.9688908 -1.9688668 -1.9680250 -1.9679886 -1.7283214 -1.7154676 -0.7992178 -0.7400573 -0.5400947 -0.5274852 -0.5234903 -0.5130338 -0.5006959 -0.4099350 -0.2418134 -0.1715890 0.2604540 0.2903151 0.2994215 0.3086296 0.3111140 0.3299084 0.3436288 0.3667502 0.3706671 0.3763247 0.4065395 0.4143360 0.4220659 0.4905095 0.5141307 0.5165291 0.5214023 0.5330784 0.6160299 0.6560392 0.6815585 0.7256783 0.7920453 0.8144095 0.8331503 0.8398936 0.8435979 0.8486992 0.8513147 0.8534030 0.8582195 0.8589215 0.8704062 0.8706191 0.8771207 0.8779097 0.8976386 0.9170779 0.9183209 0.9405550 0.9675028 0.9908759 0.9953844 1.0165615 1.0645520 1.0691439 1.1113691 1.1242326 1.1700729 1.2063961 1.2307667 1.2387392 1.2907875 1.3056771 1.4003336 1.4169195 1.5027290 1.5380374 1.5490757 1.5957762 1.6065969 1.6546286 1.7118722 1.7674008 1.7975477 1.8125699 1.8406766 1.9041357 1.9057839 1.9391027 1.9497413 1.9618142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1132.714 Mflops Seclr4(Backtransform (CPU)) : 0.060 426.727 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.22222 0.33333 47 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443509 -3.3443217 -3.3412076 -3.3411771 -3.3349255 -3.3342606 -1.9697984 -1.9696570 -1.9691669 -1.9691312 -1.9691045 -1.9690562 -1.9688933 -1.9688792 -1.9680455 -1.9680084 -1.7283204 -1.7154689 -0.7992099 -0.7400630 -0.5400972 -0.5271907 -0.5239395 -0.5130334 -0.5006742 -0.4096575 -0.2419530 -0.1715843 0.2575469 0.2942869 0.2986428 0.3080761 0.3106078 0.3270671 0.3469822 0.3673648 0.3710446 0.3726998 0.4092406 0.4141450 0.4228473 0.4905544 0.5141064 0.5168023 0.5214275 0.5334822 0.6172183 0.6584839 0.6801069 0.7229461 0.7954100 0.8120014 0.8350942 0.8390018 0.8435369 0.8487568 0.8514963 0.8540530 0.8578888 0.8584587 0.8698621 0.8725252 0.8756859 0.8770092 0.8975275 0.9101315 0.9200324 0.9368847 0.9659308 0.9910945 1.0046553 1.0078496 1.0600006 1.0727211 1.1055371 1.1305969 1.1738666 1.1966804 1.2246514 1.2352055 1.2957762 1.3063189 1.4043201 1.4139093 1.5187381 1.5369498 1.5803440 1.6120735 1.6178836 1.6605609 1.7152113 1.7439868 1.7746865 1.7954864 1.8069449 1.8956321 1.8984172 1.9340583 1.9446895 1.9577227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1063.009 Mflops Seclr4(Backtransform (CPU)) : 0.060 426.727 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.41667 48 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443516 -3.3443213 -3.3412075 -3.3411765 -3.3349255 -3.3342610 -1.9698001 -1.9696463 -1.9691637 -1.9691223 -1.9691108 -1.9690653 -1.9688883 -1.9688839 -1.9680467 -1.9680057 -1.7283196 -1.7154698 -0.7992035 -0.7400649 -0.5400969 -0.5269109 -0.5243305 -0.5130317 -0.5006584 -0.4094541 -0.2420553 -0.1715807 0.2556448 0.2969472 0.2989322 0.3076990 0.3093525 0.3252923 0.3503471 0.3665331 0.3668112 0.3749675 0.4112276 0.4137329 0.4233848 0.4906051 0.5140935 0.5170085 0.5214475 0.5336712 0.6181252 0.6633741 0.6758252 0.7209317 0.7990492 0.8090087 0.8384240 0.8385167 0.8440571 0.8483406 0.8523785 0.8542353 0.8565462 0.8588677 0.8695066 0.8744640 0.8750536 0.8774405 0.8977034 0.9040800 0.9219080 0.9344034 0.9642557 0.9919140 1.0031834 1.0110430 1.0566837 1.0767219 1.0999924 1.1291887 1.1840667 1.1926738 1.2201897 1.2270827 1.2984910 1.3070135 1.4070629 1.4123010 1.5330813 1.5364698 1.6077288 1.6270941 1.6338137 1.6699993 1.7067048 1.7180288 1.7448133 1.7823265 1.7958181 1.8886871 1.8938163 1.9227504 1.9500773 1.9607459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1042.435 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.22222 0.50000 49 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3443514 -3.3443213 -3.3412075 -3.3411764 -3.3349250 -3.3342611 -1.9698004 -1.9696426 -1.9691646 -1.9691168 -1.9691050 -1.9690577 -1.9688855 -1.9688839 -1.9680405 -1.9679909 -1.7283192 -1.7154701 -0.7992003 -0.7400633 -0.5400970 -0.5267840 -0.5244971 -0.5130316 -0.5006520 -0.4093794 -0.2420928 -0.1715793 0.2549852 0.2972219 0.3001106 0.3075647 0.3084615 0.3247094 0.3520740 0.3644231 0.3665651 0.3758079 0.4122222 0.4132742 0.4235726 0.4906252 0.5140882 0.5170862 0.5214590 0.5337201 0.6184679 0.6688916 0.6704962 0.7201893 0.8012367 0.8071898 0.8384344 0.8403916 0.8445882 0.8477154 0.8528410 0.8542491 0.8557824 0.8590562 0.8694781 0.8740477 0.8760689 0.8781516 0.8978312 0.9017085 0.9223899 0.9338093 0.9635625 0.9921725 1.0020014 1.0133202 1.0554600 1.0788425 1.0973600 1.1278170 1.1847886 1.1988017 1.2185887 1.2201202 1.2999356 1.3067777 1.4080359 1.4117619 1.5363553 1.5386607 1.6288646 1.6307447 1.6371347 1.6835649 1.6856977 1.7191382 1.7220884 1.7774006 1.7944090 1.8861299 1.8922885 1.9186454 1.9513743 1.9644960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1022.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.276 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.00000 50 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3441933 -3.3441543 -3.3413773 -3.3413389 -3.3348901 -3.3342911 -1.9697881 -1.9696433 -1.9691590 -1.9690933 -1.9690931 -1.9690615 -1.9688946 -1.9688639 -1.9680060 -1.9680004 -1.7272058 -1.7156655 -0.8003312 -0.7501910 -0.5382683 -0.5301595 -0.5202492 -0.5139745 -0.4938497 -0.4100824 -0.2361994 -0.1715479 0.2731511 0.2809816 0.3064519 0.3119950 0.3134167 0.3366898 0.3383680 0.3539983 0.3712658 0.3844352 0.3924545 0.4193110 0.4227800 0.4882728 0.5087499 0.5110714 0.5142487 0.5300722 0.6215548 0.6504002 0.6708823 0.7235803 0.7914320 0.8182903 0.8315419 0.8391606 0.8444590 0.8478816 0.8485732 0.8500887 0.8577538 0.8583007 0.8689130 0.8697119 0.8776063 0.8830146 0.9058193 0.9149734 0.9398414 0.9472780 0.9648625 0.9653709 0.9898389 1.0533600 1.0609642 1.0805765 1.1011040 1.1157116 1.2159410 1.2273272 1.2372009 1.2476570 1.2479498 1.3118333 1.3772423 1.4284480 1.4729555 1.4881662 1.5492789 1.5689817 1.6052352 1.6690010 1.7314730 1.7803166 1.8484398 1.8804004 1.8855864 1.9283346 1.9493614 1.9704839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1001.037 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.08333 51 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441935 -3.3441547 -3.3413772 -3.3413385 -3.3348886 -3.3342916 -1.9697835 -1.9696414 -1.9691581 -1.9690963 -1.9690943 -1.9690525 -1.9688863 -1.9688627 -1.9679998 -1.9679846 -1.7272056 -1.7156656 -0.8003282 -0.7501926 -0.5382678 -0.5300915 -0.5203360 -0.5139743 -0.4938496 -0.4100474 -0.2361747 -0.1715859 0.2724832 0.2818773 0.3058922 0.3118736 0.3136944 0.3343612 0.3389213 0.3560788 0.3714622 0.3818359 0.3946866 0.4192553 0.4229693 0.4882611 0.5087470 0.5111108 0.5142496 0.5300536 0.6219140 0.6500392 0.6724313 0.7229641 0.7917085 0.8183082 0.8313842 0.8394283 0.8433235 0.8487302 0.8491500 0.8503556 0.8577735 0.8582453 0.8693451 0.8700884 0.8777517 0.8824702 0.9051650 0.9164306 0.9391077 0.9412563 0.9642289 0.9719144 0.9898959 1.0506128 1.0538817 1.0867400 1.1050288 1.1147710 1.2051680 1.2277173 1.2349799 1.2461688 1.2605164 1.3090102 1.3785793 1.4278658 1.4811967 1.4896770 1.5480528 1.5713105 1.6084540 1.6692377 1.7317308 1.7812291 1.8428037 1.8753816 1.8796651 1.9256584 1.9434635 1.9718235 1.9866966 1.9989606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1212.121 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.25926 0.16667 52 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441936 -3.3441553 -3.3413774 -3.3413382 -3.3348889 -3.3342918 -1.9697684 -1.9696491 -1.9691602 -1.9691086 -1.9691054 -1.9690506 -1.9688912 -1.9688711 -1.9680027 -1.9679847 -1.7272049 -1.7156663 -0.8003248 -0.7501988 -0.5382676 -0.5298993 -0.5205807 -0.5139746 -0.4938505 -0.4099515 -0.2361065 -0.1716902 0.2709699 0.2841012 0.3046115 0.3115504 0.3140203 0.3297928 0.3405215 0.3595983 0.3724413 0.3770345 0.3983999 0.4190707 0.4234678 0.4882357 0.5087347 0.5112184 0.5142390 0.5299347 0.6229131 0.6500232 0.6757028 0.7212547 0.7924460 0.8181838 0.8307344 0.8398889 0.8413404 0.8490260 0.8501511 0.8519392 0.8580834 0.8581421 0.8697672 0.8700366 0.8777166 0.8807852 0.9040193 0.9198797 0.9313344 0.9365962 0.9625498 0.9829798 0.9897751 1.0358293 1.0555223 1.0877206 1.1119816 1.1183438 1.1904495 1.2160303 1.2420815 1.2433982 1.2761707 1.3048301 1.3820968 1.4257017 1.4910848 1.5066690 1.5453878 1.5783022 1.6168541 1.6697826 1.7324868 1.7828018 1.8264124 1.8602250 1.8622266 1.9192155 1.9303285 1.9612280 1.9735301 1.9842099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 944.612 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.25926 0.25000 53 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441932 -3.3441553 -3.3413778 -3.3413383 -3.3348896 -3.3342922 -1.9697691 -1.9696486 -1.9691600 -1.9691127 -1.9691029 -1.9690555 -1.9688909 -1.9688719 -1.9680242 -1.9679877 -1.7272041 -1.7156674 -0.8003223 -0.7502051 -0.5382679 -0.5296192 -0.5209334 -0.5139744 -0.4938506 -0.4098217 -0.2360130 -0.1718332 0.2692577 0.2871388 0.3031882 0.3111352 0.3133134 0.3257379 0.3430227 0.3617034 0.3718015 0.3747897 0.4018736 0.4187507 0.4241120 0.4882148 0.5087117 0.5113639 0.5142325 0.5296489 0.6243396 0.6517477 0.6784054 0.7188593 0.7938896 0.8173645 0.8304754 0.8398257 0.8403859 0.8490974 0.8508508 0.8536886 0.8575265 0.8584994 0.8700032 0.8708554 0.8777269 0.8783433 0.9033321 0.9218295 0.9237682 0.9327850 0.9603184 0.9896927 0.9937187 1.0240582 1.0583547 1.0844876 1.1077894 1.1310226 1.1810222 1.2046958 1.2365731 1.2487310 1.2838845 1.3068692 1.3866599 1.4234381 1.4968710 1.5394733 1.5428119 1.5902805 1.6279836 1.6704466 1.7336761 1.7788152 1.8036040 1.8295951 1.8449607 1.9111679 1.9118683 1.9563862 1.9654802 1.9695261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1030.074 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.33333 54 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441936 -3.3441549 -3.3413778 -3.3413382 -3.3348891 -3.3342929 -1.9697689 -1.9696455 -1.9691687 -1.9691105 -1.9690998 -1.9690528 -1.9688917 -1.9688733 -1.9680266 -1.9679944 -1.7272032 -1.7156686 -0.8003174 -0.7502109 -0.5382677 -0.5293131 -0.5213129 -0.5139739 -0.4938499 -0.4096927 -0.2359187 -0.1719769 0.2677349 0.2907422 0.3019808 0.3106627 0.3107499 0.3235939 0.3462119 0.3622575 0.3666083 0.3777841 0.4047015 0.4183203 0.4247083 0.4882200 0.5086876 0.5115261 0.5142258 0.5292237 0.6258421 0.6555292 0.6790051 0.7163742 0.7957783 0.8158655 0.8314372 0.8389875 0.8407188 0.8493436 0.8514030 0.8543434 0.8566195 0.8591499 0.8701782 0.8729935 0.8753089 0.8779254 0.9030678 0.9137385 0.9274812 0.9286693 0.9581004 0.9890544 1.0024254 1.0169843 1.0620927 1.0808095 1.1029040 1.1338010 1.1833423 1.1954904 1.2311139 1.2495521 1.2847607 1.3127220 1.3909644 1.4225542 1.5047319 1.5410698 1.5759380 1.6082560 1.6391865 1.6710707 1.7350900 1.7540121 1.7754916 1.8110865 1.8279000 1.8957441 1.9057567 1.9486336 1.9552298 1.9731976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1042.435 Mflops Seclr4(Backtransform (CPU)) : 0.070 362.880 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25926 0.41667 55 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441931 -3.3441555 -3.3413779 -3.3413384 -3.3348894 -3.3342943 -1.9697684 -1.9696459 -1.9691703 -1.9691261 -1.9691205 -1.9690643 -1.9688930 -1.9688711 -1.9680328 -1.9680064 -1.7272025 -1.7156694 -0.8003144 -0.7502159 -0.5382683 -0.5290686 -0.5216122 -0.5139736 -0.4938484 -0.4095985 -0.2358494 -0.1720827 0.2666870 0.2945758 0.3011219 0.3068551 0.3104801 0.3229662 0.3496982 0.3618979 0.3622221 0.3800734 0.4066086 0.4178916 0.4251162 0.4882356 0.5086705 0.5116442 0.5142228 0.5288298 0.6270006 0.6603203 0.6773412 0.7144953 0.7976182 0.8140792 0.8332385 0.8382625 0.8410145 0.8492317 0.8518681 0.8538613 0.8553899 0.8594416 0.8704768 0.8728109 0.8749507 0.8783652 0.9030191 0.9076110 0.9251949 0.9303527 0.9565208 0.9880659 1.0080128 1.0139870 1.0658140 1.0779720 1.0984216 1.1301238 1.1853574 1.1975938 1.2270911 1.2459596 1.2846930 1.3163495 1.3939666 1.4225980 1.5122735 1.5402246 1.6099358 1.6319779 1.6476430 1.6718881 1.7183021 1.7362948 1.7404374 1.8102742 1.8149304 1.8859536 1.9021234 1.9366380 1.9542950 1.9824727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1828.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1050.454 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.25926 0.50000 56 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3441935 -3.3441557 -3.3413778 -3.3413374 -3.3348893 -3.3342949 -1.9697547 -1.9696421 -1.9691840 -1.9691287 -1.9691267 -1.9690692 -1.9688916 -1.9688530 -1.9680238 -1.9679914 -1.7272021 -1.7156696 -0.8003121 -0.7502195 -0.5382673 -0.5289740 -0.5217269 -0.5139725 -0.4938484 -0.4095641 -0.2358240 -0.1721214 0.2663142 0.2969777 0.3006091 0.3045714 0.3103845 0.3228656 0.3518309 0.3593620 0.3621587 0.3809121 0.4073074 0.4177057 0.4252627 0.4882436 0.5086686 0.5116884 0.5142202 0.5286703 0.6274346 0.6630477 0.6757507 0.7137906 0.7985414 0.8131995 0.8342243 0.8380831 0.8414298 0.8492296 0.8522887 0.8538677 0.8547501 0.8595416 0.8711228 0.8716186 0.8756905 0.8787518 0.9031500 0.9052980 0.9238283 0.9314230 0.9559972 0.9876558 1.0099224 1.0132202 1.0676374 1.0769683 1.0964653 1.1281688 1.1835784 1.2031348 1.2256129 1.2429107 1.2847176 1.3174546 1.3950368 1.4227139 1.5154310 1.5399938 1.6280722 1.6477863 1.6508941 1.6730491 1.6967448 1.7214231 1.7368774 1.8100083 1.8110419 1.8825935 1.9010662 1.9323738 1.9544184 1.9878590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2345.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1354.055 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.29630 0.00000 57 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3440168 -3.3439695 -3.3415663 -3.3415194 -3.3348497 -3.3343284 -1.9697637 -1.9696332 -1.9691690 -1.9691040 -1.9690835 -1.9690551 -1.9688770 -1.9688586 -1.9679994 -1.9679936 -1.7260125 -1.7159513 -0.8012320 -0.7598290 -0.5362749 -0.5314698 -0.5188065 -0.5150907 -0.4864041 -0.4113243 -0.2299101 -0.1719189 0.2748171 0.2801191 0.3109776 0.3143438 0.3170900 0.3366898 0.3381587 0.3510830 0.3739104 0.3794717 0.3877379 0.4245696 0.4250413 0.4856631 0.5029204 0.5069720 0.5071850 0.5271059 0.6291493 0.6443773 0.6665725 0.7156237 0.7944686 0.8199248 0.8309046 0.8349507 0.8449523 0.8486372 0.8497213 0.8518730 0.8574470 0.8578330 0.8689607 0.8696146 0.8784542 0.8838087 0.9113556 0.9169264 0.9333898 0.9522793 0.9541234 0.9620095 0.9963715 1.0437910 1.0742947 1.0872819 1.1073228 1.1196241 1.2148278 1.2350597 1.2381919 1.2529766 1.2542212 1.3148786 1.3636974 1.4204334 1.4675146 1.4893837 1.5600332 1.5685194 1.6264091 1.6890571 1.7526770 1.7999046 1.8394730 1.8582491 1.9122657 1.9354031 1.9725367 1.9796705 1.9952158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.29630 0.08333 58 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440170 -3.3439697 -3.3415664 -3.3415189 -3.3348484 -3.3343294 -1.9697474 -1.9696313 -1.9691678 -1.9691147 -1.9690913 -1.9690489 -1.9688785 -1.9688646 -1.9680018 -1.9679918 -1.7260123 -1.7159512 -0.8012301 -0.7598306 -0.5362743 -0.5313981 -0.5188697 -0.5150907 -0.4864203 -0.4113177 -0.2298394 -0.1719811 0.2751343 0.2801777 0.3104819 0.3142708 0.3171685 0.3335646 0.3386424 0.3535748 0.3745028 0.3771279 0.3897235 0.4246968 0.4249696 0.4856584 0.5029183 0.5069611 0.5071884 0.5269016 0.6295737 0.6446638 0.6679886 0.7151377 0.7946061 0.8200068 0.8305518 0.8354059 0.8437930 0.8491220 0.8497471 0.8522326 0.8575165 0.8580922 0.8688920 0.8699110 0.8783640 0.8832354 0.9101430 0.9190161 0.9325401 0.9456149 0.9520392 0.9706591 0.9960951 1.0443233 1.0614192 1.0978148 1.1066415 1.1217682 1.2074021 1.2226793 1.2509988 1.2529787 1.2587554 1.3130153 1.3650394 1.4247865 1.4686177 1.4936026 1.5583124 1.5705861 1.6296474 1.6883327 1.7521396 1.8008943 1.8349453 1.8535534 1.9070431 1.9333409 1.9578728 1.9836342 1.9894425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 978.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.16667 59 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440163 -3.3439704 -3.3415667 -3.3415192 -3.3348489 -3.3343292 -1.9697454 -1.9696386 -1.9691640 -1.9691177 -1.9691019 -1.9690554 -1.9688906 -1.9688717 -1.9679954 -1.9679839 -1.7260117 -1.7159519 -0.8012295 -0.7598373 -0.5362751 -0.5311982 -0.5190484 -0.5150912 -0.4864643 -0.4113024 -0.2296453 -0.1721521 0.2758033 0.2806522 0.3092731 0.3140761 0.3167394 0.3281386 0.3400506 0.3573609 0.3726655 0.3763886 0.3931223 0.4247701 0.4250384 0.4856595 0.5028968 0.5069309 0.5072127 0.5263007 0.6307570 0.6459774 0.6713964 0.7137682 0.7946708 0.8199421 0.8295722 0.8358639 0.8416523 0.8500492 0.8501467 0.8533181 0.8574671 0.8585559 0.8690611 0.8703040 0.8781775 0.8816890 0.9084199 0.9222796 0.9303685 0.9348827 0.9514366 0.9815722 0.9948682 1.0457626 1.0462445 1.1031961 1.1045682 1.1308891 1.1936961 1.2117962 1.2495758 1.2584654 1.2698344 1.3132229 1.3686167 1.4309717 1.4734229 1.5078866 1.5543897 1.5771316 1.6379800 1.6861323 1.7510197 1.8015778 1.8225407 1.8386445 1.8937313 1.9286475 1.9357033 1.9696416 1.9890023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1022.567 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.25000 60 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440163 -3.3439705 -3.3415672 -3.3415188 -3.3348490 -3.3343296 -1.9697387 -1.9696415 -1.9691665 -1.9691183 -1.9691037 -1.9690592 -1.9688920 -1.9688533 -1.9680079 -1.9679817 -1.7260110 -1.7159529 -0.8012293 -0.7598453 -0.5362743 -0.5309130 -0.5193055 -0.5150911 -0.4865237 -0.4112827 -0.2293782 -0.1723879 0.2761190 0.2823266 0.3077163 0.3138232 0.3139828 0.3246757 0.3423116 0.3598044 0.3677197 0.3794086 0.3963100 0.4244677 0.4254738 0.4856741 0.5028699 0.5068916 0.5072477 0.5254013 0.6324525 0.6488693 0.6751105 0.7118057 0.7949302 0.8197670 0.8286327 0.8365731 0.8398609 0.8504354 0.8509087 0.8541369 0.8569580 0.8590777 0.8687658 0.8714404 0.8784484 0.8792544 0.9073502 0.9229051 0.9252641 0.9302325 0.9506939 0.9909818 0.9927477 1.0339259 1.0495942 1.1014932 1.1015306 1.1397125 1.1859521 1.2018282 1.2449542 1.2622059 1.2746558 1.3204625 1.3733328 1.4339389 1.4797583 1.5340961 1.5503883 1.5890656 1.6480490 1.6826340 1.7500439 1.7882628 1.8063065 1.8217146 1.8769236 1.9149513 1.9241248 1.9620023 1.9846949 1.9920497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1025.641 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.29630 0.33333 61 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440166 -3.3439701 -3.3415670 -3.3415186 -3.3348493 -3.3343300 -1.9697390 -1.9696390 -1.9691738 -1.9691302 -1.9691008 -1.9690559 -1.9688905 -1.9688528 -1.9680071 -1.9679955 -1.7260101 -1.7159540 -0.8012287 -0.7598535 -0.5362742 -0.5306123 -0.5195792 -0.5150904 -0.4865817 -0.4112633 -0.2291082 -0.1726262 0.2759090 0.2854806 0.3054159 0.3095079 0.3135909 0.3238820 0.3453055 0.3609143 0.3627200 0.3826158 0.3988441 0.4241237 0.4258754 0.4857116 0.5028413 0.5068559 0.5072936 0.5244212 0.6342580 0.6530632 0.6776622 0.7096990 0.7952429 0.8189733 0.8284698 0.8370686 0.8387734 0.8505485 0.8513935 0.8544158 0.8561209 0.8597377 0.8687411 0.8735527 0.8763048 0.8785068 0.9068035 0.9175049 0.9196293 0.9333871 0.9499721 0.9901452 0.9977984 1.0266760 1.0540343 1.0979433 1.0984350 1.1382407 1.1875377 1.1967783 1.2403264 1.2630932 1.2751672 1.3283160 1.3778711 1.4366806 1.4853809 1.5475085 1.5671250 1.6070963 1.6569056 1.6791800 1.7502153 1.7595440 1.7699205 1.8249777 1.8603838 1.9015726 1.9221712 1.9578200 1.9730992 1.9830808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2226.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1352.069 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.29630 0.41667 62 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440171 -3.3439709 -3.3415672 -3.3415188 -3.3348493 -3.3343320 -1.9697400 -1.9696433 -1.9691822 -1.9691404 -1.9691267 -1.9690673 -1.9688951 -1.9688551 -1.9680204 -1.9680040 -1.7260096 -1.7159547 -0.8012279 -0.7598599 -0.5362749 -0.5303812 -0.5197927 -0.5150904 -0.4866235 -0.4112497 -0.2289091 -0.1728027 0.2755855 0.2897981 0.3006203 0.3073085 0.3134223 0.3239275 0.3488905 0.3578936 0.3613105 0.3849571 0.4004817 0.4238307 0.4261454 0.4857504 0.5028195 0.5068258 0.5073253 0.5236598 0.6356537 0.6572033 0.6785206 0.7080554 0.7954949 0.8181139 0.8290236 0.8373504 0.8377716 0.8507703 0.8519457 0.8535605 0.8548255 0.8597880 0.8687565 0.8735681 0.8750349 0.8788912 0.9067449 0.9117253 0.9164728 0.9362806 0.9492842 0.9880828 1.0017060 1.0230642 1.0582145 1.0947261 1.0960402 1.1327051 1.1841275 1.2043668 1.2368816 1.2631245 1.2731720 1.3325753 1.3810740 1.4395971 1.4898942 1.5459267 1.5979047 1.6297246 1.6624417 1.6795602 1.7276604 1.7312476 1.7515768 1.8310820 1.8475700 1.8932080 1.9233191 1.9555479 1.9583113 1.9853836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 982.439 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.29630 0.50000 63 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3440170 -3.3439709 -3.3415673 -3.3415194 -3.3348492 -3.3343316 -1.9697401 -1.9696498 -1.9691653 -1.9691435 -1.9691245 -1.9690713 -1.9688969 -1.9688566 -1.9680173 -1.9679792 -1.7260093 -1.7159550 -0.8012272 -0.7598626 -0.5362749 -0.5302937 -0.5198734 -0.5150913 -0.4866385 -0.4112446 -0.2288359 -0.1728676 0.2754468 0.2948471 0.2951068 0.3068322 0.3133642 0.3240002 0.3521470 0.3542217 0.3614026 0.3858049 0.4010529 0.4237142 0.4262375 0.4857712 0.5028107 0.5068137 0.5073414 0.5233742 0.6361827 0.6590474 0.6785173 0.7074379 0.7957076 0.8177189 0.8294329 0.8374960 0.8376218 0.8513460 0.8525340 0.8530558 0.8540712 0.8598733 0.8689361 0.8725864 0.8754847 0.8793542 0.9070662 0.9096901 0.9152303 0.9373892 0.9489064 0.9874458 1.0029610 1.0220178 1.0600918 1.0933741 1.0951934 1.1302713 1.1822296 1.2089846 1.2356148 1.2631621 1.2715950 1.3337853 1.3822321 1.4408640 1.4917772 1.5454481 1.6118188 1.6445543 1.6642664 1.6864944 1.7048733 1.7120311 1.7525866 1.8340185 1.8426298 1.8898506 1.9248990 1.9521276 1.9551585 1.9872950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2290.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1002.621 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.00000 64 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3438224 -3.3437685 -3.3417724 -3.3417172 -3.3348066 -3.3343697 -1.9697226 -1.9696168 -1.9691770 -1.9691372 -1.9690845 -1.9690781 -1.9688771 -1.9688421 -1.9679950 -1.9679897 -1.7247772 -1.7163381 -0.8017817 -0.7687021 -0.5341586 -0.5318433 -0.5183418 -0.5163873 -0.4786025 -0.4142000 -0.2228552 -0.1729316 0.2735789 0.2778518 0.3151075 0.3168859 0.3202335 0.3377137 0.3391074 0.3531157 0.3750185 0.3767530 0.3831864 0.4250180 0.4313614 0.4828486 0.4969260 0.4995040 0.5042221 0.5230345 0.6366104 0.6415888 0.6624349 0.7073571 0.7971091 0.8203970 0.8301243 0.8309877 0.8454896 0.8488667 0.8508989 0.8540032 0.8575564 0.8582753 0.8675889 0.8704706 0.8788424 0.8847993 0.9138034 0.9155936 0.9314258 0.9380126 0.9596475 0.9596500 1.0067841 1.0362806 1.0863685 1.0944456 1.0965273 1.1383383 1.2021034 1.2221687 1.2401134 1.2620455 1.2901193 1.3222869 1.3508594 1.4136179 1.4412172 1.5110549 1.5714046 1.5737803 1.6463399 1.7018969 1.7686906 1.8240036 1.8249588 1.8363335 1.9414242 1.9491639 1.9604282 1.9792948 1.9820516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1010.728 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.33333 0.08333 65 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438223 -3.3437684 -3.3417722 -3.3417162 -3.3348053 -3.3343702 -1.9697110 -1.9696163 -1.9691802 -1.9691229 -1.9690903 -1.9690535 -1.9688762 -1.9688344 -1.9679891 -1.9679835 -1.7247771 -1.7163380 -0.8017804 -0.7687044 -0.5341581 -0.5317725 -0.5183796 -0.5163873 -0.4786357 -0.4142137 -0.2227564 -0.1730009 0.2740394 0.2777237 0.3147728 0.3168536 0.3199896 0.3361352 0.3381262 0.3554797 0.3730018 0.3775725 0.3848661 0.4250823 0.4312963 0.4828620 0.4969226 0.4994922 0.5041993 0.5227320 0.6370859 0.6422246 0.6637367 0.7070411 0.7970433 0.8204998 0.8298359 0.8314075 0.8445669 0.8491774 0.8510816 0.8544736 0.8575977 0.8586546 0.8676935 0.8708825 0.8790679 0.8844009 0.9119333 0.9174037 0.9308266 0.9390755 0.9486654 0.9702897 1.0057633 1.0370170 1.0717722 1.0962453 1.1065440 1.1404805 1.1986249 1.2148118 1.2455396 1.2611017 1.2934117 1.3213522 1.3521744 1.4212790 1.4421941 1.5127823 1.5715112 1.5728973 1.6492773 1.7000719 1.7677248 1.8213847 1.8261229 1.8315791 1.9366414 1.9473992 1.9492501 1.9719921 1.9855955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2156.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1026.771 Mflops Seclr4(Backtransform (CPU)) : 0.060 404.291 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.33333 0.16667 66 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438227 -3.3437688 -3.3417721 -3.3417161 -3.3348053 -3.3343701 -1.9697132 -1.9696265 -1.9691727 -1.9691249 -1.9690925 -1.9690526 -1.9688764 -1.9688362 -1.9679832 -1.9679740 -1.7247766 -1.7163386 -0.8017818 -0.7687114 -0.5341584 -0.5315768 -0.5184863 -0.5163874 -0.4787265 -0.4142543 -0.2224849 -0.1731921 0.2753147 0.2774578 0.3139187 0.3167590 0.3185956 0.3312472 0.3393353 0.3590918 0.3690245 0.3799572 0.3878267 0.4252324 0.4311063 0.4829158 0.4968984 0.4994400 0.5041548 0.5218700 0.6384118 0.6442366 0.6671012 0.7060926 0.7966059 0.8207716 0.8288080 0.8318687 0.8424930 0.8502839 0.8513249 0.8547735 0.8577085 0.8591079 0.8674086 0.8714893 0.8790907 0.8830322 0.9096716 0.9175182 0.9312887 0.9382437 0.9408526 0.9794900 1.0027222 1.0396882 1.0554549 1.0952015 1.1136247 1.1470844 1.1906208 1.2057518 1.2489547 1.2585129 1.3002355 1.3239443 1.3556669 1.4343888 1.4486459 1.5195079 1.5661821 1.5779820 1.6558557 1.6949780 1.7658430 1.8111929 1.8154447 1.8321480 1.9245198 1.9305945 1.9442863 1.9569412 1.9842720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2409.873 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1097.831 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.33333 0.25000 67 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438231 -3.3437689 -3.3417719 -3.3417163 -3.3348053 -3.3343710 -1.9697180 -1.9696296 -1.9691651 -1.9691374 -1.9690948 -1.9690658 -1.9688842 -1.9688545 -1.9680023 -1.9679762 -1.7247760 -1.7163395 -0.8017835 -0.7687199 -0.5341588 -0.5313022 -0.5186415 -0.5163875 -0.4788491 -0.4143103 -0.2221103 -0.1734574 0.2762081 0.2782935 0.3127165 0.3148385 0.3166366 0.3283898 0.3412828 0.3615892 0.3645622 0.3833853 0.3906099 0.4254086 0.4308291 0.4830037 0.4968652 0.4993698 0.5040967 0.5206646 0.6403160 0.6476025 0.6712950 0.7046446 0.7960236 0.8209462 0.8275196 0.8324419 0.8402635 0.8508214 0.8516470 0.8548213 0.8572281 0.8596929 0.8671233 0.8723406 0.8787899 0.8806047 0.9078287 0.9151878 0.9289562 0.9339813 0.9423969 0.9861825 0.9984195 1.0426427 1.0441708 1.0935109 1.1133416 1.1500122 1.1880638 1.1997681 1.2478823 1.2549546 1.3040033 1.3337198 1.3603522 1.4408664 1.4622065 1.5351095 1.5605109 1.5880082 1.6621265 1.6878531 1.7652655 1.7871696 1.7954297 1.8390529 1.9087085 1.9135947 1.9434162 1.9452175 1.9812909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.33333 0.33333 68 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438231 -3.3437689 -3.3417719 -3.3417164 -3.3348058 -3.3343710 -1.9697200 -1.9696301 -1.9691694 -1.9691476 -1.9690976 -1.9690660 -1.9688839 -1.9688545 -1.9680063 -1.9679910 -1.7247753 -1.7163404 -0.8017861 -0.7687285 -0.5341592 -0.5310167 -0.5188079 -0.5163871 -0.4789704 -0.4143668 -0.2217311 -0.1737275 0.2758395 0.2810817 0.3087522 0.3122479 0.3165209 0.3276186 0.3438771 0.3600600 0.3629433 0.3868012 0.3928011 0.4255526 0.4305325 0.4831109 0.4968332 0.4993024 0.5040478 0.5194278 0.6423546 0.6516920 0.6750386 0.7030554 0.7953309 0.8210616 0.8264440 0.8330472 0.8387287 0.8512372 0.8520135 0.8545202 0.8563819 0.8600666 0.8667035 0.8740420 0.8778969 0.8791014 0.9067879 0.9120821 0.9215111 0.9376566 0.9434033 0.9901990 0.9941603 1.0338686 1.0497444 1.0915391 1.1106475 1.1437887 1.1882391 1.2034209 1.2459043 1.2513515 1.3047337 1.3430397 1.3649459 1.4479270 1.4704872 1.5561242 1.5597545 1.6035180 1.6654367 1.6822330 1.7554115 1.7663705 1.7679179 1.8483097 1.8925084 1.9018931 1.9404631 1.9466493 1.9791541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1349.397 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.33333 0.41667 69 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438233 -3.3437695 -3.3417724 -3.3417166 -3.3348051 -3.3343726 -1.9697231 -1.9696438 -1.9691750 -1.9691443 -1.9691220 -1.9690612 -1.9688933 -1.9688559 -1.9680040 -1.9679836 -1.7247747 -1.7163411 -0.8017870 -0.7687362 -0.5341598 -0.5308001 -0.5189374 -0.5163880 -0.4790593 -0.4144096 -0.2214505 -0.1739284 0.2754468 0.2841823 0.3036653 0.3115305 0.3164404 0.3275568 0.3469294 0.3558229 0.3635708 0.3892409 0.3942006 0.4256315 0.4302953 0.4831996 0.4968059 0.4992545 0.5040113 0.5185109 0.6439462 0.6552017 0.6774329 0.7017598 0.7947425 0.8208919 0.8261122 0.8334094 0.8377049 0.8517970 0.8528287 0.8539827 0.8551936 0.8601023 0.8662628 0.8752798 0.8754955 0.8795753 0.9063768 0.9097988 0.9163286 0.9407089 0.9436370 0.9912893 0.9921189 1.0286855 1.0546276 1.0896698 1.1082665 1.1369356 1.1853258 1.2128493 1.2447007 1.2486738 1.3038093 1.3477782 1.3682471 1.4565885 1.4723602 1.5535625 1.5839960 1.6226243 1.6659829 1.6847690 1.7220654 1.7339884 1.7724830 1.8579743 1.8796376 1.8936536 1.9400714 1.9536657 1.9799219 1.9877617 1.9951838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3793.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 961.683 Mflops Seclr4(Backtransform (CPU)) : 0.040 641.390 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.33333 0.50000 70 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3438235 -3.3437696 -3.3417727 -3.3417170 -3.3348056 -3.3343726 -1.9697238 -1.9696468 -1.9691691 -1.9691562 -1.9691245 -1.9690724 -1.9688957 -1.9688582 -1.9680100 -1.9679797 -1.7247746 -1.7163413 -0.8017876 -0.7687388 -0.5341599 -0.5307196 -0.5189870 -0.5163882 -0.4790916 -0.4144252 -0.2213473 -0.1740026 0.2752964 0.2857875 0.3013301 0.3112980 0.3164088 0.3275860 0.3491841 0.3531668 0.3637529 0.3901158 0.3946782 0.4256550 0.4302054 0.4832364 0.4967961 0.4992313 0.5040013 0.5181685 0.6445488 0.6566230 0.6782201 0.7012579 0.7945292 0.8207352 0.8261148 0.8335982 0.8373297 0.8521841 0.8533176 0.8537488 0.8538458 0.8601164 0.8662535 0.8745102 0.8755042 0.8797068 0.9062799 0.9088436 0.9144772 0.9421117 0.9434234 0.9903644 0.9926636 1.0269307 1.0566425 1.0888072 1.1073919 1.1342572 1.1840804 1.2169684 1.2443684 1.2476732 1.3030574 1.3490174 1.3694482 1.4614823 1.4714820 1.5527301 1.5938645 1.6351746 1.6657590 1.6962609 1.7034949 1.7113057 1.7748982 1.8630375 1.8744341 1.8895477 1.9404636 1.9596770 1.9778915 1.9832453 1.9877959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.37037 0.00000 71 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3436145 -3.3435536 -3.3419912 -3.3419288 -3.3347610 -3.3344135 -1.9697139 -1.9696020 -1.9691822 -1.9691474 -1.9690827 -1.9690820 -1.9688613 -1.9688452 -1.9679861 -1.9679860 -1.7235339 -1.7168385 -0.8018147 -0.7766292 -0.5319663 -0.5313458 -0.5187701 -0.5178632 -0.4705607 -0.4185609 -0.2153093 -0.1748022 0.2704378 0.2743665 0.3187376 0.3195957 0.3224443 0.3368682 0.3438817 0.3601018 0.3714638 0.3786498 0.3789680 0.4235809 0.4381685 0.4800791 0.4910959 0.4918699 0.5022664 0.5183207 0.6413369 0.6439876 0.6587175 0.6989710 0.7992398 0.8196508 0.8274194 0.8292393 0.8464457 0.8493267 0.8522147 0.8561338 0.8586639 0.8587374 0.8659627 0.8710778 0.8787884 0.8851057 0.9083374 0.9146899 0.9286866 0.9321912 0.9583702 0.9632304 1.0186032 1.0319339 1.0845747 1.0927521 1.1019712 1.1587772 1.1879363 1.2153107 1.2403255 1.2704955 1.3225424 1.3321800 1.3388006 1.3985014 1.4303984 1.5352464 1.5738945 1.5896385 1.6616479 1.7004399 1.7829321 1.7932980 1.8356086 1.8514313 1.9433784 1.9481536 1.9630520 1.9677522 1.9681551 1.9959982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 981.601 Mflops Seclr4(Backtransform (CPU)) : 0.050 488.094 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.08333 72 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436145 -3.3435539 -3.3419910 -3.3419279 -3.3347592 -3.3344143 -1.9697030 -1.9696122 -1.9691888 -1.9691364 -1.9691011 -1.9690580 -1.9688622 -1.9688406 -1.9679847 -1.9679798 -1.7235339 -1.7168384 -0.8018145 -0.7766329 -0.5319658 -0.5312796 -0.5187850 -0.5178636 -0.4706077 -0.4185885 -0.2151997 -0.1748626 0.2705002 0.2743678 0.3184901 0.3195875 0.3220313 0.3371970 0.3420483 0.3615519 0.3698248 0.3796609 0.3803062 0.4235553 0.4381033 0.4801120 0.4910924 0.4918498 0.5022275 0.5179944 0.6421053 0.6444914 0.6598782 0.6988173 0.7989769 0.8198548 0.8276785 0.8289578 0.8455924 0.8495069 0.8524077 0.8561359 0.8587495 0.8591338 0.8658840 0.8714823 0.8790842 0.8847864 0.9075628 0.9139475 0.9296910 0.9331749 0.9508149 0.9696634 1.0167631 1.0330377 1.0790460 1.0847436 1.1125129 1.1614162 1.1860353 1.2102576 1.2419807 1.2698679 1.3252650 1.3316147 1.3400058 1.4073644 1.4319630 1.5357162 1.5750105 1.5868463 1.6633246 1.6980255 1.7823524 1.7917518 1.8293909 1.8530861 1.9390273 1.9422628 1.9602142 1.9638454 1.9661738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1841.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1041.271 Mflops Seclr4(Backtransform (CPU)) : 0.040 608.890 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.37037 0.16667 73 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436149 -3.3435540 -3.3419905 -3.3419276 -3.3347591 -3.3344146 -1.9697058 -1.9696174 -1.9691901 -1.9691456 -1.9690955 -1.9690553 -1.9688606 -1.9688368 -1.9679846 -1.9679790 -1.7235334 -1.7168389 -0.8018173 -0.7766405 -0.5319659 -0.5310966 -0.5188281 -0.5178635 -0.4707342 -0.4186679 -0.2148982 -0.1750292 0.2705943 0.2744712 0.3178362 0.3195588 0.3205955 0.3381595 0.3386924 0.3640504 0.3665137 0.3824725 0.3827287 0.4234715 0.4379242 0.4802132 0.4910689 0.4917779 0.5021306 0.5170909 0.6443384 0.6458953 0.6629955 0.6983219 0.7984590 0.8202850 0.8276790 0.8283812 0.8435337 0.8503594 0.8524034 0.8561362 0.8587344 0.8596768 0.8657302 0.8721471 0.8790739 0.8838672 0.9050947 0.9122545 0.9327489 0.9353338 0.9414056 0.9757514 1.0120151 1.0368020 1.0623008 1.0848968 1.1195115 1.1650820 1.1838631 1.2034655 1.2411235 1.2681628 1.3293624 1.3364110 1.3432741 1.4256360 1.4382777 1.5381223 1.5791057 1.5801870 1.6659843 1.6913119 1.7824661 1.7861696 1.8120400 1.8571611 1.9233369 1.9342194 1.9532597 1.9542852 1.9653846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2324.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1122.059 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.37037 0.25000 74 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436149 -3.3435538 -3.3419905 -3.3419276 -3.3347591 -3.3344152 -1.9697046 -1.9696140 -1.9691819 -1.9691480 -1.9690869 -1.9690661 -1.9688596 -1.9688380 -1.9679925 -1.9679697 -1.7235330 -1.7168395 -0.8018212 -0.7766483 -0.5319655 -0.5308413 -0.5188926 -0.5178632 -0.4709057 -0.4187763 -0.2144816 -0.1752621 0.2705472 0.2748707 0.3169729 0.3180072 0.3195226 0.3361903 0.3396777 0.3628103 0.3659653 0.3850152 0.3862815 0.4233162 0.4376688 0.4803647 0.4910376 0.4916813 0.5020040 0.5158532 0.6476988 0.6479097 0.6671613 0.6975091 0.7977258 0.8210025 0.8267583 0.8287594 0.8414316 0.8507613 0.8527580 0.8559381 0.8585667 0.8602110 0.8652686 0.8732462 0.8792197 0.8822458 0.9022276 0.9104916 0.9329593 0.9369208 0.9377059 0.9791620 1.0058194 1.0426184 1.0481488 1.0848563 1.1199779 1.1587133 1.1882856 1.2043463 1.2369592 1.2658092 1.3298680 1.3477143 1.3487512 1.4375384 1.4546538 1.5456536 1.5728095 1.5875193 1.6660174 1.6823201 1.7743179 1.7860971 1.7863514 1.8616680 1.9029731 1.9301511 1.9385955 1.9507700 1.9689116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.207 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.37037 0.33333 75 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436150 -3.3435540 -3.3419904 -3.3419281 -3.3347593 -3.3344151 -1.9697053 -1.9696169 -1.9691747 -1.9691492 -1.9691003 -1.9690668 -1.9688646 -1.9688414 -1.9679943 -1.9679793 -1.7235324 -1.7168403 -0.8018255 -0.7766572 -0.5319658 -0.5305785 -0.5189643 -0.5178640 -0.4710776 -0.4188845 -0.2140588 -0.1755011 0.2703336 0.2755562 0.3147658 0.3162785 0.3194869 0.3349726 0.3415804 0.3592220 0.3671475 0.3868032 0.3899447 0.4231034 0.4374007 0.4805351 0.4910065 0.4915834 0.5018889 0.5146091 0.6500696 0.6514073 0.6712489 0.6965105 0.7968411 0.8216436 0.8256882 0.8293007 0.8395956 0.8508457 0.8532409 0.8553965 0.8580071 0.8603806 0.8645662 0.8745667 0.8793856 0.8800892 0.8997343 0.9092280 0.9260604 0.9394030 0.9411361 0.9804233 1.0000292 1.0372838 1.0490605 1.0845316 1.1173292 1.1487165 1.1899168 1.2140637 1.2334254 1.2634102 1.3299168 1.3521357 1.3585020 1.4473682 1.4688595 1.5608014 1.5667719 1.6003618 1.6628513 1.6755306 1.7517035 1.7583693 1.7936130 1.8613915 1.8911189 1.9231137 1.9324045 1.9485645 1.9767921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1267.504 Mflops Seclr4(Backtransform (CPU)) : 0.040 610.118 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.37037 0.41667 76 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436151 -3.3435544 -3.3419896 -3.3419278 -3.3347585 -3.3344159 -1.9697087 -1.9696121 -1.9691562 -1.9691451 -1.9691059 -1.9690562 -1.9688596 -1.9688294 -1.9679925 -1.9679686 -1.7235320 -1.7168408 -0.8018282 -0.7766634 -0.5319656 -0.5303809 -0.5190212 -0.5178636 -0.4712031 -0.4189638 -0.2137455 -0.1756797 0.2701059 0.2762246 0.3122705 0.3157165 0.3194665 0.3345365 0.3434719 0.3562789 0.3677769 0.3879407 0.3925271 0.4229094 0.4372018 0.4806707 0.4909881 0.4915180 0.5018072 0.5137015 0.6517633 0.6543663 0.6741902 0.6956821 0.7962352 0.8221719 0.8247991 0.8299264 0.8384735 0.8512023 0.8537395 0.8550803 0.8574380 0.8605196 0.8642427 0.8758409 0.8781234 0.8805189 0.8983749 0.9086153 0.9215606 0.9406876 0.9441149 0.9807204 0.9963928 1.0304320 1.0542664 1.0839513 1.1145688 1.1413000 1.1902222 1.2205441 1.2342858 1.2616425 1.3294428 1.3553882 1.3629944 1.4572353 1.4749063 1.5630614 1.5769901 1.6166904 1.6590935 1.6767277 1.7222874 1.7333558 1.8018242 1.8559993 1.8911148 1.9105491 1.9368156 1.9489851 1.9885795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1062.417 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.088 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.37037 0.50000 77 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3436151 -3.3435544 -3.3419900 -3.3419281 -3.3347586 -3.3344160 -1.9697080 -1.9696143 -1.9691559 -1.9691532 -1.9691134 -1.9690635 -1.9688621 -1.9688325 -1.9679908 -1.9679634 -1.7235318 -1.7168410 -0.8018290 -0.7766663 -0.5319658 -0.5303085 -0.5190438 -0.5178642 -0.4712501 -0.4189933 -0.2136301 -0.1757462 0.2700122 0.2765050 0.3113205 0.3155202 0.3194580 0.3344381 0.3443832 0.3550064 0.3679734 0.3883304 0.3934554 0.4228274 0.4371260 0.4807223 0.4909787 0.4914909 0.5017771 0.5133651 0.6524073 0.6555091 0.6752605 0.6953344 0.7959945 0.8222868 0.8245842 0.8301156 0.8379384 0.8513727 0.8540770 0.8549975 0.8569438 0.8604949 0.8641957 0.8761201 0.8772266 0.8803565 0.8977518 0.9083140 0.9199096 0.9411399 0.9452279 0.9806768 0.9952441 1.0278952 1.0563232 1.0835892 1.1134459 1.1386272 1.1903416 1.2213999 1.2364406 1.2609777 1.3290831 1.3565734 1.3640530 1.4619892 1.4758838 1.5618352 1.5830931 1.6277398 1.6574474 1.6802168 1.7127457 1.7146004 1.8055599 1.8534143 1.8924856 1.9054434 1.9387999 1.9503113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1382.834 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.40741 0.00000 78 MATRIX SIZE 1002 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3433953 -3.3433281 -3.3422196 -3.3421518 -3.3347126 -3.3344604 -1.9697025 -1.9696140 -1.9691930 -1.9691769 -1.9690892 -1.9690809 -1.9688596 -1.9688485 -1.9679870 -1.9679832 -1.7223150 -1.7174609 -0.8011731 -0.7834935 -0.5301084 -0.5297411 -0.5199622 -0.5195141 -0.4623695 -0.4241819 -0.2076039 -0.1777060 0.2669883 0.2704111 0.3217405 0.3224347 0.3240443 0.3354825 0.3503013 0.3691000 0.3694425 0.3752275 0.3795046 0.4198150 0.4453591 0.4777872 0.4840991 0.4858117 0.5014393 0.5135399 0.6427585 0.6513698 0.6555317 0.6906030 0.8012644 0.8168948 0.8251739 0.8281168 0.8474345 0.8494284 0.8531284 0.8579361 0.8591846 0.8603563 0.8644781 0.8718219 0.8781128 0.8850218 0.9029901 0.9058811 0.9284165 0.9327999 0.9580881 0.9644700 1.0313610 1.0313929 1.0724055 1.0911335 1.1100845 1.1695697 1.1856765 1.2157628 1.2382619 1.2792339 1.3274907 1.3349710 1.3431353 1.3766034 1.4496120 1.5575292 1.5763906 1.6067781 1.6684251 1.6806491 1.7665979 1.8008003 1.8452600 1.8729745 1.8969357 1.9405653 1.9538192 1.9600348 1.9882927 1.9911427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.40741 0.08333 79 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3433951 -3.3433285 -3.3422193 -3.3421508 -3.3347108 -3.3344614 -1.9696922 -1.9696240 -1.9691950 -1.9691596 -1.9690947 -1.9690670 -1.9688587 -1.9688442 -1.9679842 -1.9679816 -1.7223151 -1.7174608 -0.8011732 -0.7834964 -0.5300483 -0.5297403 -0.5199581 -0.5195145 -0.4624237 -0.4242193 -0.2074986 -0.1777438 0.2667879 0.2703508 0.3215263 0.3224393 0.3236687 0.3357155 0.3496284 0.3678912 0.3698528 0.3762000 0.3807312 0.4196992 0.4452961 0.4778301 0.4840703 0.4858116 0.5013835 0.5132510 0.6435265 0.6518749 0.6565398 0.6906079 0.8010583 0.8172201 0.8253985 0.8278430 0.8467645 0.8496333 0.8535972 0.8575286 0.8597170 0.8604783 0.8645600 0.8722984 0.8784395 0.8849147 0.9016351 0.9061432 0.9296145 0.9335037 0.9528367 0.9678120 1.0288905 1.0329483 1.0730617 1.0808584 1.1168949 1.1706283 1.1854648 1.2127369 1.2381768 1.2789391 1.3285392 1.3345194 1.3441324 1.3883503 1.4506865 1.5572457 1.5777069 1.6035530 1.6681843 1.6790087 1.7637840 1.8016868 1.8361471 1.8739821 1.8989636 1.9362709 1.9492120 1.9649175 1.9851605 1.9939844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4079.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 974.275 Mflops Seclr4(Backtransform (CPU)) : 0.050 488.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.16667 80 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3433951 -3.3433281 -3.3422190 -3.3421508 -3.3347108 -3.3344615 -1.9696890 -1.9696227 -1.9691921 -1.9691562 -1.9690903 -1.9690680 -1.9688571 -1.9688282 -1.9679821 -1.9679767 -1.7223147 -1.7174611 -0.8011770 -0.7835022 -0.5298835 -0.5297393 -0.5199485 -0.5195143 -0.4625711 -0.4243253 -0.2072094 -0.1778495 0.2662761 0.2701372 0.3209403 0.3224512 0.3226350 0.3363829 0.3482253 0.3654211 0.3707115 0.3779919 0.3839264 0.4193536 0.4451287 0.4779579 0.4839814 0.4857995 0.5012396 0.5124480 0.6456939 0.6532576 0.6592838 0.6905681 0.8006770 0.8179541 0.8256444 0.8272219 0.8448569 0.8499801 0.8537657 0.8573238 0.8604319 0.8605869 0.8643008 0.8730319 0.8790104 0.8847114 0.8981917 0.9062097 0.9327617 0.9353554 0.9447841 0.9705274 1.0224693 1.0376088 1.0646162 1.0744740 1.1230015 1.1678557 1.1878007 1.2112026 1.2352556 1.2781407 1.3314293 1.3329800 1.3535706 1.4122096 1.4539493 1.5573238 1.5822351 1.5957671 1.6659246 1.6741889 1.7558710 1.8058750 1.8150137 1.8750804 1.8957037 1.9301470 1.9407258 1.9728324 1.9817370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2324.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1041.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.926 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.40741 0.25000 81 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3433951 -3.3433282 -3.3422183 -3.3421510 -3.3347106 -3.3344618 -1.9696895 -1.9696202 -1.9691827 -1.9691529 -1.9690875 -1.9690659 -1.9688575 -1.9688261 -1.9679873 -1.9679653 -1.7223144 -1.7174616 -0.8011832 -0.7835114 -0.5297395 -0.5296544 -0.5199386 -0.5195151 -0.4627733 -0.4244705 -0.2068094 -0.1779986 0.2656580 0.2697447 0.3201181 0.3212637 0.3224587 0.3373886 0.3469871 0.3627041 0.3715785 0.3796884 0.3879813 0.4188044 0.4448890 0.4781457 0.4838559 0.4857847 0.5010490 0.5113579 0.6487869 0.6552500 0.6630493 0.6904082 0.8002467 0.8191095 0.8259953 0.8261570 0.8428840 0.8501479 0.8539572 0.8567837 0.8606005 0.8611385 0.8633573 0.8740490 0.8793810 0.8841938 0.8944577 0.9058285 0.9361653 0.9371952 0.9384802 0.9708952 1.0143226 1.0441933 1.0494390 1.0761191 1.1236411 1.1589748 1.1907498 1.2192056 1.2300270 1.2770498 1.3336038 1.3353865 1.3659208 1.4370331 1.4595637 1.5611011 1.5867778 1.5904138 1.6602174 1.6671904 1.7443420 1.7877905 1.8145653 1.8646666 1.8883479 1.9301148 1.9375280 1.9633935 1.9940897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1026.771 Mflops Seclr4(Backtransform (CPU)) : 0.060 400.207 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.40741 0.33333 82 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3433943 -3.3433280 -3.3422186 -3.3421512 -3.3347111 -3.3344613 -1.9696898 -1.9696111 -1.9691675 -1.9691579 -1.9690836 -1.9690689 -1.9688498 -1.9688296 -1.9679871 -1.9679725 -1.7223140 -1.7174621 -0.8011886 -0.7835201 -0.5297396 -0.5294203 -0.5199327 -0.5195149 -0.4629758 -0.4246157 -0.2064035 -0.1781538 0.2651292 0.2692383 0.3192039 0.3200438 0.3224715 0.3385392 0.3462256 0.3602198 0.3722822 0.3810069 0.3917971 0.4181397 0.4446462 0.4783474 0.4837347 0.4857671 0.5008688 0.5102702 0.6520592 0.6573818 0.6668703 0.6901072 0.7998606 0.8202570 0.8248771 0.8266574 0.8411213 0.8499217 0.8542589 0.8565355 0.8607153 0.8610818 0.8626023 0.8753376 0.8797960 0.8829706 0.8915450 0.9055826 0.9310295 0.9385794 0.9424108 0.9699817 1.0069636 1.0371805 1.0508547 1.0774419 1.1208615 1.1493770 1.1936291 1.2222412 1.2339991 1.2759503 1.3352035 1.3394137 1.3750260 1.4568104 1.4666738 1.5717369 1.5791759 1.6017139 1.6527124 1.6615775 1.7300692 1.7577057 1.8262473 1.8408369 1.8872542 1.9354300 1.9394985 1.9505446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1830.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1026.771 Mflops Seclr4(Backtransform (CPU)) : 0.050 480.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.40741 0.41667 83 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3433945 -3.3433285 -3.3422183 -3.3421510 -3.3347103 -3.3344619 -1.9696919 -1.9696110 -1.9691663 -1.9691504 -1.9690939 -1.9690585 -1.9688530 -1.9688318 -1.9679844 -1.9679579 -1.7223136 -1.7174625 -0.8011928 -0.7835265 -0.5297399 -0.5292462 -0.5199310 -0.5195150 -0.4631242 -0.4247227 -0.2061023 -0.1782713 0.2648013 0.2687892 0.3184337 0.3192988 0.3224794 0.3395175 0.3458667 0.3584037 0.3727345 0.3818394 0.3945155 0.4175466 0.4444654 0.4785029 0.4836470 0.4857539 0.5007440 0.5094782 0.6545476 0.6590470 0.6697115 0.6897533 0.7997074 0.8212054 0.8238854 0.8271170 0.8400866 0.8500438 0.8544914 0.8563068 0.8605845 0.8606742 0.8623515 0.8763025 0.8799334 0.8812770 0.8901583 0.9053195 0.9270944 0.9400402 0.9454547 0.9689968 1.0023532 1.0288639 1.0559013 1.0781352 1.1176641 1.1425724 1.1969893 1.2173761 1.2444952 1.2751452 1.3364526 1.3424015 1.3789808 1.4692943 1.4724658 1.5742871 1.5847498 1.6142770 1.6464645 1.6625409 1.7131660 1.7306989 1.8212705 1.8369390 1.8861824 1.9396210 1.9422001 1.9442852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2156.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1043.332 Mflops Seclr4(Backtransform (CPU)) : 0.050 480.249 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.40741 0.50000 84 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3433948 -3.3433287 -3.3422179 -3.3421510 -3.3347097 -3.3344625 -1.9696911 -1.9696165 -1.9691608 -1.9691403 -1.9691055 -1.9690654 -1.9688498 -1.9688317 -1.9679839 -1.9679609 -1.7223135 -1.7174626 -0.8011934 -0.7835291 -0.5297400 -0.5291818 -0.5199316 -0.5195151 -0.4631777 -0.4247623 -0.2059914 -0.1783151 0.2646956 0.2686068 0.3181405 0.3190551 0.3224819 0.3399149 0.3457687 0.3577202 0.3728888 0.3821225 0.3955090 0.4172983 0.4443990 0.4785631 0.4836121 0.4857484 0.5006990 0.5091845 0.6554920 0.6596854 0.6707660 0.6896040 0.7996553 0.8216633 0.8234019 0.8272840 0.8392643 0.8500170 0.8547227 0.8562627 0.8603144 0.8604946 0.8623943 0.8766311 0.8801745 0.8805472 0.8897098 0.9052878 0.9255390 0.9405306 0.9466356 0.9685511 1.0008970 1.0258165 1.0578100 1.0781845 1.1163378 1.1401557 1.1988218 1.2150036 1.2486440 1.2748462 1.3368751 1.3435014 1.3797806 1.4731766 1.4751136 1.5726282 1.5895615 1.6225982 1.6440866 1.6655733 1.7039183 1.7179265 1.8140661 1.8414561 1.8856013 1.9349179 1.9445494 1.9477800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.44444 0.00000 85 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3431653 -3.3430949 -3.3424532 -3.3423829 -3.3346626 -3.3345097 -1.9696830 -1.9695907 -1.9691948 -1.9691764 -1.9690991 -1.9690898 -1.9688496 -1.9688195 -1.9679962 -1.9679754 -1.7211501 -1.7182085 -0.7997066 -0.7892262 -0.5283067 -0.5275247 -0.5217403 -0.5213273 -0.4541362 -0.4307992 -0.2000871 -0.1817415 0.2644758 0.2668562 0.3239530 0.3251453 0.3253524 0.3335103 0.3574741 0.3680726 0.3721069 0.3737816 0.3844391 0.4135806 0.4528486 0.4762483 0.4765179 0.4814595 0.5017668 0.5092243 0.6450467 0.6527634 0.6588417 0.6823741 0.8034947 0.8131378 0.8245574 0.8270143 0.8482508 0.8488581 0.8547155 0.8595619 0.8602645 0.8606325 0.8670544 0.8730540 0.8775980 0.8835881 0.8981804 0.8991049 0.9303173 0.9332487 0.9588401 0.9638230 1.0345215 1.0448735 1.0607577 1.0832060 1.1192030 1.1555057 1.2082387 1.2251211 1.2339108 1.2881690 1.3150018 1.3168948 1.3537229 1.3706718 1.4872868 1.5709810 1.5807708 1.6242791 1.6455521 1.6656400 1.7574279 1.8252232 1.8463640 1.8594992 1.8855614 1.9241950 1.9461004 1.9548131 1.9938905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1479.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 993.579 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.926 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.44444 0.08333 86 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431658 -3.3430947 -3.3424535 -3.3423820 -3.3346611 -3.3345101 -1.9696696 -1.9696170 -1.9691929 -1.9691774 -1.9690880 -1.9690680 -1.9688502 -1.9688165 -1.9679768 -1.9679728 -1.7211501 -1.7182085 -0.7997066 -0.7892293 -0.5282548 -0.5275235 -0.5217196 -0.5213276 -0.4541936 -0.4308453 -0.1999991 -0.1817484 0.2641606 0.2666620 0.3237507 0.3248573 0.3253702 0.3336488 0.3575881 0.3673312 0.3726889 0.3741787 0.3850998 0.4133923 0.4527932 0.4762118 0.4765574 0.4814664 0.5016849 0.5089942 0.6457755 0.6536292 0.6593047 0.6825306 0.8033883 0.8135031 0.8247394 0.8268392 0.8478730 0.8495265 0.8548819 0.8590496 0.8604980 0.8608551 0.8669025 0.8732974 0.8777748 0.8833610 0.8962470 0.9002638 0.9312121 0.9339059 0.9552233 0.9648654 1.0365188 1.0416197 1.0619009 1.0761591 1.1228553 1.1560908 1.2060503 1.2252131 1.2332717 1.2882069 1.3144307 1.3177517 1.3566897 1.3814398 1.4877701 1.5702306 1.5824370 1.6208217 1.6452082 1.6636909 1.7528257 1.8278794 1.8315039 1.8663221 1.8850937 1.9299001 1.9449704 1.9516029 1.9886120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1047.582 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.44444 0.16667 87 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431657 -3.3430951 -3.3424538 -3.3423826 -3.3346610 -3.3345103 -1.9696737 -1.9696231 -1.9691901 -1.9691648 -1.9690919 -1.9690768 -1.9688514 -1.9688311 -1.9679787 -1.9679771 -1.7211499 -1.7182087 -0.7997123 -0.7892362 -0.5281121 -0.5275242 -0.5216675 -0.5213285 -0.4543495 -0.4309727 -0.1997575 -0.1817686 0.2633573 0.2660685 0.3232106 0.3241349 0.3254008 0.3340359 0.3579296 0.3657932 0.3737638 0.3750732 0.3870066 0.4128343 0.4526262 0.4760981 0.4766838 0.4814772 0.5014734 0.5083573 0.6477845 0.6559846 0.6605775 0.6828956 0.8033570 0.8143314 0.8248034 0.8261863 0.8462793 0.8494499 0.8553727 0.8582760 0.8606079 0.8606222 0.8664017 0.8741156 0.8781196 0.8834035 0.8932694 0.9005898 0.9336770 0.9358532 0.9486550 0.9645278 1.0334625 1.0414827 1.0616357 1.0645320 1.1271989 1.1555344 1.2013138 1.2271468 1.2326221 1.2882906 1.3147761 1.3200757 1.3675471 1.4036592 1.4895635 1.5696672 1.5871074 1.6122002 1.6441038 1.6575989 1.7404929 1.8077428 1.8359621 1.8684544 1.8773757 1.9408567 1.9441452 1.9495787 1.9888808 1.9996486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1162.330 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.44444 0.25000 88 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431654 -3.3430948 -3.3424540 -3.3423829 -3.3346616 -3.3345102 -1.9696741 -1.9696224 -1.9691808 -1.9691695 -1.9690892 -1.9690766 -1.9688466 -1.9688332 -1.9679897 -1.9679712 -1.7211499 -1.7182092 -0.7997196 -0.7892449 -0.5279151 -0.5275245 -0.5215978 -0.5213285 -0.4545637 -0.4311463 -0.1994239 -0.1817998 0.2623740 0.2651363 0.3225043 0.3232909 0.3254454 0.3345917 0.3584547 0.3641292 0.3747713 0.3759755 0.3898209 0.4119552 0.4524048 0.4759480 0.4768643 0.4814941 0.5011873 0.5074921 0.6506069 0.6592434 0.6623905 0.6833593 0.8035092 0.8157080 0.8249144 0.8253917 0.8446042 0.8490793 0.8551931 0.8579342 0.8602955 0.8605375 0.8655764 0.8750367 0.8785575 0.8836041 0.8897572 0.9006186 0.9366735 0.9389839 0.9420963 0.9624723 1.0234116 1.0466191 1.0479936 1.0677861 1.1273436 1.1510330 1.1988976 1.2241309 1.2409300 1.2884421 1.3175936 1.3233469 1.3809817 1.4269451 1.4936419 1.5727778 1.5951806 1.6020012 1.6423726 1.6484319 1.7239077 1.7811196 1.8485771 1.8545590 1.8663001 1.9399536 1.9511558 1.9594415 1.9966165 1.9998605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2149.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1007.668 Mflops Seclr4(Backtransform (CPU)) : 0.050 479.279 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.44444 0.33333 89 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431653 -3.3430948 -3.3424537 -3.3423825 -3.3346610 -3.3345100 -1.9696737 -1.9696221 -1.9691704 -1.9691597 -1.9690797 -1.9690676 -1.9688455 -1.9688297 -1.9679724 -1.9679616 -1.7211495 -1.7182094 -0.7997256 -0.7892534 -0.5277142 -0.5275244 -0.5215294 -0.5213283 -0.4547774 -0.4313202 -0.1990859 -0.1818351 0.2615134 0.2640743 0.3218936 0.3225393 0.3254897 0.3351853 0.3590095 0.3626671 0.3755462 0.3766582 0.3928672 0.4108572 0.4521859 0.4757994 0.4770583 0.4815119 0.5009143 0.5066381 0.6535251 0.6625790 0.6643178 0.6837506 0.8039957 0.8171477 0.8243504 0.8253361 0.8431451 0.8487815 0.8554453 0.8576316 0.8603967 0.8604167 0.8651265 0.8761515 0.8791333 0.8834016 0.8868195 0.9006145 0.9366986 0.9393297 0.9426666 0.9599729 1.0144134 1.0340185 1.0542879 1.0706861 1.1242783 1.1443569 1.2002388 1.2194748 1.2528906 1.2886383 1.3216859 1.3267252 1.3907662 1.4444275 1.5007119 1.5831111 1.5930247 1.6061051 1.6387841 1.6412863 1.7065260 1.7526435 1.8280272 1.8587863 1.8629454 1.9436952 1.9550239 1.9639087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 988 2 allocate phsc 0.0 MB dimensions 988 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4592.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2296.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1190.655 Mflops Seclr4(Backtransform (CPU)) : 0.050 478.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.44444 0.41667 90 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431652 -3.3430950 -3.3424532 -3.3423826 -3.3346607 -3.3345098 -1.9696737 -1.9696224 -1.9691613 -1.9691435 -1.9690858 -1.9690777 -1.9688413 -1.9688299 -1.9679737 -1.9679594 -1.7211494 -1.7182096 -0.7997302 -0.7892595 -0.5275661 -0.5275248 -0.5214810 -0.5213284 -0.4549337 -0.4314480 -0.1988356 -0.1818638 0.2609752 0.2632017 0.3215790 0.3219583 0.3255214 0.3356469 0.3594191 0.3616567 0.3760261 0.3770739 0.3953164 0.4098089 0.4520231 0.4756888 0.4772074 0.4815246 0.5007214 0.5060108 0.6557119 0.6650720 0.6658097 0.6839527 0.8043700 0.8183932 0.8235125 0.8255236 0.8418498 0.8482754 0.8555903 0.8573914 0.8601489 0.8603438 0.8648240 0.8768998 0.8795663 0.8824075 0.8854851 0.9004991 0.9330883 0.9411182 0.9455826 0.9580005 1.0085370 1.0251906 1.0587878 1.0724483 1.1208148 1.1389804 1.2036629 1.2148964 1.2627349 1.2888059 1.3251191 1.3292610 1.3950583 1.4535588 1.5082258 1.5870481 1.5987234 1.6158552 1.6315725 1.6443531 1.6909950 1.7259043 1.8056890 1.8526201 1.8750352 1.9482230 1.9594715 1.9601640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1034.986 Mflops Seclr4(Backtransform (CPU)) : 0.060 400.207 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.44444 0.50000 91 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3431656 -3.3430955 -3.3424529 -3.3423824 -3.3346599 -3.3345110 -1.9696747 -1.9696231 -1.9691682 -1.9691427 -1.9691050 -1.9690665 -1.9688457 -1.9688320 -1.9679763 -1.9679616 -1.7211493 -1.7182097 -0.7997320 -0.7892621 -0.5275248 -0.5275114 -0.5214637 -0.5213286 -0.4549913 -0.4314947 -0.1987434 -0.1818748 0.2608032 0.2628559 0.3216104 0.3216159 0.3255331 0.3358219 0.3595679 0.3612912 0.3761884 0.3772123 0.3962892 0.4093377 0.4519620 0.4756489 0.4772619 0.4815283 0.5006497 0.5057801 0.6565219 0.6659934 0.6663753 0.6839948 0.8045805 0.8188149 0.8231046 0.8255554 0.8411616 0.8483371 0.8555356 0.8573569 0.8600512 0.8601589 0.8645646 0.8772059 0.8794539 0.8816794 0.8852377 0.9004521 0.9317528 0.9417505 0.9466007 0.9573259 1.0066257 1.0219159 1.0605003 1.0729789 1.1193654 1.1369778 1.2062606 1.2120429 1.2665544 1.2888794 1.3264360 1.3301900 1.3959489 1.4561340 1.5114397 1.5849700 1.6069274 1.6202181 1.6288828 1.6483923 1.6836248 1.7127570 1.7968228 1.8503266 1.8799813 1.9501005 1.9575605 1.9614339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1201.355 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.522 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.48148 0.00000 92 MATRIX SIZE 994 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3429306 -3.3428565 -3.3426917 -3.3426186 -3.3346112 -3.3345595 -1.9696568 -1.9696231 -1.9691947 -1.9691816 -1.9690831 -1.9690755 -1.9688406 -1.9688394 -1.9679993 -1.9679764 -1.7200645 -1.7190794 -0.7972866 -0.7938141 -0.5261529 -0.5253604 -0.5238835 -0.5232839 -0.4460044 -0.4381568 -0.1930927 -0.1869078 0.2635597 0.2644143 0.3252409 0.3256038 0.3282680 0.3310477 0.3644856 0.3683488 0.3697544 0.3703807 0.3948887 0.4050600 0.4605489 0.4683782 0.4766532 0.4783299 0.5032113 0.5057166 0.6476258 0.6501924 0.6664903 0.6743268 0.8061703 0.8092600 0.8250248 0.8258795 0.8488282 0.8491042 0.8564666 0.8584278 0.8603461 0.8603760 0.8720144 0.8747763 0.8761932 0.8783043 0.8957857 0.8966523 0.9318676 0.9327042 0.9602509 0.9621076 1.0411782 1.0501320 1.0587055 1.0717420 1.1296699 1.1417728 1.2201495 1.2277122 1.2510214 1.2832317 1.2973604 1.3069062 1.3624086 1.3680183 1.5314446 1.5654689 1.5889955 1.6082244 1.6410291 1.6555202 1.7714430 1.8036942 1.8553949 1.8727444 1.8822769 1.8889215 1.9615939 1.9637806 1.9795657 1.9819524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1058.201 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.48148 0.08333 93 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3429306 -3.3428578 -3.3426921 -3.3426192 -3.3346108 -3.3345603 -1.9696536 -1.9696397 -1.9691886 -1.9691876 -1.9690883 -1.9690858 -1.9688641 -1.9688444 -1.9679833 -1.9679781 -1.7200647 -1.7190793 -0.7972891 -0.7938188 -0.5261112 -0.5253615 -0.5238511 -0.5232858 -0.4460625 -0.4382086 -0.1930321 -0.1868802 0.2632186 0.2641169 0.3250390 0.3253725 0.3282969 0.3311106 0.3650201 0.3680658 0.3699185 0.3710359 0.3949075 0.4048834 0.4604901 0.4683245 0.4766838 0.4783517 0.5030883 0.5055501 0.6483238 0.6509409 0.6668591 0.6745919 0.8060926 0.8094875 0.8249009 0.8256588 0.8485348 0.8491015 0.8564713 0.8583509 0.8596394 0.8601712 0.8719449 0.8748035 0.8763457 0.8782826 0.8947603 0.8965234 0.9324674 0.9333960 0.9580287 0.9613610 1.0429910 1.0516583 1.0544212 1.0664672 1.1315814 1.1427992 1.2173393 1.2255162 1.2527955 1.2840281 1.2976811 1.3074882 1.3675070 1.3758228 1.5317876 1.5656308 1.5895150 1.6084901 1.6375683 1.6525119 1.7658549 1.7967136 1.8592574 1.8715966 1.8802193 1.8938689 1.9563859 1.9644030 1.9782294 1.9945488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1442.311 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.48148 0.16667 94 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3429307 -3.3428579 -3.3426923 -3.3426194 -3.3346109 -3.3345603 -1.9696630 -1.9696438 -1.9691898 -1.9691875 -1.9690891 -1.9690866 -1.9688646 -1.9688477 -1.9679837 -1.9679811 -1.7200647 -1.7190794 -0.7972949 -0.7938251 -0.5259942 -0.5253617 -0.5237639 -0.5232859 -0.4462159 -0.4383512 -0.1928652 -0.1868047 0.2623171 0.2632843 0.3245159 0.3248071 0.3283747 0.3312978 0.3664559 0.3674644 0.3701948 0.3727490 0.3950074 0.4043736 0.4603418 0.4681930 0.4767825 0.4784049 0.5027683 0.5050847 0.6502748 0.6530068 0.6679174 0.6753478 0.8065346 0.8102318 0.8247770 0.8252896 0.8475576 0.8486331 0.8564980 0.8582793 0.8592246 0.8598366 0.8715063 0.8753299 0.8766712 0.8777287 0.8933300 0.8962204 0.9346737 0.9354788 0.9532534 0.9585763 1.0443816 1.0476132 1.0543086 1.0554558 1.1339747 1.1436437 1.2119305 1.2209455 1.2580598 1.2871847 1.2986029 1.3091689 1.3810643 1.3934088 1.5334976 1.5672718 1.5914866 1.6092194 1.6287698 1.6444189 1.7513681 1.7797682 1.8654516 1.8702922 1.8712039 1.9070167 1.9501268 1.9587519 1.9918288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1066.667 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.48148 0.25000 95 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3429303 -3.3428579 -3.3426921 -3.3426194 -3.3346110 -3.3345602 -1.9696624 -1.9696435 -1.9691786 -1.9691726 -1.9690880 -1.9690842 -1.9688620 -1.9688467 -1.9679949 -1.9679918 -1.7200648 -1.7190797 -0.7973025 -0.7938329 -0.5258332 -0.5253616 -0.5236448 -0.5232858 -0.4464254 -0.4385462 -0.1926359 -0.1867028 0.2611417 0.2621095 0.3238867 0.3241576 0.3284817 0.3315586 0.3667927 0.3683719 0.3704149 0.3748949 0.3952759 0.4035652 0.4601413 0.4680157 0.4769219 0.4784813 0.5023380 0.5044568 0.6529951 0.6558811 0.6694119 0.6763814 0.8073241 0.8114384 0.8246148 0.8247978 0.8462014 0.8477334 0.8566122 0.8581688 0.8587656 0.8595413 0.8708010 0.8763715 0.8771027 0.8773613 0.8919843 0.8959057 0.9375879 0.9385222 0.9478969 0.9546556 1.0323816 1.0405445 1.0534203 1.0601332 1.1331091 1.1413448 1.2084791 1.2171558 1.2663358 1.2929529 1.2999337 1.3115514 1.3964820 1.4122576 1.5385152 1.5730856 1.5955784 1.6100925 1.6178795 1.6337177 1.7322736 1.7582727 1.8501493 1.8546803 1.8855894 1.9239097 1.9482763 1.9557690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2156.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1043.332 Mflops Seclr4(Backtransform (CPU)) : 0.060 400.207 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.48148 0.33333 96 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3429300 -3.3428577 -3.3426915 -3.3426191 -3.3346102 -3.3345597 -1.9696584 -1.9696423 -1.9691556 -1.9691541 -1.9690732 -1.9690723 -1.9688573 -1.9688422 -1.9679720 -1.9679665 -1.7200646 -1.7190797 -0.7973092 -0.7938406 -0.5256704 -0.5253617 -0.5235253 -0.5232856 -0.4466346 -0.4387415 -0.1924048 -0.1866024 0.2600273 0.2608941 0.3233640 0.3235987 0.3285921 0.3318279 0.3662003 0.3702594 0.3705580 0.3768090 0.3957980 0.4025440 0.4599458 0.4678430 0.4770709 0.4785604 0.5019234 0.5038389 0.6557734 0.6588114 0.6709548 0.6773978 0.8085137 0.8130374 0.8241767 0.8245598 0.8452380 0.8471963 0.8567968 0.8583120 0.8585433 0.8594098 0.8704657 0.8765625 0.8773200 0.8782460 0.8907284 0.8955027 0.9405488 0.9418823 0.9432895 0.9509965 1.0217933 1.0285561 1.0588974 1.0644340 1.1294665 1.1366454 1.2081101 1.2148448 1.2758909 1.2998349 1.3013505 1.3140463 1.4077054 1.4260640 1.5473531 1.5856642 1.6031148 1.6079516 1.6109857 1.6234628 1.7117879 1.7345809 1.8275290 1.8376197 1.9014739 1.9392486 1.9509351 1.9569580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2175.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1027.975 Mflops Seclr4(Backtransform (CPU)) : 0.060 402.637 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.48148 0.41667 97 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3429301 -3.3428579 -3.3426915 -3.3426190 -3.3346102 -3.3345600 -1.9696624 -1.9696422 -1.9691636 -1.9691540 -1.9690855 -1.9690781 -1.9688549 -1.9688404 -1.9679755 -1.9679700 -1.7200646 -1.7190799 -0.7973152 -0.7938472 -0.5255512 -0.5253619 -0.5234389 -0.5232858 -0.4467899 -0.4388856 -0.1922347 -0.1865302 0.2592567 0.2599716 0.3230617 0.3232117 0.3286717 0.3320270 0.3657893 0.3706300 0.3716349 0.3780448 0.3964963 0.4015166 0.4597992 0.4677129 0.4771836 0.4786140 0.5016183 0.5033826 0.6578443 0.6609953 0.6721267 0.6781201 0.8094180 0.8141777 0.8236173 0.8243585 0.8440914 0.8462975 0.8566440 0.8582055 0.8582842 0.8591621 0.8696382 0.8756483 0.8777864 0.8785352 0.8898614 0.8950732 0.9401284 0.9427630 0.9443834 0.9483430 1.0145758 1.0201876 1.0626347 1.0672481 1.1257190 1.1323444 1.2093554 1.2130759 1.2837310 1.3024395 1.3054945 1.3159365 1.4128528 1.4328797 1.5559754 1.6011080 1.6027652 1.6115825 1.6150239 1.6161263 1.6926982 1.7113294 1.8085249 1.8247258 1.9138005 1.9486475 1.9541395 1.9592804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1010.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 800.415 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.48148 0.50000 98 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3429300 -3.3428574 -3.3426912 -3.3426187 -3.3346102 -3.3345592 -1.9696625 -1.9696510 -1.9691704 -1.9691472 -1.9690658 -1.9690646 -1.9688403 -1.9688304 -1.9679724 -1.9679689 -1.7200647 -1.7190799 -0.7973182 -0.7938493 -0.5255073 -0.5253615 -0.5234065 -0.5232854 -0.4468465 -0.4389385 -0.1921721 -0.1865037 0.2589892 0.2596229 0.3229895 0.3230498 0.3287031 0.3321028 0.3656472 0.3706540 0.3721408 0.3784572 0.3968930 0.4010146 0.4597535 0.4676709 0.4772208 0.4786395 0.5015107 0.5032224 0.6585954 0.6617929 0.6725675 0.6783909 0.8097978 0.8147248 0.8233241 0.8241877 0.8441559 0.8463940 0.8565648 0.8580342 0.8583989 0.8595098 0.8694536 0.8752677 0.8779725 0.8789836 0.8895530 0.8949221 0.9392064 0.9435119 0.9452738 0.9475617 1.0120468 1.0172239 1.0640870 1.0683021 1.1241975 1.1306732 1.2106247 1.2118238 1.2868072 1.3028647 1.3076946 1.3166628 1.4140667 1.4346950 1.5592941 1.5986956 1.6090782 1.6135126 1.6182654 1.6197603 1.6833797 1.6993426 1.8011587 1.8200013 1.9186026 1.9514651 1.9555342 1.9604471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2108.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1129.360 Mflops Seclr4(Backtransform (CPU)) : 0.040 645.214 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.03704 0.00000 99 MATRIX SIZE 1011 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448151 -3.3447475 -3.3407658 -3.3406977 -3.3350272 -3.3341666 -1.9698950 -1.9696800 -1.9691082 -1.9691078 -1.9690578 -1.9690371 -1.9689300 -1.9689167 -1.9680674 -1.9680227 -1.7316416 -1.7151867 -0.7950603 -0.7000844 -0.5467323 -0.5417914 -0.5183207 -0.5120888 -0.5110422 -0.4241942 -0.2536829 -0.1729742 0.2482247 0.2827529 0.2863391 0.3035976 0.3039638 0.3389547 0.3394304 0.3452072 0.3954869 0.4108408 0.4116841 0.4130550 0.4142376 0.4924671 0.5294031 0.5310041 0.5509594 0.5540182 0.5780408 0.6806752 0.7417501 0.7478684 0.7615747 0.7948323 0.8345908 0.8370276 0.8425141 0.8460710 0.8477949 0.8565768 0.8566077 0.8579806 0.8622980 0.8664200 0.8681373 0.8746866 0.8800748 0.8817803 0.9045442 0.9378698 0.9634742 0.9970503 1.0051442 1.0539914 1.0757713 1.0935892 1.0939293 1.0946759 1.1080457 1.1949401 1.2446584 1.2519895 1.2667015 1.3682864 1.4098971 1.4634013 1.4691397 1.5259656 1.5333870 1.5625555 1.5768724 1.5809806 1.6779037 1.6873613 1.7151579 1.7603294 1.8739647 1.9111434 1.9193320 1.9308101 1.9482821 1.9684756 1.9873719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2054.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1007.102 Mflops Seclr4(Backtransform (CPU)) : 0.040 642.664 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.03704 0.08333 100 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448151 -3.3447475 -3.3407651 -3.3406984 -3.3350261 -3.3341666 -1.9699058 -1.9696777 -1.9691087 -1.9691021 -1.9690558 -1.9690526 -1.9689255 -1.9689178 -1.9680591 -1.9679994 -1.7316412 -1.7151871 -0.7950509 -0.7000844 -0.5467429 -0.5417921 -0.5184855 -0.5120712 -0.5110420 -0.4238786 -0.2540273 -0.1727518 0.2452401 0.2857988 0.2862827 0.3032137 0.3036087 0.3396697 0.3403866 0.3456645 0.3954542 0.4063458 0.4065118 0.4177756 0.4181989 0.4927322 0.5294002 0.5318600 0.5510133 0.5541438 0.5780743 0.6779736 0.7398576 0.7477322 0.7623496 0.7945575 0.8343816 0.8359033 0.8443989 0.8475640 0.8484712 0.8567218 0.8571900 0.8580052 0.8626373 0.8664321 0.8686019 0.8753216 0.8801696 0.8817799 0.9041513 0.9381980 0.9636437 0.9930295 1.0056125 1.0585642 1.0721098 1.0873239 1.0949594 1.1010304 1.1101390 1.1916111 1.2440621 1.2502417 1.2636633 1.3748481 1.4083779 1.4648363 1.4655401 1.5312180 1.5384903 1.5614249 1.5772100 1.5831743 1.6769003 1.6855034 1.7166215 1.7601467 1.8655477 1.9054728 1.9072658 1.9458483 1.9499088 1.9730494 1.9859984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1017.692 Mflops Seclr4(Backtransform (CPU)) : 0.050 520.264 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.03704 0.16667 101 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448152 -3.3447476 -3.3407656 -3.3406987 -3.3350261 -3.3341673 -1.9699099 -1.9696805 -1.9691220 -1.9691178 -1.9690613 -1.9690580 -1.9689297 -1.9689060 -1.9680672 -1.9680086 -1.7316403 -1.7151882 -0.7950330 -0.7000852 -0.5467719 -0.5417924 -0.5189311 -0.5120305 -0.5110416 -0.4230165 -0.2549635 -0.1721509 0.2387900 0.2861301 0.2923123 0.3022282 0.3027247 0.3414600 0.3430440 0.3471360 0.3952395 0.4001999 0.4006272 0.4224128 0.4227912 0.4934514 0.5293892 0.5343056 0.5511632 0.5544817 0.5781654 0.6707929 0.7354632 0.7469942 0.7636370 0.7944025 0.8337472 0.8349996 0.8473941 0.8501438 0.8508906 0.8569827 0.8571975 0.8580467 0.8631206 0.8666543 0.8691800 0.8763385 0.8799496 0.8812444 0.9029732 0.9390572 0.9642912 0.9846685 1.0067745 1.0630838 1.0671405 1.0815436 1.0989484 1.1085571 1.1150781 1.1826856 1.2413478 1.2453547 1.2548350 1.3937248 1.4039892 1.4613374 1.4686440 1.5347145 1.5537830 1.5606468 1.5783083 1.5897420 1.6737396 1.6801500 1.7206520 1.7596622 1.8424569 1.8927588 1.9009204 1.9536618 1.9616948 1.9786699 1.9814053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1021 2 allocate phsc 0.0 MB dimensions 1021 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5068.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2086.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 999.373 Mflops Seclr4(Backtransform (CPU)) : 0.060 438.694 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.03704 0.25000 102 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448152 -3.3447473 -3.3407656 -3.3406987 -3.3350262 -3.3341687 -1.9699090 -1.9696859 -1.9691489 -1.9691339 -1.9690587 -1.9690560 -1.9689359 -1.9689054 -1.9680965 -1.9680323 -1.7316393 -1.7151897 -0.7950102 -0.7000874 -0.5468119 -0.5417925 -0.5195213 -0.5119837 -0.5110415 -0.4218408 -0.2562338 -0.1713454 0.2320189 0.2859188 0.2986748 0.3010112 0.3020012 0.3435786 0.3469018 0.3497569 0.3932481 0.3939198 0.3965704 0.4261933 0.4266037 0.4944389 0.5293801 0.5380142 0.5513694 0.5549531 0.5782953 0.6612774 0.7304243 0.7454606 0.7642072 0.7944320 0.8332717 0.8348044 0.8504690 0.8520043 0.8540251 0.8571953 0.8574401 0.8591893 0.8631838 0.8672238 0.8704207 0.8779570 0.8800685 0.8800715 0.9013725 0.9404813 0.9659380 0.9755149 1.0083953 1.0523738 1.0717836 1.0759737 1.1115717 1.1160220 1.1212633 1.1705551 1.2361840 1.2380664 1.2413162 1.3983419 1.4222878 1.4614200 1.4737064 1.5379622 1.5547538 1.5705361 1.5804716 1.6020161 1.6681258 1.6717952 1.7252623 1.7590909 1.8149239 1.8865396 1.8982182 1.9581849 1.9654240 1.9704388 1.9857007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2134.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1380.433 Mflops Seclr4(Backtransform (CPU)) : 0.040 650.330 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.03704 0.33333 103 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448151 -3.3447476 -3.3407648 -3.3406982 -3.3350258 -3.3341691 -1.9698852 -1.9696921 -1.9691426 -1.9691419 -1.9690468 -1.9690425 -1.9689330 -1.9688969 -1.9680895 -1.9680343 -1.7316377 -1.7151912 -0.7949854 -0.7000902 -0.5468521 -0.5417914 -0.5200910 -0.5119432 -0.5110415 -0.4206661 -0.2574951 -0.1705562 0.2264796 0.2857194 0.2999094 0.2999578 0.3050726 0.3455243 0.3512788 0.3530821 0.3879767 0.3883039 0.3959965 0.4289786 0.4294486 0.4954508 0.5293801 0.5422839 0.5515852 0.5554462 0.5784344 0.6517851 0.7260348 0.7435359 0.7640447 0.7949723 0.8332580 0.8348526 0.8528562 0.8537479 0.8570674 0.8575598 0.8583511 0.8606340 0.8639534 0.8689113 0.8726351 0.8783758 0.8788837 0.8812552 0.8996505 0.9425698 0.9677655 0.9691677 1.0101891 1.0427929 1.0707527 1.0726256 1.1229479 1.1262463 1.1322644 1.1581410 1.2222016 1.2300699 1.2320265 1.3935494 1.4514105 1.4696802 1.4786778 1.5401948 1.5541066 1.5755289 1.5838127 1.6132419 1.6609449 1.6621243 1.7236668 1.7587490 1.8004453 1.8847597 1.9008222 1.9523003 1.9622265 1.9692292 1.9832520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1019 2 allocate phsc 0.0 MB dimensions 1019 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5038.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1706.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1185.535 Mflops Seclr4(Backtransform (CPU)) : 0.070 374.552 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.03704 0.41667 104 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448147 -3.3447478 -3.3407648 -3.3406987 -3.3350259 -3.3341695 -1.9698906 -1.9696924 -1.9691625 -1.9691490 -1.9690475 -1.9690353 -1.9689326 -1.9688915 -1.9680901 -1.9680480 -1.7316368 -1.7151924 -0.7949677 -0.7000909 -0.5468834 -0.5417925 -0.5204980 -0.5119176 -0.5110418 -0.4198074 -0.2584140 -0.1699881 0.2229155 0.2855727 0.2991609 0.2993897 0.3082746 0.3469814 0.3551722 0.3560468 0.3832013 0.3841848 0.3959013 0.4306721 0.4311895 0.4961993 0.5293690 0.5458808 0.5517383 0.5558118 0.5785393 0.6446458 0.7230496 0.7419462 0.7636183 0.7952020 0.8333795 0.8349604 0.8539846 0.8544219 0.8574269 0.8583630 0.8584582 0.8615264 0.8647972 0.8708581 0.8747996 0.8772032 0.8783918 0.8814502 0.8982580 0.9449910 0.9614933 0.9728708 1.0114396 1.0361011 1.0666674 1.0723576 1.1285112 1.1310826 1.1483451 1.1545252 1.2010995 1.2250934 1.2265215 1.3904925 1.4598471 1.4821827 1.4992928 1.5407620 1.5538995 1.5739700 1.5871086 1.6142166 1.6541946 1.6548642 1.7143209 1.7585620 1.8067611 1.8830440 1.9063386 1.9418380 1.9630788 1.9639112 1.9777229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2369.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1037.404 Mflops Seclr4(Backtransform (CPU)) : 0.050 524.380 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.03704 0.50000 105 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448148 -3.3447466 -3.3407646 -3.3406987 -3.3350259 -3.3341692 -1.9698893 -1.9696869 -1.9691668 -1.9691430 -1.9690322 -1.9690304 -1.9689387 -1.9688871 -1.9680871 -1.9680696 -1.7316364 -1.7151929 -0.7949617 -0.7000879 -0.5468946 -0.5417922 -0.5206446 -0.5119083 -0.5110422 -0.4194928 -0.2587493 -0.1697820 0.2216904 0.2855201 0.2988997 0.2991605 0.3093743 0.3475394 0.3568930 0.3572991 0.3812101 0.3825360 0.3958823 0.4312404 0.4317826 0.4964775 0.5293663 0.5473261 0.5517998 0.5559504 0.5785827 0.6419524 0.7220206 0.7413470 0.7634435 0.7953735 0.8334268 0.8351111 0.8543457 0.8549105 0.8574508 0.8584981 0.8589646 0.8619029 0.8653609 0.8722281 0.8754322 0.8762508 0.8791612 0.8804629 0.8977271 0.9466061 0.9589611 0.9746326 1.0119098 1.0336451 1.0650387 1.0722070 1.1311164 1.1328154 1.1442276 1.1768458 1.1793337 1.2231991 1.2245048 1.3894484 1.4611995 1.4834754 1.5193610 1.5412751 1.5508348 1.5699811 1.5886955 1.6117001 1.6514120 1.6526371 1.7097244 1.7585424 1.8142328 1.8807039 1.9095302 1.9377830 1.9600089 1.9634704 1.9755126 1.9992726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2108.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.07407 0.00000 106 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448080 -3.3446738 -3.3408405 -3.3407075 -3.3350185 -3.3341748 -1.9698815 -1.9696798 -1.9691072 -1.9691041 -1.9690617 -1.9690559 -1.9689154 -1.9689087 -1.9680528 -1.9680166 -1.7313239 -1.7151932 -0.7955064 -0.7048367 -0.5472358 -0.5373649 -0.5171329 -0.5143726 -0.5113757 -0.4216825 -0.2527762 -0.1728007 0.2504539 0.2821710 0.2875845 0.3038362 0.3045818 0.3389757 0.3404309 0.3469341 0.3964026 0.4061660 0.4097113 0.4115107 0.4148622 0.4928106 0.5280382 0.5313673 0.5449555 0.5485063 0.5831585 0.6814071 0.7257194 0.7444960 0.7662584 0.8027402 0.8354995 0.8378037 0.8449141 0.8474815 0.8480745 0.8556267 0.8575932 0.8593637 0.8625303 0.8663908 0.8715148 0.8760507 0.8780510 0.8819914 0.9105634 0.9406999 0.9640531 0.9994667 1.0024798 1.0475018 1.0713827 1.0806785 1.1009116 1.1041059 1.1062019 1.2079430 1.2393504 1.2523915 1.2655628 1.3817214 1.3880837 1.4525924 1.4749065 1.5189897 1.5416529 1.5550249 1.5748856 1.5961437 1.6685367 1.7059741 1.7415058 1.7591171 1.8828170 1.9118173 1.9153218 1.9326752 1.9482919 1.9613165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1337.688 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.07407 0.08333 107 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448080 -3.3446739 -3.3408407 -3.3407074 -3.3350170 -3.3341748 -1.9698921 -1.9696808 -1.9691095 -1.9691061 -1.9690608 -1.9690544 -1.9689255 -1.9689145 -1.9680519 -1.9679978 -1.7313235 -1.7151935 -0.7954976 -0.7048377 -0.5472545 -0.5373725 -0.5172889 -0.5143284 -0.5113752 -0.4214031 -0.2530832 -0.1726063 0.2475146 0.2850009 0.2876962 0.3035006 0.3042726 0.3395556 0.3411528 0.3475566 0.3962521 0.4032873 0.4051038 0.4157124 0.4173535 0.4930361 0.5280347 0.5321820 0.5450014 0.5486423 0.5832141 0.6786374 0.7248393 0.7442347 0.7671441 0.8023552 0.8352833 0.8380250 0.8441553 0.8485091 0.8491812 0.8558660 0.8574162 0.8601175 0.8628222 0.8666094 0.8718621 0.8764369 0.8781462 0.8818976 0.9098373 0.9409433 0.9640473 0.9985183 1.0003866 1.0507459 1.0668192 1.0810114 1.1014844 1.1056514 1.1087315 1.2036881 1.2403762 1.2508658 1.2626906 1.3866769 1.3879626 1.4517334 1.4713893 1.5279586 1.5442887 1.5556885 1.5758420 1.5975642 1.6677316 1.7036274 1.7415590 1.7591515 1.8752352 1.8984355 1.9101504 1.9448438 1.9498648 1.9669203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 972.113 Mflops Seclr4(Backtransform (CPU)) : 0.060 432.699 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.07407 0.16667 108 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448083 -3.3446735 -3.3408405 -3.3407076 -3.3350168 -3.3341752 -1.9698883 -1.9696889 -1.9691323 -1.9691112 -1.9690599 -1.9690555 -1.9689300 -1.9689082 -1.9680594 -1.9680037 -1.7313227 -1.7151947 -0.7954811 -0.7048411 -0.5473034 -0.5373925 -0.5176936 -0.5142293 -0.5113740 -0.4206398 -0.2539190 -0.1720804 0.2412221 0.2870614 0.2918443 0.3026341 0.3035275 0.3406960 0.3434668 0.3494363 0.3953174 0.3980187 0.4001944 0.4200312 0.4213893 0.4936480 0.5280300 0.5344924 0.5451231 0.5490209 0.5833716 0.6715631 0.7220678 0.7435256 0.7692039 0.8014324 0.8350216 0.8378506 0.8452206 0.8502644 0.8512908 0.8563089 0.8572767 0.8609959 0.8632137 0.8669537 0.8728432 0.8770912 0.8785166 0.8818335 0.9077349 0.9416639 0.9641728 0.9901854 1.0028503 1.0552504 1.0577263 1.0800128 1.1057110 1.1106165 1.1138161 1.1938320 1.2399405 1.2470421 1.2543715 1.3852687 1.4036209 1.4494193 1.4697422 1.5390179 1.5472366 1.5663009 1.5788166 1.6024582 1.6651727 1.6971094 1.7407378 1.7592313 1.8525582 1.8835410 1.9020137 1.9509639 1.9590168 1.9773423 1.9936869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 995.884 Mflops Seclr4(Backtransform (CPU)) : 0.060 433.553 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.07407 0.25000 109 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448081 -3.3446736 -3.3408399 -3.3407073 -3.3350167 -3.3341766 -1.9698831 -1.9696868 -1.9691405 -1.9691220 -1.9690609 -1.9690488 -1.9689209 -1.9689008 -1.9680846 -1.9680143 -1.7313216 -1.7151961 -0.7954600 -0.7048410 -0.5473720 -0.5374200 -0.5182041 -0.5141266 -0.5113719 -0.4195977 -0.2550539 -0.1713739 0.2346610 0.2869338 0.2979450 0.3015771 0.3030217 0.3417851 0.3471095 0.3523711 0.3915130 0.3925487 0.3980167 0.4235691 0.4249944 0.4944944 0.5280236 0.5379375 0.5452865 0.5495528 0.5835906 0.6626392 0.7180018 0.7422317 0.7714304 0.8004037 0.8347549 0.8374478 0.8483685 0.8521862 0.8533644 0.8568194 0.8573666 0.8618826 0.8632604 0.8677163 0.8739057 0.8777992 0.8790711 0.8829476 0.9047808 0.9432957 0.9650170 0.9813284 1.0062684 1.0463558 1.0570351 1.0780251 1.1137630 1.1197693 1.1200884 1.1819770 1.2351674 1.2403118 1.2434488 1.3824179 1.4271598 1.4505696 1.4725612 1.5437048 1.5481211 1.5799882 1.5864302 1.6142822 1.6601974 1.6874122 1.7362237 1.7593515 1.8229226 1.8767428 1.8979322 1.9530867 1.9611976 1.9839330 1.9860789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1043.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 434.408 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.07407 0.33333 110 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448081 -3.3446737 -3.3408398 -3.3407075 -3.3350168 -3.3341774 -1.9698855 -1.9696874 -1.9691459 -1.9691410 -1.9690570 -1.9690453 -1.9689302 -1.9688973 -1.9680865 -1.9680330 -1.7313202 -1.7151977 -0.7954374 -0.7048419 -0.5474431 -0.5374475 -0.5186798 -0.5140486 -0.5113709 -0.4185560 -0.2561823 -0.1706803 0.2293050 0.2867403 0.3000228 0.3007371 0.3053359 0.3427222 0.3513450 0.3556844 0.3860522 0.3878140 0.3975732 0.4261717 0.4277327 0.4953549 0.5280126 0.5418072 0.5454496 0.5501018 0.5838158 0.6540813 0.7139519 0.7404962 0.7730624 0.7994224 0.8346086 0.8371974 0.8514058 0.8538818 0.8553409 0.8570802 0.8579377 0.8624674 0.8635023 0.8693085 0.8748493 0.8781344 0.8789671 0.8848410 0.9014531 0.9453430 0.9668920 0.9738362 1.0096965 1.0368925 1.0544271 1.0759680 1.1198182 1.1255703 1.1371050 1.1707190 1.2228516 1.2295064 1.2383071 1.3795349 1.4400575 1.4678283 1.4795068 1.5420882 1.5541924 1.5859836 1.5935678 1.6307498 1.6525722 1.6767455 1.7253305 1.7592130 1.8008226 1.8769011 1.8997396 1.9542138 1.9563862 1.9780359 1.9825649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1013 2 allocate phsc 0.0 MB dimensions 1013 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2165.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1155.010 Mflops Seclr4(Backtransform (CPU)) : 0.050 518.215 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.07407 0.41667 111 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448076 -3.3446735 -3.3408397 -3.3407073 -3.3350166 -3.3341775 -1.9698799 -1.9696791 -1.9691490 -1.9691402 -1.9690523 -1.9690370 -1.9689273 -1.9688947 -1.9680848 -1.9680408 -1.7313191 -1.7151988 -0.7954207 -0.7048399 -0.5474954 -0.5374677 -0.5190115 -0.5140020 -0.5113695 -0.4177930 -0.2570045 -0.1701801 0.2258632 0.2865940 0.2996167 0.3002221 0.3084574 0.3434194 0.3551526 0.3584412 0.3814024 0.3843049 0.3974543 0.4277562 0.4294306 0.4959991 0.5280063 0.5449850 0.5455735 0.5505113 0.5839900 0.6478602 0.7110586 0.7389981 0.7739481 0.7989970 0.8345696 0.8371769 0.8530944 0.8548413 0.8569163 0.8578059 0.8584291 0.8626773 0.8639035 0.8715627 0.8752655 0.8773111 0.8800545 0.8859348 0.8986103 0.9477675 0.9662172 0.9717540 1.0122672 1.0302333 1.0511240 1.0744966 1.1240432 1.1299984 1.1557632 1.1643347 1.2029569 1.2242584 1.2345897 1.3776036 1.4425806 1.4762500 1.5052812 1.5419193 1.5577508 1.5891547 1.5969132 1.6368979 1.6438048 1.6689045 1.7147504 1.7589564 1.7923944 1.8808943 1.9051296 1.9499663 1.9559582 1.9684212 1.9757583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1051.401 Mflops Seclr4(Backtransform (CPU)) : 0.030 868.815 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.07407 0.50000 112 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448076 -3.3446742 -3.3408397 -3.3407073 -3.3350167 -3.3341780 -1.9698824 -1.9696814 -1.9691557 -1.9691458 -1.9690597 -1.9690311 -1.9689264 -1.9688910 -1.9680840 -1.9680674 -1.7313189 -1.7151992 -0.7954156 -0.7048401 -0.5475150 -0.5374760 -0.5191306 -0.5139865 -0.5113693 -0.4175141 -0.2573049 -0.1699987 0.2246799 0.2865392 0.2994050 0.3000273 0.3096011 0.3436847 0.3568172 0.3595768 0.3794133 0.3829538 0.3974276 0.4282862 0.4300012 0.4962343 0.5280028 0.5456164 0.5462394 0.5506597 0.5840514 0.6455522 0.7100083 0.7384068 0.7742086 0.7987331 0.8345350 0.8370687 0.8534215 0.8551528 0.8570992 0.8579281 0.8591619 0.8625945 0.8640129 0.8728111 0.8750482 0.8765252 0.8806949 0.8859581 0.8974135 0.9489553 0.9641473 0.9727278 1.0132253 1.0277554 1.0496068 1.0739579 1.1256500 1.1317687 1.1571732 1.1805631 1.1823014 1.2222785 1.2331782 1.3768813 1.4432177 1.4776172 1.5203821 1.5463824 1.5549380 1.5884443 1.5984950 1.6338652 1.6408264 1.6660226 1.7120313 1.7587418 1.7911719 1.8833526 1.9084385 1.9473117 1.9560944 1.9634617 1.9722164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2096.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1007.102 Mflops Seclr4(Backtransform (CPU)) : 0.050 509.040 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.11111 0.00000 113 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447742 -3.3445750 -3.3409415 -3.3407444 -3.3350022 -3.3341885 -1.9698449 -1.9696906 -1.9691210 -1.9691039 -1.9690604 -1.9690547 -1.9689200 -1.9688932 -1.9680270 -1.9680073 -1.7308051 -1.7152113 -0.7962197 -0.7120426 -0.5468958 -0.5321288 -0.5177514 -0.5149473 -0.5117304 -0.4182455 -0.2511812 -0.1725234 0.2540520 0.2813478 0.2899301 0.3044177 0.3055243 0.3389046 0.3413669 0.3496019 0.3973398 0.3987971 0.4077864 0.4090041 0.4155985 0.4930760 0.5257821 0.5318625 0.5374197 0.5412306 0.5897709 0.6815161 0.7067405 0.7414912 0.7724164 0.8085846 0.8370244 0.8372903 0.8453279 0.8481993 0.8489391 0.8542579 0.8571305 0.8626327 0.8660076 0.8668929 0.8763583 0.8770119 0.8780840 0.8839831 0.9184892 0.9450397 0.9637863 0.9922146 1.0121370 1.0377560 1.0674941 1.0684304 1.1007348 1.1092493 1.1175472 1.2235966 1.2346591 1.2514889 1.2630693 1.3649454 1.3997741 1.4368679 1.4765457 1.5091004 1.5447694 1.5483718 1.5862854 1.6196862 1.6511608 1.7341951 1.7579214 1.7761059 1.8942800 1.8983276 1.9230769 1.9471422 1.9502429 1.9515324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2140.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1201.455 Mflops Seclr4(Backtransform (CPU)) : 0.060 424.200 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.11111 0.08333 114 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447739 -3.3445745 -3.3409418 -3.3407446 -3.3350017 -3.3341884 -1.9698657 -1.9696854 -1.9691198 -1.9691032 -1.9690644 -1.9690485 -1.9689210 -1.9688993 -1.9680386 -1.9679964 -1.7308048 -1.7152117 -0.7962144 -0.7120409 -0.5469186 -0.5321625 -0.5177286 -0.5150236 -0.5117298 -0.4180167 -0.2514310 -0.1723713 0.2512073 0.2840153 0.2900865 0.3041751 0.3052665 0.3393411 0.3417120 0.3504547 0.3966011 0.3972672 0.4039028 0.4130278 0.4169083 0.4932444 0.5257733 0.5325878 0.5374910 0.5413344 0.5898649 0.6785089 0.7070898 0.7411281 0.7733280 0.8082215 0.8364546 0.8382510 0.8445589 0.8484935 0.8496796 0.8544947 0.8571121 0.8627913 0.8661401 0.8671498 0.8761127 0.8773752 0.8783731 0.8845851 0.9172525 0.9454599 0.9636116 0.9937588 1.0080839 1.0392204 1.0593383 1.0749439 1.1024485 1.1094669 1.1188891 1.2161497 1.2392538 1.2506151 1.2605033 1.3645229 1.4038468 1.4365159 1.4707933 1.5214757 1.5460732 1.5501552 1.5875702 1.6207003 1.6508883 1.7314291 1.7574771 1.7754635 1.8844667 1.8927365 1.9155210 1.9459846 1.9530843 1.9618098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1812.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1013.102 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.884 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.11111 0.16667 115 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447736 -3.3445743 -3.3409414 -3.3407449 -3.3350015 -3.3341890 -1.9698666 -1.9696833 -1.9691363 -1.9691118 -1.9690601 -1.9690502 -1.9689218 -1.9688965 -1.9680496 -1.9680067 -1.7308040 -1.7152127 -0.7962003 -0.7120405 -0.5469790 -0.5322526 -0.5176607 -0.5152383 -0.5117282 -0.4173911 -0.2521118 -0.1719595 0.2452195 0.2879209 0.2920524 0.3035370 0.3046747 0.3397403 0.3434992 0.3527646 0.3931644 0.3941603 0.4011996 0.4170158 0.4197793 0.4936998 0.5257670 0.5346323 0.5376839 0.5416397 0.5901245 0.6715891 0.7066135 0.7401766 0.7756721 0.8073798 0.8361275 0.8397214 0.8438076 0.8498870 0.8512624 0.8548468 0.8571092 0.8630419 0.8658935 0.8673252 0.8758980 0.8780016 0.8787860 0.8863288 0.9139382 0.9462597 0.9633489 0.9971794 1.0006588 1.0402924 1.0492841 1.0799490 1.1082968 1.1103743 1.1227741 1.2045816 1.2396219 1.2503967 1.2530960 1.3636737 1.4150393 1.4368968 1.4661048 1.5376164 1.5470287 1.5640442 1.5912115 1.6240060 1.6499767 1.7235841 1.7561862 1.7713915 1.8669824 1.8737349 1.9048039 1.9452183 1.9567652 1.9754869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2108.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 998.420 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.884 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.11111 0.25000 116 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447736 -3.3445743 -3.3409412 -3.3407448 -3.3350014 -3.3341901 -1.9698598 -1.9696804 -1.9691362 -1.9691168 -1.9690614 -1.9690475 -1.9689283 -1.9688979 -1.9680728 -1.9680151 -1.7308029 -1.7152141 -0.7961817 -0.7120401 -0.5470622 -0.5323749 -0.5175458 -0.5155480 -0.5117259 -0.4165361 -0.2530377 -0.1714047 0.2390345 0.2885182 0.2971206 0.3027471 0.3043799 0.3395703 0.3468569 0.3559364 0.3881534 0.3901013 0.4003192 0.4201987 0.4228218 0.4943347 0.5257607 0.5375508 0.5379716 0.5420934 0.5904867 0.6638158 0.7042482 0.7386828 0.7787703 0.8060711 0.8357713 0.8406070 0.8453536 0.8515908 0.8530263 0.8559293 0.8570018 0.8629864 0.8655183 0.8682215 0.8757506 0.8780814 0.8795740 0.8891696 0.9093546 0.9474413 0.9637156 0.9907823 1.0039888 1.0382951 1.0394708 1.0818481 1.1117234 1.1183881 1.1298052 1.1929513 1.2335829 1.2415505 1.2503579 1.3627807 1.4239142 1.4467178 1.4685883 1.5410322 1.5532081 1.5881104 1.5974600 1.6307330 1.6482439 1.7117111 1.7493206 1.7638411 1.8338321 1.8692850 1.8988570 1.9448891 1.9542051 1.9800351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2369.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1494.754 Mflops Seclr4(Backtransform (CPU)) : 0.050 514.098 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.11111 0.33333 117 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447738 -3.3445745 -3.3409410 -3.3407446 -3.3350016 -3.3341911 -1.9698697 -1.9696809 -1.9691478 -1.9691350 -1.9690638 -1.9690470 -1.9689244 -1.9688953 -1.9680789 -1.9680289 -1.7308016 -1.7152157 -0.7961622 -0.7120424 -0.5471483 -0.5324978 -0.5173873 -0.5158946 -0.5117236 -0.4156814 -0.2539599 -0.1708585 0.2340014 0.2884300 0.2999721 0.3020550 0.3060181 0.3391447 0.3509085 0.3592114 0.3828370 0.3863386 0.4000508 0.4225087 0.4252976 0.4949784 0.5257498 0.5381475 0.5407606 0.5426160 0.5908603 0.6570645 0.7009319 0.7368575 0.7816956 0.8041745 0.8355901 0.8404454 0.8488136 0.8531614 0.8542354 0.8568464 0.8569803 0.8630201 0.8651659 0.8701314 0.8755931 0.8777701 0.8806141 0.8918367 0.9044465 0.9486239 0.9653573 0.9828997 1.0093881 1.0299436 1.0356605 1.0812698 1.1138938 1.1258128 1.1434609 1.1827640 1.2232821 1.2293897 1.2489990 1.3618276 1.4252880 1.4588145 1.4859250 1.5414619 1.5615865 1.6033718 1.6069871 1.6368610 1.6522479 1.6985375 1.7281859 1.7611163 1.8027297 1.8741946 1.8991749 1.9452625 1.9466782 1.9743547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2140.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1051.401 Mflops Seclr4(Backtransform (CPU)) : 0.050 521.289 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.11111 0.41667 118 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447738 -3.3445747 -3.3409411 -3.3407444 -3.3350016 -3.3341915 -1.9698698 -1.9696797 -1.9691571 -1.9691372 -1.9690707 -1.9690426 -1.9689210 -1.9688926 -1.9680779 -1.9680356 -1.7308007 -1.7152168 -0.7961479 -0.7120423 -0.5472119 -0.5325877 -0.5172101 -0.5162057 -0.5117222 -0.4150553 -0.2546327 -0.1704635 0.2307697 0.2883039 0.3002422 0.3015871 0.3088094 0.3386995 0.3546468 0.3617677 0.3783062 0.3836379 0.3999601 0.4239029 0.4268704 0.4954638 0.5257404 0.5383123 0.5427537 0.5434996 0.5911431 0.6525192 0.6981813 0.7353119 0.7838199 0.8026406 0.8354416 0.8402340 0.8514958 0.8550307 0.8552574 0.8568369 0.8576232 0.8620447 0.8651462 0.8725416 0.8752065 0.8771554 0.8815791 0.8936902 0.9001281 0.9498824 0.9682517 0.9766278 1.0134257 1.0237288 1.0326057 1.0799956 1.1158113 1.1294785 1.1607814 1.1768824 1.2058649 1.2231871 1.2476584 1.3610432 1.4255276 1.4625385 1.5104403 1.5470970 1.5672968 1.6101083 1.6138059 1.6314214 1.6601776 1.6898835 1.7122665 1.7572078 1.7811359 1.8827414 1.9038332 1.9378278 1.9463403 1.9669062 1.9978918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 23.4 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1024 2 allocate phsc 0.0 MB dimensions 1024 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5113.056 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1731.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1183.187 Mflops Seclr4(Backtransform (CPU)) : 0.040 661.914 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.11111 0.50000 119 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447737 -3.3445749 -3.3409417 -3.3407449 -3.3350021 -3.3341915 -1.9698823 -1.9696825 -1.9691671 -1.9691541 -1.9690846 -1.9690502 -1.9689357 -1.9689080 -1.9680870 -1.9680645 -1.7308005 -1.7152172 -0.7961437 -0.7120437 -0.5472368 -0.5326211 -0.5171118 -0.5163530 -0.5117223 -0.4148264 -0.2548787 -0.1703202 0.2296569 0.2882506 0.3001788 0.3014189 0.3099742 0.3385007 0.3563398 0.3627713 0.3763232 0.3826268 0.3999328 0.4243677 0.4274045 0.4956429 0.5257310 0.5383673 0.5430013 0.5443402 0.5912447 0.6509021 0.6971198 0.7346837 0.7845452 0.8019636 0.8352202 0.8399774 0.8518455 0.8551318 0.8564284 0.8564903 0.8583395 0.8606184 0.8651258 0.8737073 0.8748789 0.8767207 0.8814690 0.8947570 0.8978068 0.9503671 0.9713861 0.9724050 1.0149029 1.0214314 1.0312977 1.0793788 1.1165607 1.1306566 1.1676468 1.1865597 1.1869732 1.2210913 1.2471496 1.3606339 1.4256112 1.4634679 1.5191356 1.5585469 1.5656372 1.6092809 1.6199191 1.6253162 1.6564130 1.6868770 1.7152824 1.7506330 1.7746321 1.8873358 1.9068605 1.9331027 1.9468771 1.9638819 1.9924308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4229.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2255.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1010.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 841.687 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.14815 0.00000 120 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447127 -3.3444505 -3.3410678 -3.3408093 -3.3349814 -3.3342071 -1.9698323 -1.9696795 -1.9691197 -1.9691007 -1.9690627 -1.9690559 -1.9689181 -1.9688939 -1.9680242 -1.9680035 -1.7301012 -1.7152515 -0.7971604 -0.7209132 -0.5459373 -0.5270563 -0.5214996 -0.5122078 -0.5113887 -0.4146668 -0.2487875 -0.1721697 0.2587789 0.2807343 0.2932082 0.3054609 0.3067941 0.3388115 0.3414510 0.3528826 0.3894244 0.3968138 0.4057120 0.4074556 0.4168498 0.4929255 0.5226399 0.5290461 0.5322667 0.5342990 0.5969898 0.6804730 0.6885995 0.7374302 0.7788937 0.8129660 0.8349601 0.8396820 0.8455061 0.8480925 0.8480984 0.8527035 0.8570719 0.8622574 0.8672475 0.8700482 0.8756450 0.8792125 0.8851581 0.8901290 0.9273256 0.9517675 0.9615767 0.9848389 1.0247890 1.0249247 1.0604550 1.0661842 1.0935257 1.1166335 1.1347693 1.2313798 1.2380079 1.2503470 1.2584222 1.3433902 1.4178014 1.4214768 1.4719569 1.4987002 1.5456267 1.5507154 1.6064499 1.6294149 1.6474092 1.7536365 1.7714418 1.8145199 1.8794885 1.9180880 1.9343116 1.9416854 1.9448101 1.9695666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1008.541 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.14815 0.08333 121 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447125 -3.3444509 -3.3410678 -3.3408096 -3.3349810 -3.3342075 -1.9698424 -1.9696774 -1.9691387 -1.9691063 -1.9690714 -1.9690570 -1.9689166 -1.9688866 -1.9680264 -1.9680033 -1.7301010 -1.7152518 -0.7971562 -0.7209140 -0.5459603 -0.5271363 -0.5214339 -0.5122079 -0.5114312 -0.4144944 -0.2489670 -0.1720692 0.2561262 0.2832441 0.2932660 0.3053431 0.3065950 0.3389561 0.3415243 0.3539797 0.3885214 0.3950299 0.4042684 0.4102473 0.4175030 0.4930225 0.5226365 0.5291363 0.5328448 0.5343886 0.5971338 0.6761708 0.6912442 0.7369973 0.7796842 0.8126338 0.8351135 0.8395303 0.8452751 0.8477163 0.8493244 0.8526475 0.8570051 0.8623694 0.8673771 0.8699880 0.8756558 0.8789902 0.8848041 0.8914106 0.9253661 0.9515347 0.9617467 0.9872523 1.0181347 1.0277509 1.0531660 1.0725124 1.0963521 1.1161557 1.1354006 1.2220336 1.2431526 1.2516235 1.2566614 1.3428328 1.4160901 1.4254462 1.4663747 1.5123461 1.5460746 1.5529898 1.6073181 1.6300615 1.6483946 1.7539814 1.7678099 1.8121829 1.8730983 1.9115763 1.9226191 1.9403429 1.9532804 1.9699423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1119.336 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.14815 0.16667 122 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447124 -3.3444510 -3.3410677 -3.3408094 -3.3349807 -3.3342080 -1.9698422 -1.9696753 -1.9691392 -1.9691109 -1.9690720 -1.9690550 -1.9689184 -1.9688839 -1.9680350 -1.9680044 -1.7301002 -1.7152528 -0.7971450 -0.7209136 -0.5460228 -0.5273463 -0.5212614 -0.5122075 -0.5115481 -0.4140218 -0.2494565 -0.1717962 0.2506565 0.2878951 0.2938405 0.3050017 0.3061858 0.3382274 0.3431196 0.3567038 0.3861242 0.3909218 0.4035670 0.4138248 0.4191509 0.4933036 0.5226312 0.5293940 0.5341531 0.5349262 0.5975266 0.6694298 0.6933118 0.7358381 0.7819771 0.8119260 0.8354676 0.8396717 0.8446730 0.8488830 0.8513123 0.8531997 0.8570643 0.8623882 0.8678156 0.8693868 0.8755549 0.8785287 0.8844980 0.8943039 0.9205605 0.9508500 0.9626235 0.9931888 1.0096627 1.0266559 1.0438338 1.0786618 1.1042800 1.1153899 1.1373071 1.2102872 1.2400001 1.2498973 1.2587671 1.3421464 1.4146403 1.4334276 1.4635666 1.5331721 1.5518747 1.5601228 1.6100831 1.6323885 1.6510985 1.7529155 1.7595574 1.8008744 1.8643440 1.8854815 1.9102550 1.9377593 1.9545982 1.9751267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3782.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 919.953 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.781 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.14815 0.25000 123 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447122 -3.3444509 -3.3410674 -3.3408092 -3.3349804 -3.3342089 -1.9698422 -1.9696732 -1.9691355 -1.9691141 -1.9690688 -1.9690427 -1.9689158 -1.9688832 -1.9680616 -1.9680081 -1.7300992 -1.7152541 -0.7971299 -0.7209138 -0.5461093 -0.5276155 -0.5210391 -0.5122065 -0.5117083 -0.4133754 -0.2501237 -0.1714270 0.2450622 0.2903986 0.2964598 0.3044540 0.3061388 0.3366563 0.3462930 0.3600997 0.3826477 0.3864703 0.4033696 0.4168363 0.4211626 0.4936998 0.5226201 0.5297411 0.5346904 0.5369706 0.5980826 0.6636134 0.6924901 0.7341644 0.7853854 0.8104102 0.8359808 0.8410211 0.8441706 0.8503992 0.8530885 0.8545228 0.8570760 0.8621827 0.8683804 0.8689615 0.8754324 0.8782039 0.8846990 0.8974511 0.9145715 0.9497434 0.9646475 0.9974084 1.0039776 1.0230976 1.0352896 1.0825347 1.1086634 1.1202596 1.1414477 1.1992480 1.2327494 1.2414520 1.2621022 1.3423323 1.4135236 1.4411575 1.4729130 1.5401788 1.5647157 1.5799903 1.6147894 1.6369415 1.6552283 1.7403709 1.7558390 1.7785123 1.8421075 1.8700034 1.9033974 1.9359337 1.9483201 1.9740926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2266.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 1007.334 Mflops Seclr4(Backtransform (CPU)) : 0.050 514.098 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.14815 0.33333 124 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447123 -3.3444510 -3.3410680 -3.3408093 -3.3349806 -3.3342098 -1.9698423 -1.9696729 -1.9691483 -1.9691313 -1.9690767 -1.9690472 -1.9689297 -1.9688896 -1.9680660 -1.9680242 -1.7300979 -1.7152556 -0.7971142 -0.7209154 -0.5461973 -0.5278682 -0.5208301 -0.5122051 -0.5118698 -0.4127293 -0.2507895 -0.1710619 0.2405182 0.2907576 0.2994962 0.3038617 0.3072313 0.3348336 0.3501725 0.3633515 0.3782696 0.3830427 0.4033181 0.4190019 0.4229822 0.4941108 0.5226054 0.5300761 0.5350397 0.5392554 0.5986557 0.6597236 0.6896354 0.7322405 0.7891163 0.8080450 0.8360908 0.8427607 0.8451674 0.8515508 0.8537499 0.8556107 0.8571837 0.8617405 0.8674685 0.8708603 0.8751591 0.8775313 0.8849200 0.8997354 0.9089218 0.9485883 0.9676823 0.9904842 1.0094021 1.0191571 1.0282566 1.0847239 1.1069802 1.1270719 1.1518740 1.1898803 1.2233027 1.2312872 1.2633138 1.3428173 1.4124383 1.4450446 1.4936749 1.5453346 1.5744895 1.6002298 1.6232236 1.6434142 1.6635407 1.7217201 1.7379264 1.7650607 1.8050581 1.8758049 1.9029943 1.9349108 1.9390040 1.9659547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1019 2 allocate phsc 0.0 MB dimensions 1019 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2074.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1469.569 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.180 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.14815 0.41667 125 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447129 -3.3444516 -3.3410679 -3.3408094 -3.3349808 -3.3342106 -1.9698463 -1.9696792 -1.9691675 -1.9691367 -1.9690870 -1.9690547 -1.9689221 -1.9688912 -1.9680666 -1.9680343 -1.7300971 -1.7152566 -0.7971027 -0.7209184 -0.5462626 -0.5280460 -0.5206827 -0.5122023 -0.5119900 -0.4122565 -0.2512762 -0.1707971 0.2375997 0.2907117 0.3007367 0.3034458 0.3092716 0.3332147 0.3538626 0.3657586 0.3740429 0.3809352 0.4033162 0.4202881 0.4242148 0.4944186 0.5225934 0.5303108 0.5353146 0.5409451 0.5990882 0.6578544 0.6865814 0.7306680 0.7923512 0.8054429 0.8360029 0.8425639 0.8485648 0.8526505 0.8547112 0.8558130 0.8573015 0.8603941 0.8667869 0.8734452 0.8750419 0.8771539 0.8848729 0.9002970 0.9053902 0.9479141 0.9716028 0.9830739 1.0143941 1.0163990 1.0234999 1.0855700 1.1054128 1.1291504 1.1673049 1.1846887 1.2094616 1.2241132 1.2640479 1.3429828 1.4116587 1.4468762 1.5113236 1.5592613 1.5814039 1.6076773 1.6301633 1.6463101 1.6799131 1.7026553 1.7191304 1.7529599 1.7800577 1.8828334 1.9061375 1.9305623 1.9346461 1.9587826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1018 2 allocate phsc 0.0 MB dimensions 1018 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1233.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 518.162 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.14815 0.50000 126 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447126 -3.3444516 -3.3410680 -3.3408091 -3.3349807 -3.3342104 -1.9698504 -1.9696774 -1.9691657 -1.9691355 -1.9690936 -1.9690497 -1.9689139 -1.9688933 -1.9680644 -1.9680200 -1.7300967 -1.7152570 -0.7970978 -0.7209188 -0.5462861 -0.5281091 -0.5206296 -0.5121994 -0.5120352 -0.4120834 -0.2514543 -0.1707008 0.2365966 0.2906718 0.3009730 0.3033035 0.3103007 0.3325272 0.3556170 0.3666850 0.3720686 0.3801905 0.4033193 0.4207121 0.4246522 0.4945346 0.5225895 0.5303972 0.5354218 0.5415647 0.5992528 0.6573962 0.6852670 0.7300453 0.7938392 0.8041503 0.8360257 0.8426121 0.8503120 0.8538256 0.8552749 0.8561954 0.8563886 0.8591331 0.8667587 0.8747740 0.8752367 0.8769499 0.8848064 0.8999589 0.9044830 0.9478093 0.9760563 0.9775198 1.0149713 1.0167697 1.0217915 1.0856772 1.1049054 1.1294923 1.1744602 1.1912310 1.1944215 1.2218120 1.2644007 1.3430153 1.4113986 1.4474683 1.5164588 1.5753444 1.5801410 1.6097753 1.6295803 1.6453161 1.6777243 1.7128417 1.7197707 1.7281134 1.7755449 1.8865018 1.9070959 1.9276610 1.9344336 1.9565538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.18519 0.00000 127 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446249 -3.3443044 -3.3412169 -3.3409007 -3.3349549 -3.3342310 -1.9698103 -1.9696545 -1.9691262 -1.9690978 -1.9690699 -1.9690532 -1.9688965 -1.9688632 -1.9680052 -1.9679994 -1.7292335 -1.7153273 -0.7982587 -0.7307270 -0.5445189 -0.5250711 -0.5230390 -0.5128318 -0.5061711 -0.4116588 -0.2454757 -0.1717975 0.2641814 0.2805531 0.2972084 0.3071058 0.3083827 0.3386097 0.3404634 0.3561089 0.3794350 0.3939498 0.4018374 0.4097086 0.4187996 0.4920455 0.5186738 0.5214097 0.5276335 0.5322977 0.6044183 0.6725920 0.6781569 0.7322550 0.7847053 0.8164703 0.8332342 0.8425144 0.8447257 0.8461299 0.8488756 0.8511099 0.8575568 0.8614319 0.8676620 0.8710290 0.8762530 0.8806845 0.8933142 0.8984720 0.9361679 0.9567982 0.9595602 0.9782773 1.0097186 1.0374750 1.0594516 1.0680413 1.0874065 1.1209941 1.1563872 1.2298969 1.2478726 1.2502793 1.2511120 1.3254001 1.4073573 1.4301702 1.4670198 1.4905478 1.5484421 1.5627680 1.6054310 1.6290125 1.6770314 1.7578308 1.8057716 1.8529737 1.8681291 1.9304444 1.9391285 1.9420350 1.9495400 1.9886638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1481.481 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.18519 0.08333 128 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446251 -3.3443047 -3.3412172 -3.3409007 -3.3349540 -3.3342313 -1.9698201 -1.9696605 -1.9691389 -1.9691082 -1.9690705 -1.9690562 -1.9689049 -1.9688725 -1.9680097 -1.9679880 -1.7292332 -1.7153275 -0.7982542 -0.7307290 -0.5445407 -0.5250507 -0.5230862 -0.5128312 -0.5061772 -0.4115409 -0.2455799 -0.1717508 0.2618973 0.2827769 0.2970615 0.3071419 0.3082592 0.3380076 0.3407185 0.3575141 0.3788674 0.3915591 0.4034345 0.4101164 0.4191631 0.4920885 0.5186695 0.5215002 0.5276595 0.5327365 0.6046184 0.6686691 0.6814670 0.7317708 0.7852842 0.8163043 0.8331485 0.8415237 0.8454083 0.8464084 0.8496220 0.8511709 0.8572419 0.8615302 0.8678705 0.8709527 0.8760005 0.8803554 0.8926124 0.8999037 0.9333626 0.9543243 0.9617285 0.9817059 1.0078663 1.0337084 1.0556364 1.0706966 1.0926488 1.1202720 1.1560165 1.2226290 1.2459507 1.2495420 1.2584852 1.3241519 1.4066739 1.4299262 1.4663023 1.5022654 1.5482705 1.5655337 1.6054862 1.6313103 1.6777336 1.7586912 1.8012007 1.8466128 1.8656623 1.9223507 1.9314538 1.9387201 1.9568271 1.9808599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1037.998 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.18519 0.16667 129 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446251 -3.3443048 -3.3412174 -3.3409005 -3.3349542 -3.3342319 -1.9698206 -1.9696636 -1.9691521 -1.9691094 -1.9690773 -1.9690467 -1.9689084 -1.9688704 -1.9680230 -1.9679944 -1.7292326 -1.7153285 -0.7982472 -0.7307318 -0.5445994 -0.5249897 -0.5232211 -0.5128302 -0.5061937 -0.4112172 -0.2458648 -0.1716233 0.2572704 0.2872195 0.2967529 0.3070545 0.3081240 0.3357846 0.3425281 0.3607960 0.3773302 0.3870263 0.4055141 0.4114488 0.4201109 0.4922124 0.5186606 0.5217461 0.5277491 0.5338813 0.6051790 0.6637812 0.6845041 0.7304928 0.7872291 0.8155686 0.8331260 0.8406214 0.8451488 0.8477945 0.8514896 0.8516567 0.8572599 0.8613260 0.8684221 0.8706578 0.8757699 0.8792005 0.8917464 0.9028162 0.9269777 0.9506985 0.9650804 0.9894049 1.0034660 1.0249470 1.0501817 1.0739137 1.1037618 1.1190026 1.1550147 1.2114485 1.2404266 1.2462892 1.2697070 1.3221317 1.4057269 1.4297606 1.4702406 1.5265578 1.5502822 1.5727184 1.6062657 1.6375975 1.6798205 1.7607994 1.7886798 1.8241454 1.8648660 1.8952629 1.9210764 1.9345456 1.9549864 1.9745051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5639.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1812.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 980.749 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.844 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03704 0.18519 0.25000 130 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446251 -3.3443050 -3.3412173 -3.3409004 -3.3349542 -3.3342326 -1.9698148 -1.9696622 -1.9691517 -1.9691125 -1.9690795 -1.9690441 -1.9689033 -1.9688738 -1.9680370 -1.9679990 -1.7292315 -1.7153297 -0.7982360 -0.7307346 -0.5446792 -0.5248855 -0.5234238 -0.5128286 -0.5062147 -0.4107745 -0.2462539 -0.1714498 0.2525599 0.2914438 0.2967804 0.3066099 0.3083441 0.3329171 0.3455546 0.3645966 0.3751084 0.3822708 0.4066338 0.4134268 0.4213178 0.4924015 0.5186502 0.5220844 0.5279064 0.5353511 0.6059733 0.6608179 0.6846591 0.7287117 0.7904501 0.8139641 0.8340851 0.8405105 0.8448376 0.8491248 0.8522261 0.8537580 0.8574275 0.8609609 0.8695494 0.8701042 0.8755110 0.8782122 0.8912731 0.9056996 0.9200690 0.9471916 0.9685522 0.9944343 1.0018994 1.0158552 1.0448137 1.0773544 1.1082386 1.1233605 1.1552324 1.2008254 1.2328693 1.2414995 1.2767015 1.3219587 1.4052277 1.4302167 1.4817003 1.5441793 1.5654590 1.5826870 1.6099858 1.6464165 1.6828663 1.7607203 1.7709220 1.7940701 1.8455685 1.8757653 1.9148941 1.9306869 1.9458657 1.9684194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2108.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1481.526 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.18519 0.33333 131 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446252 -3.3443054 -3.3412178 -3.3409005 -3.3349543 -3.3342337 -1.9698131 -1.9696589 -1.9691496 -1.9691211 -1.9690958 -1.9690542 -1.9689028 -1.9688763 -1.9680501 -1.9680071 -1.7292305 -1.7153310 -0.7982244 -0.7307357 -0.5447602 -0.5247421 -0.5236652 -0.5128267 -0.5062356 -0.4103326 -0.2466433 -0.1712774 0.2487217 0.2935133 0.2983078 0.3060938 0.3088604 0.3300163 0.3492565 0.3679712 0.3722001 0.3783596 0.4071548 0.4152281 0.4224439 0.4926054 0.5186331 0.5224143 0.5280994 0.5366975 0.6068009 0.6605086 0.6819760 0.7267819 0.7944369 0.8111717 0.8353686 0.8417750 0.8442280 0.8501288 0.8529648 0.8548684 0.8576503 0.8600899 0.8691522 0.8715752 0.8751158 0.8775529 0.8907503 0.9066917 0.9151923 0.9441698 0.9712830 0.9909523 1.0059313 1.0116259 1.0397231 1.0813368 1.1038908 1.1289459 1.1621924 1.1919274 1.2243848 1.2348707 1.2800518 1.3230896 1.4046773 1.4311512 1.4974587 1.5544663 1.5848586 1.5942309 1.6231040 1.6566716 1.6862448 1.7375520 1.7595720 1.7717481 1.8077513 1.8754999 1.9111997 1.9286977 1.9382715 1.9602136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1013 2 allocate phsc 0.0 MB dimensions 1013 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1066.163 Mflops Seclr4(Backtransform (CPU)) : 0.050 513.084 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.18519 0.41667 132 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446255 -3.3443055 -3.3412177 -3.3409004 -3.3349543 -3.3342344 -1.9698093 -1.9696595 -1.9691665 -1.9691309 -1.9690940 -1.9690542 -1.9689043 -1.9688755 -1.9680510 -1.9680215 -1.7292296 -1.7153320 -0.7982157 -0.7307371 -0.5448198 -0.5245767 -0.5239027 -0.5128258 -0.5062505 -0.4100082 -0.2469284 -0.1711518 0.2462452 0.2937920 0.3003991 0.3057409 0.3095799 0.3276310 0.3529340 0.3687410 0.3703346 0.3761067 0.4073999 0.4164020 0.4232210 0.4927676 0.5186216 0.5226555 0.5282670 0.5375879 0.6074283 0.6624966 0.6777638 0.7252242 0.7987817 0.8075947 0.8360052 0.8439269 0.8451831 0.8502777 0.8537638 0.8549297 0.8572950 0.8590377 0.8683425 0.8735831 0.8757011 0.8771197 0.8896732 0.9050418 0.9140057 0.9422567 0.9726493 0.9881171 1.0031014 1.0161062 1.0359938 1.0860004 1.0977011 1.1290767 1.1743504 1.1882478 1.2138873 1.2282958 1.2821823 1.3238465 1.4039949 1.4320729 1.5091097 1.5703901 1.5930836 1.6041905 1.6414700 1.6681450 1.6908021 1.7065752 1.7459807 1.7524206 1.7861907 1.8763461 1.9093399 1.9205511 1.9408222 1.9560838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1018 2 allocate phsc 0.0 MB dimensions 1018 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2109.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1026.742 Mflops Seclr4(Backtransform (CPU)) : 0.060 431.802 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.18519 0.50000 133 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446261 -3.3443057 -3.3412176 -3.3409010 -3.3349543 -3.3342347 -1.9698180 -1.9696616 -1.9691762 -1.9691375 -1.9690979 -1.9690643 -1.9689191 -1.9688863 -1.9680511 -1.9680140 -1.7292293 -1.7153324 -0.7982120 -0.7307388 -0.5448431 -0.5244757 -0.5240300 -0.5128256 -0.5062560 -0.4098898 -0.2470328 -0.1711063 0.2453911 0.2937832 0.3011980 0.3056250 0.3099977 0.3266381 0.3548116 0.3668661 0.3711794 0.3753990 0.4074709 0.4168013 0.4234978 0.4928295 0.5186138 0.5227408 0.5283310 0.5378916 0.6076596 0.6642657 0.6751875 0.7246136 0.8019892 0.8044854 0.8359328 0.8439714 0.8475939 0.8497812 0.8542146 0.8545779 0.8563625 0.8587265 0.8680329 0.8740102 0.8764966 0.8768029 0.8888269 0.9040729 0.9139753 0.9415524 0.9729565 0.9872562 1.0018478 1.0182023 1.0345897 1.0912495 1.0916998 1.1284820 1.1778376 1.1954635 1.2029787 1.2257365 1.2830885 1.3239634 1.4036974 1.4324349 1.5127163 1.5798917 1.5962567 1.6108787 1.6450275 1.6681017 1.6969832 1.7047844 1.7272738 1.7419838 1.7829412 1.8767699 1.9105951 1.9140643 1.9431509 1.9558899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 910.505 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.00000 134 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445129 -3.3441378 -3.3413882 -3.3410173 -3.3349236 -3.3342601 -1.9697966 -1.9696466 -1.9691492 -1.9690985 -1.9690827 -1.9690541 -1.9688940 -1.9688683 -1.9680083 -1.9680061 -1.7282281 -1.7154545 -0.7994218 -0.7408820 -0.5427541 -0.5280811 -0.5202723 -0.5136163 -0.4996086 -0.4097708 -0.2411558 -0.1715069 0.2694397 0.2806738 0.3016941 0.3095137 0.3103142 0.3374641 0.3395879 0.3572327 0.3720013 0.3898070 0.3975999 0.4136044 0.4212648 0.4903092 0.5139604 0.5151733 0.5210203 0.5315909 0.6118385 0.6595212 0.6747936 0.7260765 0.7893664 0.8193943 0.8319228 0.8428555 0.8437382 0.8454945 0.8494263 0.8498276 0.8575517 0.8601965 0.8681383 0.8706428 0.8767155 0.8818687 0.9009221 0.9056743 0.9439498 0.9501701 0.9653263 0.9734730 0.9952479 1.0455840 1.0623384 1.0724820 1.0896522 1.1209721 1.1829244 1.2302726 1.2406036 1.2505781 1.2521817 1.3136041 1.3941507 1.4324991 1.4672441 1.4860227 1.5557237 1.5791634 1.5830627 1.6519549 1.7061637 1.7656435 1.8412356 1.8588632 1.8859792 1.9130886 1.9473997 1.9589891 1.9681912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.08333 135 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445126 -3.3441378 -3.3413880 -3.3410175 -3.3349226 -3.3342600 -1.9698032 -1.9696472 -1.9691364 -1.9690996 -1.9690801 -1.9690518 -1.9688895 -1.9688653 -1.9680083 -1.9679841 -1.7282280 -1.7154547 -0.7994189 -0.7408838 -0.5427732 -0.5280164 -0.5203559 -0.5136161 -0.4996030 -0.4097001 -0.2411888 -0.1715089 0.2678238 0.2823404 0.3012874 0.3096190 0.3103579 0.3358632 0.3402183 0.3590383 0.3716353 0.3873243 0.3996772 0.4136434 0.4214961 0.4903189 0.5139552 0.5152440 0.5210385 0.5318010 0.6121112 0.6581614 0.6764865 0.7256045 0.7897825 0.8192314 0.8319464 0.8422814 0.8435074 0.8467619 0.8499105 0.8502303 0.8575113 0.8603238 0.8684261 0.8706633 0.8767832 0.8814034 0.8999468 0.9073981 0.9402495 0.9484938 0.9667595 0.9774829 0.9944705 1.0396495 1.0619337 1.0725930 1.0958081 1.1203406 1.1806852 1.2222862 1.2403757 1.2493891 1.2621135 1.3113219 1.3946319 1.4297458 1.4719787 1.4934156 1.5549815 1.5821914 1.5847541 1.6536102 1.7066131 1.7666275 1.8357954 1.8526943 1.8826257 1.9066166 1.9441929 1.9566823 1.9695901 1.9876672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 990.620 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.16667 136 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445128 -3.3441383 -3.3413886 -3.3410173 -3.3349231 -3.3342604 -1.9697985 -1.9696516 -1.9691596 -1.9691033 -1.9690969 -1.9690510 -1.9688903 -1.9688697 -1.9680122 -1.9679877 -1.7282272 -1.7154556 -0.7994139 -0.7408876 -0.5428244 -0.5278343 -0.5205929 -0.5136148 -0.4995885 -0.4095078 -0.2412792 -0.1715144 0.2645286 0.2858628 0.3003432 0.3094741 0.3106990 0.3323281 0.3420421 0.3629185 0.3707633 0.3827382 0.4030972 0.4137085 0.4221045 0.4903475 0.5139438 0.5154278 0.5210918 0.5323037 0.6128686 0.6561973 0.6792687 0.7243014 0.7911530 0.8185518 0.8315146 0.8408269 0.8434454 0.8477969 0.8504485 0.8519034 0.8576028 0.8600903 0.8690791 0.8707824 0.8764979 0.8800461 0.8985059 0.9104454 0.9325170 0.9452565 0.9683808 0.9852999 0.9937928 1.0279116 1.0626299 1.0705871 1.1070637 1.1200755 1.1749160 1.2107807 1.2383141 1.2469377 1.2779587 1.3065496 1.3963686 1.4254313 1.4784365 1.5165389 1.5543187 1.5882979 1.5910809 1.6579507 1.7077853 1.7689688 1.8204358 1.8334676 1.8747886 1.8883535 1.9373102 1.9466626 1.9612626 1.9740851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 909.753 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.22222 0.25000 137 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445127 -3.3441380 -3.3413885 -3.3410168 -3.3349229 -3.3342610 -1.9697860 -1.9696461 -1.9691602 -1.9691002 -1.9690945 -1.9690432 -1.9688913 -1.9688703 -1.9680276 -1.9679862 -1.7282263 -1.7154567 -0.7994065 -0.7408914 -0.5428940 -0.5275660 -0.5209354 -0.5136137 -0.4995677 -0.4092434 -0.2414028 -0.1715217 0.2611164 0.2899141 0.2993064 0.3090724 0.3109210 0.3284790 0.3448532 0.3660890 0.3705613 0.3778501 0.4062296 0.4137012 0.4229076 0.4904109 0.5139293 0.5156812 0.5211867 0.5328548 0.6139401 0.6559809 0.6804164 0.7225408 0.7936674 0.8169924 0.8319324 0.8401386 0.8437667 0.8486991 0.8512557 0.8537385 0.8579373 0.8595469 0.8700488 0.8708569 0.8761173 0.8784854 0.8974545 0.9130657 0.9253999 0.9413002 0.9689753 0.9885520 0.9989072 1.0172878 1.0623795 1.0695031 1.1085918 1.1270910 1.1700076 1.1999788 1.2338653 1.2447309 1.2908331 1.3028620 1.3990376 1.4224863 1.4863371 1.5472871 1.5563188 1.5970036 1.6013624 1.6646151 1.7094436 1.7690984 1.7950987 1.8105121 1.8450110 1.8790857 1.9232221 1.9419574 1.9506976 1.9676223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2166.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1060.529 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.33333 138 MATRIX SIZE 1006 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445131 -3.3441384 -3.3413883 -3.3410173 -3.3349229 -3.3342623 -1.9697813 -1.9696486 -1.9691638 -1.9691175 -1.9690994 -1.9690551 -1.9688953 -1.9688668 -1.9680340 -1.9679936 -1.7282253 -1.7154579 -0.7993986 -0.7408968 -0.5429637 -0.5272703 -0.5213064 -0.5136131 -0.4995477 -0.4089801 -0.2415268 -0.1715291 0.2582803 0.2939789 0.2984787 0.3086629 0.3104297 0.3252190 0.3483447 0.3656561 0.3729146 0.3734382 0.4087724 0.4135006 0.4236646 0.4904900 0.5139114 0.5159289 0.5213059 0.5332347 0.6150599 0.6582822 0.6788587 0.7206961 0.7969896 0.8142696 0.8331943 0.8403372 0.8438992 0.8491352 0.8518859 0.8544867 0.8577358 0.8590450 0.8700215 0.8722905 0.8753746 0.8774143 0.8960944 0.9126126 0.9221705 0.9373982 0.9679552 0.9900023 1.0025728 1.0133006 1.0591176 1.0721494 1.1036354 1.1313539 1.1731878 1.1912999 1.2277017 1.2414224 1.2974473 1.3026524 1.4013866 1.4211710 1.4960283 1.5600729 1.5777696 1.6116862 1.6145876 1.6722253 1.7100461 1.7493059 1.7740815 1.7914749 1.8115163 1.8745338 1.9109013 1.9326218 1.9509115 1.9641696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.41667 139 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445132 -3.3441387 -3.3413885 -3.3410174 -3.3349231 -3.3342629 -1.9697833 -1.9696469 -1.9691638 -1.9691296 -1.9691077 -1.9690586 -1.9688897 -1.9688692 -1.9680402 -1.9680086 -1.7282245 -1.7154588 -0.7993932 -0.7408985 -0.5430144 -0.5270297 -0.5216022 -0.5136123 -0.4995326 -0.4087875 -0.2416179 -0.1715346 0.2564212 0.2971486 0.2984065 0.3083642 0.3090810 0.3231506 0.3520096 0.3633840 0.3704997 0.3752169 0.4106953 0.4130098 0.4241898 0.4905619 0.5138969 0.5161083 0.5214094 0.5333975 0.6159106 0.6627856 0.6748493 0.7192353 0.8006193 0.8110598 0.8344896 0.8415517 0.8440580 0.8489121 0.8524996 0.8543280 0.8563573 0.8589766 0.8697186 0.8735105 0.8754534 0.8775284 0.8941531 0.9101430 0.9222624 0.9348535 0.9665624 0.9919159 0.9997043 1.0169912 1.0559760 1.0761238 1.0978316 1.1294966 1.1784654 1.1918214 1.2204985 1.2365216 1.3001344 1.3038059 1.4026346 1.4208962 1.5038251 1.5656452 1.6002060 1.6230215 1.6401061 1.6794665 1.7007841 1.7213036 1.7520772 1.7781155 1.7972333 1.8709863 1.9034981 1.9228443 1.9507713 1.9700993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2159.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1046.903 Mflops Seclr4(Backtransform (CPU)) : 0.070 365.766 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.22222 0.50000 140 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445140 -3.3441390 -3.3413889 -3.3410174 -3.3349228 -3.3342634 -1.9697875 -1.9696529 -1.9691669 -1.9691339 -1.9691098 -1.9690608 -1.9688908 -1.9688716 -1.9680357 -1.9679934 -1.7282242 -1.7154592 -0.7993905 -0.7409003 -0.5430334 -0.5269354 -0.5217167 -0.5136128 -0.4995274 -0.4087171 -0.2416513 -0.1715367 0.2557754 0.2974415 0.2996923 0.3080136 0.3083081 0.3224716 0.3541185 0.3616272 0.3695789 0.3760635 0.4118803 0.4123037 0.4243744 0.4905898 0.5138901 0.5161721 0.5214516 0.5334344 0.6162284 0.6671492 0.6706544 0.7186653 0.8027907 0.8090076 0.8348919 0.8423054 0.8445163 0.8485457 0.8529353 0.8541674 0.8555320 0.8589878 0.8696068 0.8732576 0.8760866 0.8781561 0.8931328 0.9091820 0.9223882 0.9339867 0.9659056 0.9928505 0.9982103 1.0188824 1.0547354 1.0784785 1.0947903 1.1281162 1.1778597 1.1990784 1.2146013 1.2339898 1.3017957 1.3034628 1.4029642 1.4209139 1.5066017 1.5679294 1.6101110 1.6328176 1.6532659 1.6847523 1.6853748 1.7122617 1.7386603 1.7727238 1.7952911 1.8695978 1.9010967 1.9189573 1.9504388 1.9747335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1002.621 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.00000 141 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443772 -3.3439526 -3.3415775 -3.3411573 -3.3348876 -3.3342931 -1.9697628 -1.9696375 -1.9691584 -1.9690935 -1.9690915 -1.9690523 -1.9688873 -1.9688493 -1.9680022 -1.9679937 -1.7271148 -1.7156501 -0.8005309 -0.7509059 -0.5407276 -0.5302900 -0.5185212 -0.5145733 -0.4922999 -0.4093547 -0.2358094 -0.1714443 0.2733083 0.2806090 0.3063919 0.3121884 0.3132593 0.3354058 0.3397534 0.3535452 0.3713026 0.3852665 0.3932365 0.4183466 0.4238619 0.4878300 0.5086432 0.5102266 0.5144130 0.5298047 0.6191358 0.6498580 0.6708210 0.7191180 0.7930442 0.8216444 0.8318301 0.8395534 0.8433360 0.8478107 0.8495539 0.8500479 0.8577420 0.8591412 0.8689382 0.8699665 0.8774182 0.8831434 0.9078483 0.9112436 0.9407333 0.9527977 0.9637446 0.9678540 0.9905528 1.0462736 1.0669864 1.0785782 1.1035448 1.1165146 1.2141058 1.2286288 1.2323387 1.2438881 1.2565709 1.3101067 1.3812383 1.4271514 1.4753068 1.4798301 1.5564248 1.5762344 1.5984763 1.6744597 1.7321761 1.7795249 1.8520100 1.8749926 1.8872542 1.9068640 1.9685270 1.9733984 1.9877545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1024.317 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.08333 142 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443770 -3.3439530 -3.3415780 -3.3411573 -3.3348868 -3.3342935 -1.9697700 -1.9696401 -1.9691558 -1.9691007 -1.9691000 -1.9690542 -1.9688884 -1.9688581 -1.9680002 -1.9679840 -1.7271148 -1.7156503 -0.8005291 -0.7509084 -0.5407444 -0.5302170 -0.5185934 -0.5145733 -0.4923020 -0.4093227 -0.2357825 -0.1714845 0.2727291 0.2813905 0.3058239 0.3121333 0.3135582 0.3331596 0.3402061 0.3555508 0.3714995 0.3828822 0.3952357 0.4183646 0.4239943 0.4878292 0.5086351 0.5102611 0.5144198 0.5297851 0.6194819 0.6495690 0.6721858 0.7186807 0.7932201 0.8214900 0.8315072 0.8394538 0.8426523 0.8479570 0.8496525 0.8508663 0.8576733 0.8592225 0.8690615 0.8700136 0.8772445 0.8825273 0.9061446 0.9133555 0.9398009 0.9463106 0.9645883 0.9732840 0.9908393 1.0439396 1.0588607 1.0857147 1.1057633 1.1167777 1.2051710 1.2219607 1.2343127 1.2528385 1.2594320 1.3078637 1.3822982 1.4272060 1.4782400 1.4854291 1.5565455 1.5768427 1.6021083 1.6752623 1.7320091 1.7804645 1.8465394 1.8687244 1.8825877 1.9027889 1.9626452 1.9749232 1.9842210 1.9948119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1262.237 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.25926 0.16667 143 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443769 -3.3439528 -3.3415781 -3.3411577 -3.3348867 -3.3342934 -1.9697722 -1.9696401 -1.9691592 -1.9691044 -1.9690999 -1.9690512 -1.9688930 -1.9688660 -1.9679991 -1.9679839 -1.7271140 -1.7156510 -0.8005256 -0.7509124 -0.5407888 -0.5300137 -0.5187965 -0.5145731 -0.4923072 -0.4092339 -0.2357082 -0.1715943 0.2713734 0.2833939 0.3045507 0.3119641 0.3139499 0.3285055 0.3417809 0.3589301 0.3724919 0.3783943 0.3985983 0.4183698 0.4243659 0.4878386 0.5086168 0.5103547 0.5144498 0.5296711 0.6204459 0.6496294 0.6750983 0.7174980 0.7939595 0.8209447 0.8306370 0.8395741 0.8415563 0.8483743 0.8502064 0.8526344 0.8578210 0.8590146 0.8695959 0.8702590 0.8769208 0.8809563 0.9040521 0.9168823 0.9364287 0.9378308 0.9634251 0.9825958 0.9924487 1.0344634 1.0556846 1.0874575 1.1089715 1.1225176 1.1911507 1.2097137 1.2393856 1.2533117 1.2731790 1.3050188 1.3854766 1.4260340 1.4806008 1.5072590 1.5565330 1.5810875 1.6108344 1.6775556 1.7317362 1.7827033 1.8296622 1.8517383 1.8674445 1.8954587 1.9468127 1.9654874 1.9717894 1.9872646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1898.136 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1016.174 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.25926 0.25000 144 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443771 -3.3439529 -3.3415781 -3.3411578 -3.3348872 -3.3342942 -1.9697660 -1.9696411 -1.9691627 -1.9691140 -1.9690991 -1.9690531 -1.9688893 -1.9688698 -1.9680219 -1.9679866 -1.7271133 -1.7156521 -0.8005230 -0.7509189 -0.5408467 -0.5297258 -0.5190868 -0.5145727 -0.4923141 -0.4091132 -0.2356062 -0.1717448 0.2697799 0.2862347 0.3031688 0.3117204 0.3132850 0.3242614 0.3443304 0.3608454 0.3734909 0.3748555 0.4017068 0.4182815 0.4248783 0.4878666 0.5085951 0.5104738 0.5145021 0.5293887 0.6218135 0.6512636 0.6774842 0.7158853 0.7952640 0.8195850 0.8303722 0.8391837 0.8413538 0.8488547 0.8507962 0.8538957 0.8578183 0.8587437 0.8700069 0.8709978 0.8765161 0.8789498 0.9024263 0.9193054 0.9300068 0.9333145 0.9617001 0.9878163 0.9974626 1.0243903 1.0576261 1.0842526 1.1064454 1.1325550 1.1815374 1.1983305 1.2388893 1.2540448 1.2806392 1.3080427 1.3899385 1.4242701 1.4841009 1.5381994 1.5572682 1.5913099 1.6216686 1.6807085 1.7311513 1.7818839 1.8039543 1.8263618 1.8461881 1.8886406 1.9248083 1.9565217 1.9640888 1.9822281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1022.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 840.013 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.33333 145 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443774 -3.3439529 -3.3415780 -3.3411577 -3.3348871 -3.3342952 -1.9697648 -1.9696423 -1.9691676 -1.9691183 -1.9691098 -1.9690563 -1.9688900 -1.9688691 -1.9680273 -1.9679984 -1.7271123 -1.7156533 -0.8005185 -0.7509254 -0.5409038 -0.5294234 -0.5193940 -0.5145719 -0.4923200 -0.4089928 -0.2355034 -0.1718962 0.2683269 0.2897103 0.3019901 0.3104724 0.3114893 0.3221164 0.3476021 0.3610097 0.3687779 0.3778736 0.4041569 0.4180758 0.4253842 0.4879182 0.5085725 0.5105952 0.5145770 0.5289692 0.6232484 0.6547136 0.6780071 0.7142443 0.7970000 0.8175438 0.8309096 0.8391157 0.8412783 0.8493520 0.8513789 0.8542432 0.8567860 0.8591343 0.8700899 0.8728715 0.8747101 0.8783110 0.9004970 0.9176478 0.9279737 0.9298381 0.9600003 0.9888566 1.0031973 1.0191313 1.0612046 1.0801788 1.1020594 1.1345597 1.1809774 1.1912660 1.2349127 1.2538524 1.2819647 1.3142891 1.3941873 1.4235438 1.4890711 1.5557208 1.5750937 1.6085687 1.6328150 1.6837141 1.7287550 1.7607636 1.7774113 1.8085861 1.8275715 1.8821497 1.9101750 1.9452850 1.9585252 1.9844761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1093.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.41667 146 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443777 -3.3439535 -3.3415785 -3.3411578 -3.3348873 -3.3342963 -1.9697671 -1.9696481 -1.9691727 -1.9691304 -1.9691247 -1.9690669 -1.9688947 -1.9688730 -1.9680328 -1.9680057 -1.7271117 -1.7156541 -0.8005158 -0.7509310 -0.5409447 -0.5291916 -0.5196310 -0.5145723 -0.4923243 -0.4089052 -0.2354278 -0.1720076 0.2673115 0.2934997 0.3010178 0.3065602 0.3113169 0.3215769 0.3512466 0.3597975 0.3652031 0.3802037 0.4057430 0.4178393 0.4257452 0.4879692 0.5085537 0.5106794 0.5146412 0.5285752 0.6243387 0.6589074 0.6766879 0.7129608 0.7987249 0.8154079 0.8317682 0.8394258 0.8411635 0.8495165 0.8519991 0.8537456 0.8553592 0.8593069 0.8702643 0.8725310 0.8746189 0.8785144 0.8982898 0.9148483 0.9249931 0.9309586 0.9587279 0.9886296 1.0055337 1.0188510 1.0650640 1.0768867 1.0977199 1.1308637 1.1781046 1.1973333 1.2304258 1.2512265 1.2821022 1.3183608 1.3970575 1.4236098 1.4937910 1.5581006 1.6026798 1.6332222 1.6454303 1.6836574 1.7149436 1.7307162 1.7549015 1.8044668 1.8168542 1.8766075 1.9025544 1.9364596 1.9541162 1.9934143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2239.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1032.883 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.25926 0.50000 147 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443774 -3.3439535 -3.3415786 -3.3411578 -3.3348870 -3.3342968 -1.9697656 -1.9696480 -1.9691847 -1.9691293 -1.9691282 -1.9690642 -1.9688956 -1.9688721 -1.9680277 -1.9679925 -1.7271113 -1.7156544 -0.8005137 -0.7509336 -0.5409588 -0.5291042 -0.5197206 -0.5145723 -0.4923258 -0.4088731 -0.2353999 -0.1720484 0.2669488 0.2959424 0.3001720 0.3044795 0.3112571 0.3215104 0.3537268 0.3580529 0.3640365 0.3810616 0.4063013 0.4177334 0.4258774 0.4879900 0.5085466 0.5107106 0.5146702 0.5284168 0.6247488 0.6611286 0.6755246 0.7124670 0.7995724 0.8143801 0.8322482 0.8400174 0.8408918 0.8498347 0.8523857 0.8534879 0.8546873 0.8594993 0.8707693 0.8713892 0.8751891 0.8790913 0.8971971 0.9139447 0.9236471 0.9317267 0.9582317 0.9884466 1.0059596 1.0194878 1.0670367 1.0755570 1.0957694 1.1288959 1.1761245 1.2027601 1.2279387 1.2493747 1.2821508 1.3196506 1.3980623 1.4237232 1.4957306 1.5590460 1.6136071 1.6506278 1.6598238 1.6763532 1.6963480 1.7184322 1.7491791 1.8017631 1.8152088 1.8742646 1.9003223 1.9330467 1.9529608 1.9995208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.00000 148 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442194 -3.3437516 -3.3417840 -3.3413193 -3.3348480 -3.3343300 -1.9697419 -1.9696358 -1.9691766 -1.9691071 -1.9690980 -1.9690543 -1.9688886 -1.9688538 -1.9679999 -1.9679899 -1.7259264 -1.7159310 -0.8014456 -0.7604470 -0.5385181 -0.5315845 -0.5176287 -0.5157120 -0.4846306 -0.4105653 -0.2295193 -0.1718021 0.2745542 0.2796556 0.3110086 0.3145859 0.3174445 0.3339586 0.3406185 0.3501186 0.3739061 0.3807940 0.3890023 0.4228718 0.4267250 0.4848193 0.5029063 0.5060840 0.5079611 0.5267759 0.6262234 0.6437001 0.6667155 0.7116002 0.7957436 0.8229367 0.8313312 0.8351638 0.8435645 0.8481589 0.8508452 0.8513704 0.8579010 0.8584819 0.8688543 0.8694768 0.8778518 0.8839073 0.9133412 0.9139642 0.9340119 0.9516358 0.9588247 0.9628967 0.9974817 1.0404525 1.0776882 1.0853188 1.1086201 1.1210628 1.2157866 1.2317978 1.2349516 1.2469919 1.2651774 1.3132521 1.3684216 1.4197154 1.4638281 1.4908635 1.5512384 1.5864439 1.6189877 1.6944168 1.7521029 1.7994472 1.8448171 1.8601995 1.9052331 1.9184691 1.9736029 1.9904757 1.9930429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1002.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 816.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.08333 149 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442195 -3.3437517 -3.3417835 -3.3413192 -3.3348468 -3.3343308 -1.9697462 -1.9696303 -1.9691684 -1.9691119 -1.9690951 -1.9690548 -1.9688836 -1.9688529 -1.9679950 -1.9679882 -1.7259262 -1.7159311 -0.8014448 -0.7604475 -0.5385315 -0.5315092 -0.5176797 -0.5157118 -0.4846470 -0.4105611 -0.2294477 -0.1718652 0.2749558 0.2795936 0.3105140 0.3145758 0.3175155 0.3314772 0.3404781 0.3526095 0.3744583 0.3786153 0.3907839 0.4229720 0.4267133 0.4848331 0.5028977 0.5060728 0.5079726 0.5265768 0.6266428 0.6440061 0.6679829 0.7112583 0.7958848 0.8228532 0.8311729 0.8353779 0.8428446 0.8482820 0.8506760 0.8523062 0.8578374 0.8585704 0.8689144 0.8697642 0.8779567 0.8834188 0.9103601 0.9175982 0.9329171 0.9487307 0.9527277 0.9722660 0.9973852 1.0407321 1.0642101 1.0965383 1.1073137 1.1237750 1.2086528 1.2188867 1.2439274 1.2547329 1.2657668 1.3120296 1.3697153 1.4237421 1.4652568 1.4944300 1.5522131 1.5855582 1.6225799 1.6943277 1.7513291 1.8005977 1.8400116 1.8552570 1.8995513 1.9169024 1.9641466 1.9853180 1.9936891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1015.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.29630 0.16667 150 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442193 -3.3437510 -3.3417836 -3.3413196 -3.3348470 -3.3343307 -1.9697415 -1.9696268 -1.9691617 -1.9691165 -1.9690924 -1.9690569 -1.9688836 -1.9688583 -1.9679898 -1.9679811 -1.7259256 -1.7159317 -0.8014434 -0.7604524 -0.5385673 -0.5313019 -0.5178246 -0.5157119 -0.4846924 -0.4105492 -0.2292515 -0.1720387 0.2758863 0.2797110 0.3093114 0.3145425 0.3169994 0.3265445 0.3415629 0.3563659 0.3743061 0.3763098 0.3938401 0.4232123 0.4266888 0.4848766 0.5028773 0.5060392 0.5080121 0.5259951 0.6278086 0.6452852 0.6710589 0.7103197 0.7959854 0.8225384 0.8303383 0.8358771 0.8414883 0.8487462 0.8509380 0.8536198 0.8580661 0.8586559 0.8691934 0.8703543 0.8777194 0.8819900 0.9078881 0.9215477 0.9299209 0.9396620 0.9523263 0.9825783 0.9966940 1.0400275 1.0515158 1.1027266 1.1039347 1.1326769 1.1950988 1.2069420 1.2475634 1.2622997 1.2702092 1.3134059 1.3733382 1.4293808 1.4699984 1.5073697 1.5545990 1.5859401 1.6309402 1.6938802 1.7493911 1.8026179 1.8260376 1.8396482 1.8874335 1.9120778 1.9427021 1.9755828 1.9871838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2395.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 948.896 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.25000 151 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442191 -3.3437514 -3.3417836 -3.3413194 -3.3348469 -3.3343313 -1.9697369 -1.9696242 -1.9691575 -1.9691183 -1.9690932 -1.9690581 -1.9688790 -1.9688570 -1.9680055 -1.9679763 -1.7259249 -1.7159327 -0.8014425 -0.7604598 -0.5386135 -0.5310131 -0.5180317 -0.5157119 -0.4847538 -0.4105335 -0.2289811 -0.1722781 0.2763426 0.2811206 0.3077086 0.3138483 0.3145007 0.3236282 0.3438040 0.3587538 0.3695571 0.3792507 0.3966183 0.4234695 0.4266811 0.4849504 0.5028508 0.5059904 0.5080774 0.5251235 0.6294654 0.6479686 0.6744361 0.7089986 0.7961337 0.8218602 0.8295608 0.8363428 0.8402693 0.8495632 0.8514181 0.8543393 0.8575474 0.8591670 0.8690668 0.8714704 0.8771653 0.8802844 0.9058974 0.9236123 0.9258709 0.9336397 0.9522961 0.9897183 0.9966731 1.0334884 1.0499681 1.0990223 1.1030790 1.1405684 1.1863384 1.1967636 1.2471368 1.2632559 1.2746095 1.3213209 1.3781850 1.4323493 1.4747885 1.5315276 1.5574740 1.5924925 1.6406144 1.6928581 1.7468080 1.7938978 1.8065526 1.8212269 1.8725290 1.9066867 1.9231237 1.9665406 1.9775167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1046.045 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.33333 152 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442197 -3.3437518 -3.3417842 -3.3413198 -3.3348475 -3.3343319 -1.9697448 -1.9696353 -1.9691786 -1.9691306 -1.9691161 -1.9690569 -1.9688857 -1.9688647 -1.9680133 -1.9679957 -1.7259241 -1.7159338 -0.8014429 -0.7604694 -0.5386589 -0.5307171 -0.5182510 -0.5157132 -0.4848159 -0.4105187 -0.2287083 -0.1725204 0.2760140 0.2842823 0.3049487 0.3095256 0.3144250 0.3231858 0.3468540 0.3596892 0.3647692 0.3824979 0.3987050 0.4236261 0.4267053 0.4850434 0.5028189 0.5059380 0.5081518 0.5241692 0.6311941 0.6517318 0.6768191 0.7076527 0.7962053 0.8204460 0.8291206 0.8365599 0.8392354 0.8501362 0.8516914 0.8541151 0.8564306 0.8595188 0.8687873 0.8729113 0.8750822 0.8794664 0.9039786 0.9203622 0.9217670 0.9340463 0.9519705 0.9900284 1.0002445 1.0273542 1.0535026 1.0942734 1.1009963 1.1390172 1.1825339 1.1953567 1.2446121 1.2624828 1.2757583 1.3298151 1.3826204 1.4355414 1.4777810 1.5523754 1.5691803 1.6072060 1.6498470 1.6913526 1.7416775 1.7694410 1.7717517 1.8236468 1.8569942 1.9006951 1.9136515 1.9582431 1.9686459 1.9983068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1272.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.781 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.29630 0.41667 153 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442202 -3.3437521 -3.3417840 -3.3413197 -3.3348471 -3.3343334 -1.9697458 -1.9696343 -1.9691768 -1.9691387 -1.9691274 -1.9690683 -1.9688860 -1.9688700 -1.9680177 -1.9679832 -1.7259235 -1.7159345 -0.8014413 -0.7604761 -0.5386902 -0.5304940 -0.5184193 -0.5157129 -0.4848600 -0.4105082 -0.2285068 -0.1726996 0.2755811 0.2886529 0.2996729 0.3076933 0.3143744 0.3233346 0.3505024 0.3588366 0.3611978 0.3849468 0.3999650 0.4236837 0.4267492 0.4851275 0.5027984 0.5059008 0.5082143 0.5234306 0.6325179 0.6553314 0.6777896 0.7066338 0.7964044 0.8191323 0.8295514 0.8368103 0.8386536 0.8509923 0.8522830 0.8536962 0.8550193 0.8596778 0.8689231 0.8727970 0.8744053 0.8799403 0.9021775 0.9167850 0.9189642 0.9363772 0.9517656 0.9888375 1.0031500 1.0243964 1.0575149 1.0905232 1.0988763 1.1336940 1.1773126 1.2034543 1.2418293 1.2617820 1.2746638 1.3348073 1.3855818 1.4390388 1.4797192 1.5559868 1.5938237 1.6290247 1.6603167 1.6893600 1.7238866 1.7314723 1.7603227 1.8279656 1.8458618 1.8939344 1.9124376 1.9536881 1.9592998 1.9972941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1022.271 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.29630 0.50000 154 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442199 -3.3437521 -3.3417842 -3.3413197 -3.3348471 -3.3343332 -1.9697449 -1.9696317 -1.9691643 -1.9691432 -1.9691153 -1.9690648 -1.9688857 -1.9688708 -1.9680185 -1.9679702 -1.7259232 -1.7159347 -0.8014407 -0.7604771 -0.5387006 -0.5304107 -0.5184821 -0.5157127 -0.4848757 -0.4105042 -0.2284326 -0.1727655 0.2754037 0.2938913 0.2939037 0.3072756 0.3143565 0.3234291 0.3538087 0.3556780 0.3607480 0.3858489 0.4003804 0.4236935 0.4267716 0.4851629 0.5027908 0.5058892 0.5082406 0.5231513 0.6330170 0.6568904 0.6779289 0.7062610 0.7965368 0.8186633 0.8298600 0.8371299 0.8386575 0.8516953 0.8529444 0.8530069 0.8540851 0.8598010 0.8691991 0.8720129 0.8748285 0.8805239 0.9014914 0.9156657 0.9179217 0.9374178 0.9516741 0.9883870 1.0040400 1.0236913 1.0593423 1.0890656 1.0979990 1.1313405 1.1752429 1.2077742 1.2405252 1.2615597 1.2736888 1.3363194 1.3866227 1.4405534 1.4804870 1.5567949 1.6039349 1.6464616 1.6663898 1.6906068 1.7044657 1.7132712 1.7596038 1.8283984 1.8433427 1.8907505 1.9130549 1.9535453 1.9539417 1.9983713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1505.146 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.03704 0.33333 0.00000 155 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440415 -3.3435367 -3.3420029 -3.3415003 -3.3348046 -3.3343711 -1.9697200 -1.9696219 -1.9691837 -1.9691291 -1.9691060 -1.9690564 -1.9688740 -1.9688491 -1.9679998 -1.9679898 -1.7246963 -1.7163125 -0.8020093 -0.7692404 -0.5361878 -0.5319517 -0.5175415 -0.5170357 -0.4767602 -0.4133838 -0.2224730 -0.1727982 0.2729712 0.2773284 0.3152927 0.3170724 0.3212314 0.3334504 0.3426747 0.3514808 0.3764046 0.3767582 0.3852794 0.4245410 0.4317132 0.4814743 0.4970193 0.5005473 0.5037623 0.5226609 0.6330252 0.6407293 0.6630168 0.7037632 0.7980504 0.8231883 0.8308035 0.8311169 0.8444831 0.8479287 0.8517642 0.8537233 0.8583525 0.8586399 0.8677969 0.8700370 0.8783523 0.8845423 0.9127176 0.9177314 0.9309980 0.9368488 0.9604916 0.9633362 1.0079278 1.0343842 1.0887121 1.0906450 1.1001897 1.1395134 1.2018719 1.2208558 1.2375395 1.2646406 1.2912013 1.3203855 1.3559772 1.4139036 1.4402988 1.5120796 1.5528943 1.5979093 1.6382048 1.7082342 1.7645022 1.8246348 1.8301335 1.8389766 1.9301552 1.9339458 1.9591044 1.9837344 1.9934597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.33333 0.08333 156 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440416 -3.3435362 -3.3420031 -3.3415009 -3.3348041 -3.3343715 -1.9697233 -1.9696174 -1.9691813 -1.9691275 -1.9690941 -1.9690625 -1.9688719 -1.9688542 -1.9679931 -1.9679869 -1.7246963 -1.7163125 -0.8020091 -0.7692415 -0.5361991 -0.5318782 -0.5175702 -0.5170358 -0.4767917 -0.4133994 -0.2223744 -0.1728677 0.2733490 0.2772271 0.3149636 0.3171143 0.3207992 0.3322418 0.3414296 0.3540128 0.3747752 0.3772094 0.3867809 0.4246380 0.4316340 0.4815043 0.4970101 0.5005126 0.5037564 0.5223655 0.6335062 0.6413273 0.6641720 0.7035455 0.7980160 0.8232004 0.8303282 0.8313758 0.8436916 0.8483510 0.8519333 0.8540836 0.8584059 0.8586549 0.8676820 0.8702144 0.8782729 0.8841150 0.9110709 0.9193678 0.9296262 0.9380581 0.9519509 0.9720835 1.0069982 1.0352296 1.0731819 1.0961237 1.1069661 1.1417213 1.1987292 1.2129517 1.2423338 1.2647224 1.2939840 1.3200792 1.3573301 1.4207817 1.4415923 1.5136005 1.5537246 1.5960626 1.6411483 1.7070173 1.7635966 1.8257273 1.8275447 1.8336586 1.9234352 1.9350504 1.9518385 1.9784573 1.9907327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1522.648 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.03704 0.33333 0.16667 157 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440419 -3.3435365 -3.3420031 -3.3415009 -3.3348039 -3.3343715 -1.9697246 -1.9696195 -1.9691751 -1.9691311 -1.9690908 -1.9690623 -1.9688742 -1.9688569 -1.9679879 -1.9679736 -1.7246958 -1.7163131 -0.8020102 -0.7692470 -0.5362282 -0.5316770 -0.5176538 -0.5170365 -0.4768795 -0.4134410 -0.2221036 -0.1730596 0.2743018 0.2771281 0.3141253 0.3172103 0.3187643 0.3294838 0.3413097 0.3577399 0.3708924 0.3793698 0.3894473 0.4249030 0.4314026 0.4816004 0.4969868 0.5004244 0.5037576 0.5215364 0.6348506 0.6432077 0.6671797 0.7029272 0.7976659 0.8232460 0.8293540 0.8318129 0.8421300 0.8491398 0.8519427 0.8546450 0.8584249 0.8590538 0.8675173 0.8709472 0.8781402 0.8830114 0.9086456 0.9199047 0.9289118 0.9381287 0.9452335 0.9809137 1.0040997 1.0376037 1.0575576 1.0952702 1.1130133 1.1480607 1.1911460 1.2028640 1.2450402 1.2638065 1.2999388 1.3236910 1.3610646 1.4317222 1.4494695 1.5195251 1.5562303 1.5933353 1.6475251 1.7034691 1.7615363 1.8158058 1.8179543 1.8320129 1.9133266 1.9317832 1.9336169 1.9680220 1.9863328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.33333 0.25000 158 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440421 -3.3435368 -3.3420027 -3.3415007 -3.3348037 -3.3343722 -1.9697178 -1.9696250 -1.9691671 -1.9691392 -1.9690958 -1.9690635 -1.9688797 -1.9688601 -1.9680015 -1.9679738 -1.7246952 -1.7163139 -0.8020124 -0.7692566 -0.5362645 -0.5314004 -0.5177749 -0.5170384 -0.4769995 -0.4134973 -0.2217297 -0.1733257 0.2748904 0.2780297 0.3127465 0.3145556 0.3173296 0.3279095 0.3429297 0.3602857 0.3664497 0.3826416 0.3918316 0.4252754 0.4310471 0.4817479 0.4969571 0.5003032 0.5037628 0.5203776 0.6367451 0.6462714 0.6709845 0.7020448 0.7970433 0.8229061 0.8284700 0.8323006 0.8404560 0.8500584 0.8520264 0.8547063 0.8579854 0.8596128 0.8671582 0.8717430 0.8774619 0.8815954 0.9065799 0.9170773 0.9286437 0.9356688 0.9448590 0.9873734 0.9999661 1.0395229 1.0474650 1.0932729 1.1128547 1.1505615 1.1866345 1.1972856 1.2445833 1.2608914 1.3034439 1.3338891 1.3660681 1.4375320 1.4629426 1.5332852 1.5598525 1.5950300 1.6535872 1.6981519 1.7598292 1.7909865 1.7988822 1.8393646 1.9000662 1.9164619 1.9292823 1.9574491 1.9830201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 990.620 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.33333 159 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440424 -3.3435371 -3.3420027 -3.3415006 -3.3348040 -3.3343725 -1.9697213 -1.9696260 -1.9691737 -1.9691475 -1.9691063 -1.9690651 -1.9688826 -1.9688612 -1.9680038 -1.9679900 -1.7246945 -1.7163148 -0.8020150 -0.7692650 -0.5362977 -0.5311196 -0.5179040 -0.5170394 -0.4771179 -0.4135553 -0.2213512 -0.1735967 0.2746298 0.2803966 0.3081114 0.3126196 0.3174189 0.3275745 0.3455434 0.3614736 0.3620558 0.3861532 0.3934669 0.4256759 0.4306315 0.4819143 0.4969247 0.5001836 0.5037777 0.5191845 0.6387207 0.6498981 0.6744214 0.7011034 0.7962699 0.8224643 0.8276925 0.8327460 0.8391047 0.8508284 0.8521595 0.8544432 0.8569954 0.8598797 0.8667648 0.8731144 0.8760417 0.8809004 0.9052354 0.9131551 0.9244102 0.9380331 0.9458489 0.9909265 0.9963618 1.0341142 1.0495191 1.0908085 1.1103293 1.1445097 1.1832150 1.2023509 1.2439141 1.2571196 1.3041990 1.3439933 1.3705653 1.4446265 1.4698404 1.5518269 1.5663769 1.6049287 1.6586347 1.6926890 1.7509812 1.7640934 1.7765449 1.8484363 1.8856057 1.9052698 1.9296214 1.9510685 1.9815227 1.9925352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1053.022 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.41667 160 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440424 -3.3435369 -3.3420031 -3.3415009 -3.3348036 -3.3343730 -1.9697223 -1.9696309 -1.9691689 -1.9691488 -1.9691059 -1.9690629 -1.9688825 -1.9688610 -1.9680059 -1.9679667 -1.7246939 -1.7163154 -0.8020152 -0.7692711 -0.5363195 -0.5309104 -0.5180037 -0.5170401 -0.4772040 -0.4135980 -0.2210711 -0.1737982 0.2742658 0.2831006 0.3032544 0.3119624 0.3174783 0.3276170 0.3487584 0.3574963 0.3622590 0.3889391 0.3942185 0.4260104 0.4302683 0.4820492 0.4968986 0.5000965 0.5037943 0.5182981 0.6402371 0.6529355 0.6766853 0.7004088 0.7957357 0.8219152 0.8275510 0.8331951 0.8382495 0.8519731 0.8527064 0.8540857 0.8557151 0.8601276 0.8666238 0.8737249 0.8747827 0.8812139 0.9048432 0.9095176 0.9212753 0.9407852 0.9464906 0.9916612 0.9949927 1.0294086 1.0539562 1.0885408 1.1080604 1.1378776 1.1795871 1.2109268 1.2438380 1.2539537 1.3034685 1.3500022 1.3733301 1.4539799 1.4693750 1.5586291 1.5821256 1.6227205 1.6645264 1.6911329 1.7222034 1.7346867 1.7751798 1.8559074 1.8755222 1.8974705 1.9312379 1.9495976 1.9810327 1.9848213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 947.768 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.210 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.33333 0.50000 161 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440425 -3.3435370 -3.3420025 -3.3415003 -3.3348034 -3.3343735 -1.9697174 -1.9696261 -1.9691601 -1.9691426 -1.9691072 -1.9690605 -1.9688791 -1.9688419 -1.9679992 -1.9679696 -1.7246937 -1.7163156 -0.8020152 -0.7692725 -0.5363265 -0.5308328 -0.5180412 -0.5170395 -0.4772350 -0.4136133 -0.2209678 -0.1738726 0.2741192 0.2844661 0.3011247 0.3117478 0.3174972 0.3276645 0.3513540 0.3545230 0.3624186 0.3900668 0.3943475 0.4261494 0.4301210 0.4821047 0.4968928 0.5000664 0.5038018 0.5179703 0.6408151 0.6541349 0.6774516 0.7001686 0.7955059 0.8217696 0.8276224 0.8335634 0.8381016 0.8525937 0.8535010 0.8537742 0.8545778 0.8601540 0.8666654 0.8733960 0.8750858 0.8820815 0.9052917 0.9074882 0.9202751 0.9419681 0.9467867 0.9915006 0.9948818 1.0278120 1.0558750 1.0875498 1.1071480 1.1353411 1.1782370 1.2146372 1.2439690 1.2526751 1.3028761 1.3518525 1.3742348 1.4609783 1.4655987 1.5598272 1.5891919 1.6372063 1.6656326 1.6984284 1.7070063 1.7121315 1.7772189 1.8573841 1.8739919 1.8937266 1.9319912 1.9500472 1.9781591 1.9882394 1.9954730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1201.245 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.37037 0.00000 162 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438469 -3.3433110 -3.3422323 -3.3416991 -3.3347590 -3.3344149 -1.9697055 -1.9696194 -1.9691870 -1.9691429 -1.9691047 -1.9690723 -1.9688727 -1.9688589 -1.9679983 -1.9679909 -1.7234587 -1.7168071 -0.8020594 -0.7771019 -0.5337986 -0.5314614 -0.5185435 -0.5182098 -0.4687550 -0.4176632 -0.2149456 -0.1746479 0.2696648 0.2738029 0.3190794 0.3196055 0.3237255 0.3331644 0.3465663 0.3578117 0.3734650 0.3772621 0.3828451 0.4233481 0.4381301 0.4779750 0.4913285 0.4938616 0.5017136 0.5179084 0.6393482 0.6402431 0.6602230 0.6958050 0.8000371 0.8217059 0.8277531 0.8299081 0.8456947 0.8480398 0.8528867 0.8557223 0.8588801 0.8596669 0.8660751 0.8705210 0.8781989 0.8847684 0.9086839 0.9174596 0.9269581 0.9309527 0.9590317 0.9657247 1.0197044 1.0308968 1.0842942 1.0945586 1.1025925 1.1600455 1.1865976 1.2155094 1.2386439 1.2731853 1.3216497 1.3296869 1.3443276 1.4009843 1.4296776 1.5361554 1.5580415 1.6093512 1.6520613 1.7094727 1.7688449 1.8048605 1.8378081 1.8511014 1.9370472 1.9402142 1.9501473 1.9691689 1.9834880 1.9872985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 995.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.08333 163 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438468 -3.3433112 -3.3422321 -3.3416989 -3.3347581 -3.3344155 -1.9697073 -1.9696156 -1.9691888 -1.9691466 -1.9690940 -1.9690637 -1.9688712 -1.9688558 -1.9679939 -1.9679857 -1.7234587 -1.7168071 -0.8020605 -0.7771041 -0.5338086 -0.5313922 -0.5185440 -0.5182189 -0.4687993 -0.4176916 -0.2148368 -0.1747081 0.2696073 0.2738425 0.3188092 0.3197191 0.3229157 0.3335450 0.3450772 0.3594652 0.3718299 0.3781042 0.3840931 0.4233549 0.4380583 0.4780216 0.4913213 0.4938295 0.5016860 0.5175957 0.6398792 0.6409472 0.6612116 0.6957336 0.7999592 0.8218682 0.8277093 0.8296777 0.8449737 0.8485471 0.8528513 0.8558072 0.8590980 0.8597072 0.8660018 0.8707971 0.8782474 0.8845580 0.9075143 0.9166400 0.9283061 0.9317165 0.9531086 0.9711024 1.0180519 1.0321701 1.0793334 1.0862662 1.1123981 1.1625126 1.1848229 1.2101478 1.2401555 1.2727948 1.3240497 1.3298644 1.3457420 1.4095932 1.4308549 1.5366237 1.5588627 1.6067161 1.6535962 1.7075451 1.7685897 1.8029603 1.8315174 1.8528596 1.9338777 1.9366763 1.9484949 1.9658899 1.9771126 1.9907088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2175.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 989.037 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.854 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.16667 164 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438470 -3.3433113 -3.3422322 -3.3416988 -3.3347579 -3.3344156 -1.9697087 -1.9696163 -1.9691844 -1.9691478 -1.9690905 -1.9690647 -1.9688703 -1.9688419 -1.9679833 -1.9679724 -1.7234583 -1.7168076 -0.8020635 -0.7771110 -0.5338319 -0.5312041 -0.5185461 -0.5182470 -0.4689199 -0.4177697 -0.2145374 -0.1748744 0.2694250 0.2739911 0.3181778 0.3199003 0.3207173 0.3343376 0.3429630 0.3622409 0.3684496 0.3802452 0.3865842 0.4233632 0.4378560 0.4781587 0.4912985 0.4937414 0.5016255 0.5167357 0.6413380 0.6429875 0.6639009 0.6955137 0.7995144 0.8223397 0.8274837 0.8291697 0.8433112 0.8494532 0.8527708 0.8557812 0.8597092 0.8597610 0.8658520 0.8716359 0.8782803 0.8839763 0.9050090 0.9147360 0.9315118 0.9325946 0.9462039 0.9770293 1.0133265 1.0358383 1.0637900 1.0854238 1.1187211 1.1654145 1.1829552 1.2029408 1.2391605 1.2715570 1.3284950 1.3342598 1.3500146 1.4279105 1.4361700 1.5389980 1.5614231 1.6014886 1.6558589 1.7019765 1.7682531 1.7972896 1.8145254 1.8574549 1.9201967 1.9283542 1.9457462 1.9578470 1.9737783 1.9951983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.37037 0.25000 165 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438474 -3.3433115 -3.3422320 -3.3416986 -3.3347578 -3.3344162 -1.9697068 -1.9696258 -1.9691849 -1.9691503 -1.9690937 -1.9690646 -1.9688736 -1.9688430 -1.9679954 -1.9679737 -1.7234579 -1.7168082 -0.8020674 -0.7771201 -0.5338590 -0.5309478 -0.5185486 -0.5182905 -0.4690848 -0.4178763 -0.2141235 -0.1751068 0.2691346 0.2742808 0.3172675 0.3176618 0.3202016 0.3348968 0.3424362 0.3642127 0.3647126 0.3831250 0.3891361 0.4233587 0.4375647 0.4783560 0.4912679 0.4936176 0.5015437 0.5155549 0.6433773 0.6459924 0.6675378 0.6951504 0.7987290 0.8228159 0.8270852 0.8288919 0.8414805 0.8502857 0.8527655 0.8554706 0.8592332 0.8601906 0.8652325 0.8724347 0.8778155 0.8830919 0.9025536 0.9124665 0.9300162 0.9361389 0.9431737 0.9806589 1.0070139 1.0409170 1.0504074 1.0849530 1.1190211 1.1586843 1.1859213 1.2037154 1.2354847 1.2695398 1.3293027 1.3444958 1.3569714 1.4375032 1.4541657 1.5457945 1.5652964 1.5989316 1.6562490 1.6936092 1.7667129 1.7839142 1.7952377 1.8628902 1.8985669 1.9237411 1.9421126 1.9491194 1.9741941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.37037 0.33333 166 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438475 -3.3433115 -3.3422316 -3.3416984 -3.3347577 -3.3344162 -1.9697069 -1.9696226 -1.9691741 -1.9691466 -1.9690965 -1.9690627 -1.9688724 -1.9688425 -1.9679937 -1.9679827 -1.7234572 -1.7168090 -0.8020709 -0.7771275 -0.5338821 -0.5306905 -0.5185500 -0.5183393 -0.4692489 -0.4179831 -0.2137035 -0.1753452 0.2688166 0.2746590 0.3143678 0.3166930 0.3204066 0.3350377 0.3436236 0.3607271 0.3656228 0.3858779 0.3913017 0.4233388 0.4372597 0.4785738 0.4912373 0.4934957 0.5014768 0.5143667 0.6455326 0.6492160 0.6711562 0.6947293 0.7978971 0.8231609 0.8264664 0.8292159 0.8398884 0.8508392 0.8530036 0.8551352 0.8587306 0.8603239 0.8646834 0.8736018 0.8767757 0.8826581 0.9007731 0.9103473 0.9257498 0.9404556 0.9434495 0.9823585 1.0012833 1.0378586 1.0488727 1.0842228 1.1162804 1.1488280 1.1863386 1.2122032 1.2330316 1.2672477 1.3291528 1.3528897 1.3638373 1.4461485 1.4689988 1.5574844 1.5699889 1.6037368 1.6562724 1.6850580 1.7524237 1.7568262 1.7935212 1.8635489 1.8865128 1.9168243 1.9378529 1.9465036 1.9779939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1001.037 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.37037 0.41667 167 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438476 -3.3433114 -3.3422316 -3.3416985 -3.3347576 -3.3344166 -1.9697088 -1.9696150 -1.9691667 -1.9691542 -1.9690995 -1.9690620 -1.9688757 -1.9688474 -1.9679966 -1.9679668 -1.7234568 -1.7168094 -0.8020740 -0.7771339 -0.5338969 -0.5305008 -0.5185506 -0.5183791 -0.4693691 -0.4180610 -0.2133923 -0.1755237 0.2685745 0.2749893 0.3120873 0.3161707 0.3205479 0.3350449 0.3455065 0.3574764 0.3662554 0.3877583 0.3927861 0.4233096 0.4370222 0.4787439 0.4912171 0.4934042 0.5014308 0.5134961 0.6472099 0.6516796 0.6737845 0.6943867 0.7973382 0.8232447 0.8258989 0.8296236 0.8388140 0.8515145 0.8533832 0.8548523 0.8580432 0.8603532 0.8644964 0.8740882 0.8755563 0.8828894 0.8999050 0.9085459 0.9225290 0.9434517 0.9443010 0.9830106 0.9976421 1.0312197 1.0535534 1.0833499 1.1133858 1.1415950 1.1860695 1.2178151 1.2342971 1.2653650 1.3284226 1.3589422 1.3667761 1.4553915 1.4747252 1.5646953 1.5775274 1.6174978 1.6577341 1.6816158 1.7233989 1.7342384 1.7992452 1.8586937 1.8854868 1.9081933 1.9394150 1.9474386 1.9803834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1060.279 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.37037 0.50000 168 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438475 -3.3433119 -3.3422316 -3.3416985 -3.3347574 -3.3344171 -1.9697095 -1.9696203 -1.9691582 -1.9691576 -1.9691093 -1.9690630 -1.9688760 -1.9688461 -1.9679955 -1.9679695 -1.7234566 -1.7168096 -0.8020747 -0.7771363 -0.5339020 -0.5304308 -0.5185507 -0.5183944 -0.4694136 -0.4180901 -0.2132775 -0.1755900 0.2684849 0.2751217 0.3112569 0.3159851 0.3205980 0.3350434 0.3465576 0.3559951 0.3664454 0.3884129 0.3933231 0.4232959 0.4369319 0.4788069 0.4912078 0.4933724 0.5014117 0.5131761 0.6478540 0.6526037 0.6747434 0.6942586 0.7970818 0.8232454 0.8257655 0.8297581 0.8383902 0.8516964 0.8536942 0.8545532 0.8573906 0.8602603 0.8643067 0.8743222 0.8751258 0.8829840 0.8998049 0.9076779 0.9213871 0.9446182 0.9446264 0.9831790 0.9964463 1.0287182 1.0554573 1.0828939 1.1121685 1.1390156 1.1859675 1.2189352 1.2360413 1.2645993 1.3279792 1.3617322 1.3667963 1.4599616 1.4752697 1.5664698 1.5806188 1.6296005 1.6567468 1.6830432 1.7133596 1.7172476 1.8023755 1.8567193 1.8849236 1.9052804 1.9407577 1.9490694 1.9781709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.00000 169 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436376 -3.3430785 -3.3424676 -3.3419114 -3.3347111 -3.3344613 -1.9696849 -1.9696258 -1.9691907 -1.9691627 -1.9690941 -1.9690784 -1.9688664 -1.9688319 -1.9679992 -1.9679800 -1.7222458 -1.7174234 -0.8014362 -0.7839117 -0.5314114 -0.5302513 -0.5202204 -0.5195336 -0.4606658 -0.4231796 -0.2072654 -0.1775261 0.2661820 0.2698119 0.3221040 0.3222045 0.3253272 0.3324586 0.3522010 0.3660392 0.3711471 0.3762566 0.3824676 0.4196867 0.4450543 0.4745072 0.4862494 0.4873608 0.5008881 0.5131008 0.6413778 0.6445569 0.6591022 0.6879191 0.8020840 0.8183250 0.8259877 0.8288552 0.8469869 0.8484172 0.8537380 0.8574310 0.8597743 0.8611368 0.8648922 0.8713361 0.8778787 0.8849900 0.9042015 0.9079299 0.9279058 0.9318404 0.9585749 0.9658391 1.0311228 1.0323138 1.0731046 1.0927691 1.1102457 1.1691184 1.1858886 1.2163488 1.2374294 1.2807575 1.3317428 1.3343612 1.3417919 1.3791703 1.4495325 1.5583685 1.5646707 1.6215088 1.6562459 1.6923172 1.7601378 1.8024288 1.8469082 1.8704240 1.8961903 1.9323935 1.9567748 1.9609473 1.9850915 1.9914656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.030 830.003 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.40741 0.08333 170 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436378 -3.3430788 -3.3424679 -3.3419113 -3.3347099 -3.3344623 -1.9696885 -1.9696287 -1.9691947 -1.9691626 -1.9690969 -1.9690763 -1.9688684 -1.9688324 -1.9679859 -1.9679805 -1.7222458 -1.7174234 -0.8014376 -0.7839152 -0.5314201 -0.5301885 -0.5202218 -0.5195262 -0.4607179 -0.4232176 -0.2071613 -0.1775639 0.2658766 0.2697503 0.3218045 0.3223837 0.3245729 0.3332287 0.3515528 0.3666193 0.3700346 0.3768402 0.3836156 0.4195890 0.4449874 0.4745545 0.4862445 0.4873295 0.5008439 0.5128275 0.6420251 0.6451646 0.6598827 0.6879881 0.8019216 0.8185872 0.8259014 0.8286055 0.8463437 0.8488566 0.8537758 0.8571359 0.8599192 0.8610963 0.8647630 0.8716319 0.8779784 0.8848170 0.9025747 0.9082018 0.9290377 0.9322725 0.9543902 0.9686829 1.0298934 1.0327304 1.0733169 1.0828936 1.1165817 1.1695258 1.1861542 1.2130407 1.2373164 1.2804628 1.3316072 1.3354621 1.3435070 1.3900963 1.4504279 1.5575622 1.5665027 1.6183128 1.6558733 1.6910848 1.7580726 1.8024545 1.8377741 1.8719791 1.8978012 1.9327291 1.9512840 1.9572340 1.9828629 1.9942417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.16667 171 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436375 -3.3430787 -3.3424683 -3.3419110 -3.3347098 -3.3344622 -1.9696936 -1.9696246 -1.9691931 -1.9691632 -1.9690907 -1.9690694 -1.9688663 -1.9688358 -1.9679861 -1.9679797 -1.7222455 -1.7174238 -0.8014422 -0.7839210 -0.5314397 -0.5300183 -0.5202236 -0.5195085 -0.4608584 -0.4233213 -0.2068744 -0.1776691 0.2651340 0.2694785 0.3212387 0.3223289 0.3232734 0.3349712 0.3501714 0.3667856 0.3685534 0.3782905 0.3862840 0.4193086 0.4448094 0.4746937 0.4862269 0.4872456 0.5007355 0.5120731 0.6438351 0.6468477 0.6620438 0.6881745 0.8016516 0.8193380 0.8258625 0.8279416 0.8447825 0.8495404 0.8537542 0.8567706 0.8601284 0.8612266 0.8643705 0.8723578 0.8779879 0.8847444 0.8994729 0.9082498 0.9313275 0.9336711 0.9484000 0.9714506 1.0236597 1.0372189 1.0658818 1.0754399 1.1220611 1.1661164 1.1885304 1.2110157 1.2343585 1.2797007 1.3317714 1.3376028 1.3531473 1.4134637 1.4532039 1.5575518 1.5706953 1.6113158 1.6536723 1.6868854 1.7519844 1.8038617 1.8173037 1.8744886 1.8932875 1.9289630 1.9430120 1.9595632 1.9796336 1.9971765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.40741 0.25000 172 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436378 -3.3430785 -3.3424681 -3.3419107 -3.3347100 -3.3344625 -1.9696902 -1.9696211 -1.9691824 -1.9691611 -1.9690921 -1.9690727 -1.9688641 -1.9688369 -1.9679894 -1.9679724 -1.7222453 -1.7174242 -0.8014476 -0.7839297 -0.5314592 -0.5297899 -0.5202260 -0.5194870 -0.4610515 -0.4234621 -0.2064779 -0.1778175 0.2642867 0.2689115 0.3203243 0.3212284 0.3232021 0.3370728 0.3488157 0.3640832 0.3694144 0.3800615 0.3894600 0.4188779 0.4445612 0.4748926 0.4862094 0.4871305 0.5005926 0.5110476 0.6463834 0.6491680 0.6650800 0.6883786 0.8012470 0.8205097 0.8259789 0.8270711 0.8430474 0.8498983 0.8536890 0.8564242 0.8603867 0.8616810 0.8632844 0.8730083 0.8777025 0.8846765 0.8965594 0.9079701 0.9307422 0.9372160 0.9448757 0.9723619 1.0155436 1.0430799 1.0515280 1.0763721 1.1223454 1.1575585 1.1902580 1.2179769 1.2295359 1.2786371 1.3335562 1.3407287 1.3660853 1.4385517 1.4581132 1.5619410 1.5752784 1.6057697 1.6494039 1.6794238 1.7423788 1.7880160 1.8122651 1.8647664 1.8855932 1.9276387 1.9404212 1.9590233 1.9840371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2141.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1142.116 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.03704 0.40741 0.33333 173 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436378 -3.3430783 -3.3424681 -3.3419107 -3.3347099 -3.3344624 -1.9696907 -1.9696141 -1.9691767 -1.9691600 -1.9690899 -1.9690732 -1.9688640 -1.9688386 -1.9679816 -1.9679689 -1.7222448 -1.7174247 -0.8014522 -0.7839379 -0.5314735 -0.5295627 -0.5202273 -0.5194693 -0.4612441 -0.4236039 -0.2060754 -0.1779718 0.2636030 0.2681488 0.3192341 0.3203417 0.3234361 0.3392490 0.3477478 0.3612653 0.3702135 0.3816186 0.3924304 0.4183732 0.4443093 0.4751064 0.4861872 0.4870151 0.5004617 0.5100230 0.6490886 0.6514744 0.6682331 0.6885157 0.8009786 0.8216058 0.8256852 0.8266762 0.8414334 0.8500902 0.8539601 0.8560866 0.8603777 0.8615897 0.8626841 0.8738641 0.8769474 0.8845743 0.8944141 0.9076494 0.9275771 0.9411805 0.9444994 0.9721535 1.0082072 1.0381667 1.0505420 1.0772996 1.1193341 1.1483772 1.1921107 1.2207641 1.2328567 1.2774377 1.3357224 1.3443958 1.3760096 1.4586411 1.4648436 1.5723695 1.5775677 1.6070506 1.6460172 1.6708455 1.7296274 1.7583236 1.8196479 1.8433882 1.8843857 1.9326910 1.9412113 1.9492939 1.9932807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1024.873 Mflops Seclr4(Backtransform (CPU)) : 0.040 608.890 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.40741 0.41667 174 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436375 -3.3430782 -3.3424676 -3.3419108 -3.3347095 -3.3344626 -1.9696910 -1.9696180 -1.9691674 -1.9691545 -1.9690903 -1.9690656 -1.9688603 -1.9688405 -1.9679900 -1.9679654 -1.7222444 -1.7174251 -0.8014568 -0.7839442 -0.5314819 -0.5293968 -0.5202285 -0.5194586 -0.4613853 -0.4237075 -0.2057770 -0.1780888 0.2632087 0.2674628 0.3185132 0.3197550 0.3236169 0.3411393 0.3469419 0.3591298 0.3706904 0.3826433 0.3945577 0.4179426 0.4441232 0.4752684 0.4861717 0.4869358 0.5003747 0.5092720 0.6512430 0.6530619 0.6706138 0.6885852 0.8009062 0.8224875 0.8248772 0.8267523 0.8401664 0.8503740 0.8540874 0.8559814 0.8605160 0.8611172 0.8625864 0.8745561 0.8761938 0.8846859 0.8933926 0.9071856 0.9246711 0.9440539 0.9449084 0.9717678 1.0036518 1.0298609 1.0552212 1.0776583 1.1159467 1.1418926 1.1946855 1.2167139 1.2419098 1.2763662 1.3368982 1.3478420 1.3807262 1.4699350 1.4717194 1.5757653 1.5856122 1.6157998 1.6452289 1.6669928 1.7135773 1.7319262 1.8141778 1.8399413 1.8823513 1.9362559 1.9406335 1.9466069 1.9973979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1201.355 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.03704 0.40741 0.50000 175 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436377 -3.3430788 -3.3424674 -3.3419109 -3.3347089 -3.3344633 -1.9696913 -1.9696236 -1.9691625 -1.9691518 -1.9691057 -1.9690650 -1.9688632 -1.9688414 -1.9679862 -1.9679655 -1.7222443 -1.7174252 -0.8014575 -0.7839469 -0.5314848 -0.5293359 -0.5202289 -0.5194555 -0.4614368 -0.4237464 -0.2056670 -0.1781323 0.2630906 0.2671813 0.3182831 0.3195357 0.3236820 0.3419957 0.3465564 0.3583080 0.3708456 0.3829966 0.3953333 0.4177654 0.4440533 0.4753305 0.4861653 0.4869030 0.5003428 0.5089957 0.6521345 0.6535650 0.6715097 0.6885881 0.8008634 0.8228646 0.8245365 0.8267822 0.8396159 0.8504846 0.8543606 0.8558706 0.8604042 0.8607000 0.8626045 0.8745998 0.8758334 0.8847027 0.8931277 0.9069317 0.9234870 0.9450912 0.9452409 0.9716006 1.0021943 1.0267384 1.0570315 1.0776662 1.1145068 1.1396163 1.1960388 1.2147632 1.2455900 1.2758897 1.3371697 1.3493268 1.3818274 1.4726523 1.4753877 1.5758026 1.5889785 1.6246652 1.6437402 1.6681530 1.7043739 1.7198700 1.8083268 1.8434150 1.8811280 1.9320110 1.9446812 1.9477935 1.9985142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1010.333 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.00000 176 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3434157 -3.3428410 -3.3427074 -3.3421346 -3.3346611 -3.3345097 -1.9696674 -1.9696085 -1.9691919 -1.9691759 -1.9690959 -1.9690734 -1.9688507 -1.9688450 -1.9679820 -1.9679695 -1.7210870 -1.7181648 -0.7999908 -0.7896033 -0.5291045 -0.5285351 -0.5220173 -0.5213342 -0.4525710 -0.4296735 -0.1997788 -0.1815327 0.2636956 0.2662160 0.3244261 0.3244878 0.3264673 0.3311902 0.3587645 0.3699489 0.3700316 0.3751150 0.3863046 0.4135464 0.4521795 0.4707830 0.4820098 0.4822274 0.5012338 0.5087614 0.6432961 0.6471166 0.6611161 0.6802368 0.8041668 0.8142587 0.8255018 0.8276274 0.8481206 0.8488046 0.8549558 0.8585162 0.8601100 0.8611907 0.8671440 0.8720656 0.8773476 0.8836955 0.9000852 0.9006911 0.9300148 0.9326408 0.9589466 0.9642922 1.0349521 1.0450066 1.0624928 1.0848866 1.1191760 1.1547835 1.2092495 1.2248508 1.2337659 1.2863833 1.3197669 1.3219659 1.3517128 1.3704189 1.4873932 1.5709668 1.5730831 1.6343376 1.6431539 1.6674002 1.7561243 1.8203727 1.8437910 1.8617363 1.8804218 1.9227218 1.9481027 1.9618164 1.9989312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1386.734 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.44444 0.08333 177 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434157 -3.3428413 -3.3427074 -3.3421346 -3.3346605 -3.3345106 -1.9696693 -1.9696118 -1.9691931 -1.9691744 -1.9690950 -1.9690773 -1.9688505 -1.9688444 -1.9679818 -1.9679750 -1.7210871 -1.7181648 -0.7999923 -0.7896054 -0.5291116 -0.5284808 -0.5220174 -0.5213132 -0.4526256 -0.4297190 -0.1996917 -0.1815397 0.2632914 0.2659884 0.3240120 0.3246407 0.3260751 0.3319004 0.3588481 0.3686933 0.3708854 0.3755543 0.3868944 0.4133677 0.4521254 0.4708069 0.4819888 0.4822301 0.5011657 0.5085468 0.6438765 0.6477559 0.6616870 0.6804482 0.8041884 0.8145440 0.8254921 0.8274751 0.8475313 0.8490956 0.8550337 0.8582737 0.8602272 0.8612489 0.8668497 0.8722842 0.8773909 0.8835535 0.8982298 0.9018092 0.9308280 0.9331251 0.9560613 0.9652289 1.0367057 1.0422279 1.0630644 1.0779112 1.1224578 1.1550777 1.2071116 1.2248072 1.2330180 1.2862277 1.3185760 1.3237858 1.3549997 1.3809063 1.4878330 1.5691305 1.5760920 1.6307887 1.6427776 1.6658695 1.7518281 1.8215571 1.8325823 1.8649006 1.8820666 1.9250334 1.9459494 1.9575847 1.9970606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2169.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 971.335 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.926 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.16667 178 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434155 -3.3428414 -3.3427076 -3.3421342 -3.3346603 -3.3345102 -1.9696722 -1.9696137 -1.9691866 -1.9691638 -1.9690847 -1.9690673 -1.9688570 -1.9688387 -1.9679787 -1.9679748 -1.7210869 -1.7181650 -0.7999974 -0.7896109 -0.5291252 -0.5283351 -0.5220183 -0.5212580 -0.4527739 -0.4298416 -0.1994523 -0.1815596 0.2622842 0.2652763 0.3234447 0.3240638 0.3259786 0.3333714 0.3590907 0.3669841 0.3715519 0.3766182 0.3885356 0.4128506 0.4519763 0.4708808 0.4819388 0.4822383 0.5009948 0.5079636 0.6454994 0.6494975 0.6632870 0.6810308 0.8043244 0.8154380 0.8254240 0.8270126 0.8463653 0.8493929 0.8551688 0.8578941 0.8603720 0.8611076 0.8665193 0.8730452 0.8776651 0.8837585 0.8956687 0.9025933 0.9325001 0.9347371 0.9512939 0.9653519 1.0346279 1.0413487 1.0627175 1.0661206 1.1261507 1.1539395 1.2022869 1.2271926 1.2313554 1.2859676 1.3186731 1.3269748 1.3662866 1.4029928 1.4895818 1.5685021 1.5813448 1.6226103 1.6409369 1.6613859 1.7399845 1.8074724 1.8305516 1.8662481 1.8762899 1.9283960 1.9480135 1.9526129 1.9978095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1414.770 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.03704 0.44444 0.25000 179 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434153 -3.3428415 -3.3427076 -3.3421339 -3.3346604 -3.3345105 -1.9696712 -1.9696179 -1.9691770 -1.9691661 -1.9690857 -1.9690697 -1.9688549 -1.9688363 -1.9679855 -1.9679672 -1.7210869 -1.7181653 -0.8000042 -0.7896193 -0.5291359 -0.5281429 -0.5220183 -0.5211849 -0.4529783 -0.4300098 -0.1991218 -0.1815904 0.2610784 0.2641435 0.3227158 0.3233479 0.3262891 0.3349575 0.3594430 0.3650893 0.3720624 0.3778522 0.3908687 0.4120418 0.4517719 0.4709883 0.4818812 0.4822421 0.5007651 0.5071665 0.6477681 0.6518642 0.6655523 0.6817922 0.8045188 0.8168387 0.8254390 0.8262093 0.8449095 0.8492551 0.8549667 0.8574996 0.8603369 0.8609846 0.8658259 0.8734826 0.8775888 0.8839708 0.8932622 0.9030127 0.9327407 0.9376402 0.9477623 0.9642103 1.0247116 1.0457993 1.0502311 1.0680819 1.1258435 1.1491784 1.1994132 1.2241643 1.2386091 1.2858459 1.3214532 1.3306591 1.3803359 1.4262845 1.4937688 1.5724267 1.5878385 1.6143140 1.6373544 1.6551032 1.7235705 1.7814305 1.8401602 1.8550236 1.8644638 1.9333281 1.9486940 1.9598687 1.9975149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 991 2 allocate phsc 0.0 MB dimensions 991 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4055.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2162.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 998.197 Mflops Seclr4(Backtransform (CPU)) : 0.050 481.220 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.33333 180 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434154 -3.3428415 -3.3427074 -3.3421342 -3.3346604 -3.3345104 -1.9696722 -1.9696173 -1.9691676 -1.9691631 -1.9690829 -1.9690729 -1.9688530 -1.9688383 -1.9679751 -1.9679675 -1.7210866 -1.7181657 -0.8000104 -0.7896277 -0.5291423 -0.5279535 -0.5220165 -0.5211141 -0.4531828 -0.4301783 -0.1987870 -0.1816255 0.2600425 0.2628568 0.3221374 0.3228065 0.3266084 0.3363835 0.3598106 0.3633238 0.3724296 0.3789015 0.3933630 0.4110625 0.4515663 0.4710993 0.4818327 0.4822408 0.5005453 0.5063744 0.6501334 0.6541986 0.6679398 0.6825060 0.8050309 0.8183378 0.8252907 0.8255034 0.8434943 0.8490045 0.8549760 0.8571564 0.8601476 0.8608383 0.8652946 0.8741673 0.8770638 0.8841024 0.8916518 0.9032943 0.9309341 0.9407127 0.9468834 0.9628383 1.0156866 1.0352302 1.0540081 1.0705457 1.1224872 1.1426467 1.2001473 1.2194513 1.2491639 1.2857157 1.3257700 1.3340479 1.3910355 1.4439391 1.5011458 1.5833336 1.5911210 1.6129440 1.6333391 1.6494050 1.7061497 1.7531753 1.8253297 1.8541052 1.8598563 1.9399349 1.9507936 1.9653060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2205.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 951.274 Mflops Seclr4(Backtransform (CPU)) : 0.040 600.311 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.44444 0.41667 181 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434156 -3.3428415 -3.3427073 -3.3421342 -3.3346599 -3.3345102 -1.9696711 -1.9696204 -1.9691657 -1.9691521 -1.9690823 -1.9690689 -1.9688528 -1.9688412 -1.9679717 -1.9679591 -1.7210864 -1.7181659 -0.8000149 -0.7896337 -0.5291449 -0.5278154 -0.5220150 -0.5210635 -0.4533322 -0.4303017 -0.1985389 -0.1816538 0.2594049 0.2618054 0.3219139 0.3223602 0.3268292 0.3374058 0.3600833 0.3620447 0.3726538 0.3795788 0.3953521 0.4101717 0.4514151 0.4711806 0.4818063 0.4822375 0.5003940 0.5057955 0.6519423 0.6558561 0.6697806 0.6829775 0.8055610 0.8195433 0.8245614 0.8254354 0.8424387 0.8489241 0.8551266 0.8569242 0.8600531 0.8606160 0.8649961 0.8742094 0.8766909 0.8842048 0.8909440 0.9033936 0.9287738 0.9428547 0.9472986 0.9620876 1.0098499 1.0263050 1.0582539 1.0721029 1.1188488 1.1375149 1.2029745 1.2150847 1.2577558 1.2854142 1.3295788 1.3364746 1.3962919 1.4533921 1.5089522 1.5883865 1.5997936 1.6184512 1.6309063 1.6483807 1.6906113 1.7267636 1.8032063 1.8497262 1.8698533 1.9436811 1.9535419 1.9658826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 988 2 allocate phsc 0.0 MB dimensions 988 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5357.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2242.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1045.453 Mflops Seclr4(Backtransform (CPU)) : 0.060 398.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.44444 0.50000 182 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3434158 -3.3428410 -3.3427070 -3.3421340 -3.3346592 -3.3345105 -1.9696722 -1.9696203 -1.9691683 -1.9691428 -1.9690793 -1.9690658 -1.9688469 -1.9688461 -1.9679804 -1.9679545 -1.7210863 -1.7181660 -0.8000167 -0.7896365 -0.5291459 -0.5277652 -0.5220140 -0.5210456 -0.4533870 -0.4303471 -0.1984475 -0.1816648 0.2592054 0.2613886 0.3219586 0.3220962 0.3269080 0.3377848 0.3601842 0.3615715 0.3727303 0.3798101 0.3961342 0.4097866 0.4513601 0.4712115 0.4817997 0.4822355 0.5003400 0.5055820 0.6526275 0.6564498 0.6704794 0.6831481 0.8058484 0.8200301 0.8242244 0.8254314 0.8419835 0.8489191 0.8551863 0.8568600 0.8598924 0.8605455 0.8649445 0.8740817 0.8766466 0.8843959 0.8908108 0.9034491 0.9278195 0.9435510 0.9476233 0.9619179 1.0079524 1.0230078 1.0598124 1.0725819 1.1173481 1.1356324 1.2049811 1.2126935 1.2611078 1.2852116 1.3310374 1.3374306 1.3976310 1.4561443 1.5122623 1.5872067 1.6077286 1.6226968 1.6291604 1.6510416 1.6831940 1.7139903 1.7943130 1.8475067 1.8748528 1.9438263 1.9547238 1.9664476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1020.868 Mflops Seclr4(Backtransform (CPU)) : 0.070 357.857 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.03704 0.48148 0.00000 183 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431847 -3.3429482 -3.3426030 -3.3423661 -3.3346110 -3.3345594 -1.9696563 -1.9696407 -1.9691909 -1.9691873 -1.9690909 -1.9690879 -1.9688567 -1.9688475 -1.9679904 -1.9679676 -1.7200080 -1.7190293 -0.7975975 -0.7941562 -0.5270829 -0.5267920 -0.5236463 -0.5232496 -0.4445916 -0.4368915 -0.1928180 -0.1866666 0.2628239 0.2637279 0.3257892 0.3259226 0.3276698 0.3294825 0.3651245 0.3691325 0.3699879 0.3721698 0.3954624 0.4052065 0.4592353 0.4657132 0.4793664 0.4797155 0.5026964 0.5052290 0.6453119 0.6468619 0.6662739 0.6729200 0.8067752 0.8100948 0.8257807 0.8265781 0.8486714 0.8488513 0.8562471 0.8580933 0.8598666 0.8602761 0.8709932 0.8726797 0.8769419 0.8796069 0.8973501 0.8981033 0.9315504 0.9322838 0.9602140 0.9621350 1.0414805 1.0492584 1.0614719 1.0735422 1.1294554 1.1412966 1.2210669 1.2281457 1.2492801 1.2770386 1.3075129 1.3129569 1.3604050 1.3665007 1.5310484 1.5640661 1.5853805 1.6086210 1.6466297 1.6568022 1.7705200 1.8020617 1.8451646 1.8679719 1.8781702 1.8978958 1.9629552 1.9719156 1.9819862 1.9858559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1835.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1016.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.03704 0.48148 0.08333 184 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3431847 -3.3429476 -3.3426030 -3.3423658 -3.3346102 -3.3345602 -1.9696540 -1.9696389 -1.9691915 -1.9691853 -1.9690838 -1.9690797 -1.9688534 -1.9688347 -1.9679795 -1.9679744 -1.7200081 -1.7190291 -0.7975994 -0.7941584 -0.5270826 -0.5267555 -0.5236401 -0.5232208 -0.4446448 -0.4369414 -0.1927576 -0.1866388 0.2624107 0.2633749 0.3253544 0.3256301 0.3279549 0.3300443 0.3654823 0.3686761 0.3703384 0.3726925 0.3954732 0.4050302 0.4591978 0.4657001 0.4793710 0.4797281 0.5025933 0.5050788 0.6458612 0.6474512 0.6667264 0.6732669 0.8069819 0.8104016 0.8257248 0.8264730 0.8484522 0.8489830 0.8562848 0.8579408 0.8599753 0.8605907 0.8708210 0.8727126 0.8771432 0.8796831 0.8968060 0.8982848 0.9322746 0.9329437 0.9584943 0.9616190 1.0431348 1.0497927 1.0583673 1.0684779 1.1310651 1.1420590 1.2182331 1.2259974 1.2507724 1.2773574 1.3081160 1.3139206 1.3656744 1.3742692 1.5314246 1.5644026 1.5860957 1.6089026 1.6434229 1.6540591 1.7652098 1.7955803 1.8484941 1.8682616 1.8776799 1.8965701 1.9630880 1.9707312 1.9823776 1.9943256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.16667 185 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3431843 -3.3429475 -3.3426029 -3.3423659 -3.3346104 -3.3345603 -1.9696520 -1.9696372 -1.9691884 -1.9691807 -1.9690863 -1.9690818 -1.9688526 -1.9688361 -1.9679796 -1.9679728 -1.7200080 -1.7190292 -0.7976043 -0.7941637 -0.5270781 -0.5266588 -0.5236214 -0.5231450 -0.4447913 -0.4370785 -0.1925922 -0.1865641 0.2613272 0.2623858 0.3247013 0.3248974 0.3286141 0.3311231 0.3663009 0.3680773 0.3707485 0.3741112 0.3955271 0.4045113 0.4590903 0.4656675 0.4793845 0.4797516 0.5023204 0.5046644 0.6473948 0.6490666 0.6679577 0.6741936 0.8074922 0.8112387 0.8255698 0.8261061 0.8476305 0.8486720 0.8563684 0.8577342 0.8598798 0.8605288 0.8704370 0.8728639 0.8772919 0.8798402 0.8958202 0.8983844 0.9338020 0.9346244 0.9549331 0.9596543 1.0449538 1.0470049 1.0561046 1.0576401 1.1328396 1.1423025 1.2127669 1.2214870 1.2550904 1.2789110 1.3101714 1.3164687 1.3795358 1.3919620 1.5333236 1.5664173 1.5883392 1.6096198 1.6352199 1.6466641 1.7510587 1.7792622 1.8560005 1.8649431 1.8727775 1.8977602 1.9596265 1.9681205 1.9935429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2182.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1047.582 Mflops Seclr4(Backtransform (CPU)) : 0.050 484.138 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.25000 186 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3431840 -3.3429475 -3.3426030 -3.3423661 -3.3346103 -3.3345599 -1.9696543 -1.9696366 -1.9691740 -1.9691655 -1.9690832 -1.9690803 -1.9688526 -1.9688402 -1.9679862 -1.9679636 -1.7200082 -1.7190293 -0.7976122 -0.7941713 -0.5270693 -0.5265338 -0.5235917 -0.5230417 -0.4449924 -0.4372662 -0.1923648 -0.1864630 0.2599342 0.2609994 0.3240841 0.3242952 0.3292903 0.3322088 0.3664788 0.3683114 0.3711757 0.3759435 0.3957040 0.4037017 0.4589416 0.4656225 0.4794069 0.4797849 0.5019535 0.5041059 0.6495250 0.6512818 0.6696842 0.6754606 0.8083891 0.8125882 0.8252926 0.8255884 0.8465637 0.8480133 0.8562834 0.8574578 0.8596591 0.8600728 0.8700153 0.8730758 0.8776166 0.8800936 0.8948979 0.8984534 0.9350222 0.9368455 0.9516711 0.9571563 1.0337465 1.0416702 1.0539241 1.0604543 1.1314683 1.1395735 1.2091803 1.2176715 1.2616760 1.2817485 1.3137249 1.3199679 1.3954931 1.4111473 1.5385537 1.5726321 1.5924556 1.6104844 1.6251364 1.6369057 1.7319558 1.7580385 1.8478173 1.8524991 1.8762529 1.9080592 1.9580700 1.9671116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2156.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1043.332 Mflops Seclr4(Backtransform (CPU)) : 0.040 600.311 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.33333 187 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3431840 -3.3429472 -3.3426028 -3.3423659 -3.3346100 -3.3345598 -1.9696531 -1.9696396 -1.9691611 -1.9691564 -1.9690797 -1.9690752 -1.9688492 -1.9688378 -1.9679686 -1.9679662 -1.7200081 -1.7190296 -0.7976191 -0.7941798 -0.5270580 -0.5264138 -0.5235577 -0.5229396 -0.4451937 -0.4374549 -0.1921359 -0.1863634 0.2586301 0.2595794 0.3236599 0.3238837 0.3298405 0.3331074 0.3659265 0.3690650 0.3718086 0.3776330 0.3960849 0.4027091 0.4587964 0.4655789 0.4794383 0.4798176 0.5015955 0.5035488 0.6517073 0.6535134 0.6714519 0.6767145 0.8096221 0.8141374 0.8249347 0.8250378 0.8455733 0.8475125 0.8561720 0.8571957 0.8594353 0.8598350 0.8695911 0.8729715 0.8778160 0.8802931 0.8943439 0.8985023 0.9349329 0.9386001 0.9503040 0.9554730 1.0231036 1.0298892 1.0586877 1.0642585 1.1275647 1.1347396 1.2085251 1.2152720 1.2690491 1.2848107 1.3181730 1.3235896 1.4075700 1.4255860 1.5476209 1.5853152 1.5983413 1.6115569 1.6171349 1.6276013 1.7113001 1.7345144 1.8255677 1.8354996 1.8905217 1.9208961 1.9597209 1.9691825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1034.986 Mflops Seclr4(Backtransform (CPU)) : 0.040 600.311 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.41667 188 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3431843 -3.3429473 -3.3426022 -3.3423660 -3.3346099 -3.3345599 -1.9696564 -1.9696378 -1.9691654 -1.9691565 -1.9690762 -1.9690746 -1.9688402 -1.9688370 -1.9679684 -1.9679654 -1.7200080 -1.7190297 -0.7976244 -0.7941857 -0.5270491 -0.5263283 -0.5235299 -0.5228646 -0.4453420 -0.4375931 -0.1919671 -0.1862917 0.2577376 0.2585117 0.3234675 0.3236125 0.3301952 0.3337040 0.3654518 0.3694510 0.3724999 0.3787689 0.3966109 0.4017619 0.4586904 0.4655490 0.4794661 0.4798385 0.5013374 0.5031395 0.6533478 0.6551547 0.6727800 0.6776185 0.8106014 0.8153801 0.8243590 0.8247646 0.8447040 0.8469483 0.8562009 0.8569109 0.8594803 0.8596070 0.8690129 0.8725325 0.8778977 0.8803685 0.8941210 0.8985752 0.9339279 0.9391520 0.9504576 0.9550770 1.0158725 1.0214582 1.0621958 1.0668762 1.1237407 1.1305075 1.2095554 1.2135121 1.2749621 1.2869465 1.3221139 1.3263161 1.4137070 1.4332155 1.5564981 1.6006028 1.6019927 1.6129354 1.6181107 1.6224424 1.6921256 1.7115108 1.8064160 1.8224218 1.9028061 1.9303002 1.9620967 1.9715393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1062.417 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.088 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.03704 0.48148 0.50000 189 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3431846 -3.3429479 -3.3426022 -3.3423661 -3.3346107 -3.3345601 -1.9696588 -1.9696409 -1.9691819 -1.9691620 -1.9690826 -1.9690804 -1.9688412 -1.9688401 -1.9679815 -1.9679701 -1.7200081 -1.7190298 -0.7976276 -0.7941884 -0.5270458 -0.5262981 -0.5235194 -0.5228376 -0.4453966 -0.4376442 -0.1919053 -0.1862657 0.2574287 0.2581091 0.3234526 0.3234744 0.3303175 0.3339134 0.3652733 0.3695475 0.3727983 0.3791599 0.3968978 0.4013230 0.4586484 0.4655328 0.4794756 0.4798475 0.5012421 0.5029897 0.6539468 0.6557414 0.6732682 0.6779396 0.8109180 0.8158299 0.8240457 0.8245329 0.8441986 0.8465307 0.8560020 0.8567705 0.8593040 0.8595050 0.8686649 0.8720747 0.8779469 0.8804227 0.8939999 0.8985367 0.9332607 0.9390956 0.9506554 0.9550944 1.0132609 1.0183513 1.0634272 1.0677487 1.1221945 1.1288689 1.2105251 1.2124346 1.2772603 1.2876476 1.3237351 1.3273233 1.4153561 1.4353852 1.5599591 1.6002188 1.6079138 1.6140932 1.6228244 1.6238179 1.6827290 1.6996431 1.7989174 1.8175653 1.9077652 1.9335452 1.9631143 1.9725060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2127.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1226.603 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.781 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.07407 0.00000 190 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448346 -3.3445681 -3.3409466 -3.3406824 -3.3350090 -3.3341828 -1.9698538 -1.9696743 -1.9691110 -1.9691019 -1.9690649 -1.9690386 -1.9689261 -1.9689037 -1.9680466 -1.9680189 -1.7310093 -1.7151965 -0.7959627 -0.7092134 -0.5493797 -0.5312277 -0.5163927 -0.5159386 -0.5123179 -0.4192859 -0.2518374 -0.1726172 0.2526548 0.2818007 0.2884580 0.3038267 0.3052553 0.3391724 0.3413793 0.3486134 0.3972359 0.4017966 0.4070997 0.4103045 0.4163272 0.4931300 0.5267615 0.5316313 0.5399773 0.5445290 0.5853951 0.6819195 0.7196461 0.7325285 0.7711262 0.8117330 0.8360696 0.8362370 0.8456906 0.8489169 0.8489788 0.8563666 0.8574345 0.8610053 0.8630855 0.8667629 0.8752720 0.8766823 0.8771407 0.8815392 0.9175955 0.9436211 0.9654234 0.9962772 1.0072926 1.0443978 1.0645192 1.0672137 1.1086318 1.1088750 1.1095388 1.2155409 1.2334727 1.2566710 1.2649192 1.3700553 1.3909158 1.4515205 1.4684860 1.5112767 1.5523414 1.5586749 1.5775009 1.6000029 1.6767805 1.7042616 1.7580972 1.7633355 1.8916679 1.8954535 1.9179377 1.9462301 1.9490188 1.9710803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2146.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 967.419 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.08333 191 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448346 -3.3445677 -3.3409466 -3.3406833 -3.3350079 -3.3341827 -1.9698562 -1.9696809 -1.9691209 -1.9691137 -1.9690563 -1.9690515 -1.9689368 -1.9689066 -1.9680408 -1.9680060 -1.7310089 -1.7151968 -0.7959544 -0.7092161 -0.5494099 -0.5312278 -0.5166154 -0.5158033 -0.5123186 -0.4190382 -0.2521100 -0.1724485 0.2497503 0.2847891 0.2883966 0.3035165 0.3050012 0.3392945 0.3422730 0.3493018 0.3969139 0.3997848 0.4036233 0.4137355 0.4178283 0.4933244 0.5267552 0.5324000 0.5399985 0.5447223 0.5854433 0.6791587 0.7182051 0.7335194 0.7721187 0.8111131 0.8352120 0.8373914 0.8447648 0.8495220 0.8496853 0.8564465 0.8566273 0.8618870 0.8633121 0.8667369 0.8754199 0.8771353 0.8775392 0.8811317 0.9164333 0.9438107 0.9651018 0.9976864 1.0033371 1.0478831 1.0595319 1.0681008 1.1096746 1.1097667 1.1114754 1.2096236 1.2371414 1.2550375 1.2622500 1.3698403 1.3954837 1.4465514 1.4696790 1.5195547 1.5507392 1.5644204 1.5778715 1.6014209 1.6764426 1.7014862 1.7580908 1.7630866 1.8831296 1.8890940 1.9118806 1.9498094 1.9502246 1.9769627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2108.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 991.237 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.171 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.16667 192 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448351 -3.3445679 -3.3409463 -3.3406831 -3.3350073 -3.3341834 -1.9698553 -1.9696925 -1.9691318 -1.9691285 -1.9690534 -1.9690473 -1.9689254 -1.9688977 -1.9680458 -1.9680072 -1.7310081 -1.7151978 -0.7959391 -0.7092200 -0.5494931 -0.5312273 -0.5170297 -0.5156277 -0.5123196 -0.4183625 -0.2528527 -0.1719918 0.2436106 0.2882278 0.2911207 0.3027098 0.3043780 0.3394766 0.3447879 0.3512975 0.3951571 0.3952573 0.4002370 0.4178455 0.4208793 0.4938574 0.5267484 0.5345648 0.5400572 0.5452609 0.5855768 0.6723112 0.7145302 0.7352605 0.7746334 0.8093774 0.8347636 0.8390091 0.8441910 0.8510309 0.8512075 0.8565379 0.8568811 0.8627361 0.8637050 0.8671355 0.8755211 0.8777686 0.8799955 0.8806345 0.9134633 0.9445041 0.9645107 0.9949004 1.0015566 1.0504396 1.0542169 1.0662638 1.1119884 1.1151420 1.1157745 1.1988454 1.2405008 1.2500883 1.2548628 1.3691989 1.4088763 1.4397519 1.4730323 1.5333625 1.5496190 1.5793679 1.5794467 1.6068769 1.6747572 1.6936843 1.7581468 1.7605348 1.8629553 1.8735120 1.9023214 1.9504257 1.9550415 1.9867773 1.9992890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1018 2 allocate phsc 0.0 MB dimensions 1018 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2153.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1026.742 Mflops Seclr4(Backtransform (CPU)) : 0.030 872.239 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.25000 193 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448353 -3.3445677 -3.3409470 -3.3406836 -3.3350078 -3.3341852 -1.9698871 -1.9696864 -1.9691491 -1.9691225 -1.9690639 -1.9690622 -1.9689268 -1.9689043 -1.9680818 -1.9680162 -1.7310071 -1.7151994 -0.7959202 -0.7092192 -0.5496098 -0.5312262 -0.5174747 -0.5155028 -0.5123210 -0.4174406 -0.2538627 -0.1713772 0.2372533 0.2879894 0.2975425 0.3017018 0.3038577 0.3394722 0.3485102 0.3542565 0.3898173 0.3913382 0.3991164 0.4212371 0.4239273 0.4945953 0.5267256 0.5377346 0.5401362 0.5460162 0.5857626 0.6639760 0.7099439 0.7359882 0.7776787 0.8067358 0.8343302 0.8396448 0.8460317 0.8522700 0.8524755 0.8564197 0.8574371 0.8632944 0.8635847 0.8677943 0.8752282 0.8786426 0.8797233 0.8836330 0.9093096 0.9462492 0.9645141 0.9857012 1.0064169 1.0402932 1.0587817 1.0617915 1.1152208 1.1201255 1.1269719 1.1875737 1.2395563 1.2396391 1.2467197 1.3681341 1.4231287 1.4448680 1.4773691 1.5402272 1.5527919 1.5824351 1.5952296 1.6224694 1.6702884 1.6821383 1.7506755 1.7585410 1.8314615 1.8674061 1.8974982 1.9503841 1.9531238 1.9905053 1.9979477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1185.053 Mflops Seclr4(Backtransform (CPU)) : 0.030 868.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.07407 0.33333 194 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448346 -3.3445679 -3.3409470 -3.3406834 -3.3350077 -3.3341855 -1.9698872 -1.9696852 -1.9691488 -1.9691344 -1.9690630 -1.9690496 -1.9689270 -1.9689000 -1.9680842 -1.9680298 -1.7310058 -1.7152009 -0.7958995 -0.7092183 -0.5497257 -0.5312255 -0.5178655 -0.5154247 -0.5123218 -0.4165167 -0.2548674 -0.1707726 0.2320828 0.2877635 0.3007810 0.3009906 0.3053200 0.3392350 0.3528651 0.3574459 0.3842738 0.3874086 0.3988337 0.4237157 0.4263597 0.4953457 0.5267140 0.5402244 0.5412216 0.5467937 0.5859591 0.6562664 0.7057615 0.7354448 0.7804135 0.8046461 0.8342061 0.8395127 0.8498837 0.8536138 0.8538074 0.8565857 0.8581303 0.8632019 0.8640287 0.8695401 0.8750310 0.8786244 0.8799586 0.8872941 0.9047117 0.9485764 0.9657673 0.9777660 1.0111603 1.0313266 1.0559978 1.0611426 1.1186721 1.1246815 1.1434082 1.1775717 1.2233965 1.2362783 1.2404022 1.3668583 1.4256107 1.4710981 1.4815258 1.5413664 1.5594391 1.5873308 1.6034227 1.6475256 1.6631782 1.6692287 1.7308870 1.7592861 1.8038057 1.8701909 1.8993985 1.9475690 1.9500698 1.9856118 1.9923019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2066.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1035.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.171 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.07407 0.41667 195 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448338 -3.3445683 -3.3409460 -3.3406829 -3.3350076 -3.3341855 -1.9698747 -1.9696736 -1.9691366 -1.9691360 -1.9690642 -1.9690300 -1.9689125 -1.9688974 -1.9680841 -1.9680293 -1.7310046 -1.7152019 -0.7958838 -0.7092168 -0.5498106 -0.5312233 -0.5181322 -0.5153814 -0.5123218 -0.4158392 -0.2556000 -0.1703360 0.2287633 0.2876018 0.3001522 0.3011369 0.3084554 0.3389143 0.3569404 0.3599639 0.3795122 0.3845500 0.3987465 0.4252142 0.4279110 0.4959073 0.5267123 0.5402876 0.5440444 0.5473522 0.5861050 0.6508222 0.7028825 0.7344542 0.7822916 0.8034982 0.8341167 0.8393651 0.8527852 0.8546925 0.8555709 0.8570616 0.8583156 0.8625567 0.8648454 0.8718272 0.8751180 0.8774047 0.8814032 0.8901264 0.9005528 0.9510313 0.9678290 0.9722394 1.0146939 1.0251582 1.0508356 1.0620967 1.1213774 1.1280283 1.1628804 1.1705072 1.2043183 1.2330734 1.2359374 1.3658223 1.4260500 1.4844073 1.4988052 1.5442139 1.5626527 1.5926907 1.6086392 1.6556733 1.6585391 1.6620084 1.7155884 1.7601600 1.7840816 1.8779541 1.9055116 1.9427589 1.9492654 1.9767043 1.9820258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1051.401 Mflops Seclr4(Backtransform (CPU)) : 0.050 521.289 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.07407 0.50000 196 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448340 -3.3445685 -3.3409465 -3.3406826 -3.3350079 -3.3341861 -1.9698732 -1.9696738 -1.9691551 -1.9691424 -1.9690791 -1.9690301 -1.9689245 -1.9689007 -1.9680834 -1.9680667 -1.7310044 -1.7152024 -0.7958795 -0.7092168 -0.5498422 -0.5312231 -0.5182277 -0.5153691 -0.5123214 -0.4155918 -0.2558678 -0.1701776 0.2276218 0.2875417 0.2999286 0.3010363 0.3097191 0.3387575 0.3588515 0.3609357 0.3773802 0.3834791 0.3987230 0.4257078 0.4284340 0.4961105 0.5267116 0.5403134 0.5451610 0.5475218 0.5861600 0.6488335 0.7018494 0.7339760 0.7829538 0.8028171 0.8340006 0.8391606 0.8532173 0.8549167 0.8563170 0.8577706 0.8581950 0.8618950 0.8650639 0.8730920 0.8749837 0.8762963 0.8813861 0.8913787 0.8984559 0.9522172 0.9689165 0.9697022 1.0160142 1.0228892 1.0486393 1.0622574 1.1224229 1.1292592 1.1679032 1.1821961 1.1851225 1.2317823 1.2342585 1.3653427 1.4262319 1.4854214 1.5104840 1.5498748 1.5601302 1.5952134 1.6110181 1.6521652 1.6553181 1.6589264 1.7163562 1.7604758 1.7751790 1.8823933 1.9093313 1.9409244 1.9484846 1.9721467 1.9761061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2140.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1245.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.301 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.11111 0.00000 197 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448336 -3.3444382 -3.3410782 -3.3406876 -3.3349935 -3.3341959 -1.9698493 -1.9696809 -1.9691119 -1.9691080 -1.9690636 -1.9690535 -1.9689242 -1.9689041 -1.9680313 -1.9680054 -1.7304957 -1.7152092 -0.7966930 -0.7159193 -0.5503493 -0.5246688 -0.5188290 -0.5147282 -0.5130251 -0.4159913 -0.2501937 -0.1723241 0.2562008 0.2810678 0.2904703 0.3040934 0.3062024 0.3389590 0.3425950 0.3511912 0.3949523 0.3977658 0.4051955 0.4082569 0.4176323 0.4933652 0.5246097 0.5319661 0.5337975 0.5378470 0.5895842 0.6816709 0.7041233 0.7272956 0.7775070 0.8183360 0.8332009 0.8374380 0.8468174 0.8487368 0.8490724 0.8553213 0.8566945 0.8630765 0.8667158 0.8668902 0.8750406 0.8779289 0.8819136 0.8821094 0.9268215 0.9481521 0.9663097 0.9917298 1.0158742 1.0373525 1.0548729 1.0583793 1.1083300 1.1147758 1.1202609 1.2258115 1.2288971 1.2593251 1.2632275 1.3498960 1.4032366 1.4361322 1.4738661 1.5009902 1.5515410 1.5590954 1.5904192 1.6210600 1.6653852 1.7234742 1.7568174 1.7916298 1.8811152 1.9067187 1.9236276 1.9487908 1.9635981 1.9669694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1839.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1032.883 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.11111 0.08333 198 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448337 -3.3444381 -3.3410782 -3.3406877 -3.3349931 -3.3341961 -1.9698469 -1.9696825 -1.9691276 -1.9691151 -1.9690641 -1.9690517 -1.9689328 -1.9689040 -1.9680366 -1.9680024 -1.7304954 -1.7152095 -0.7966877 -0.7159198 -0.5503869 -0.5246835 -0.5187917 -0.5148056 -0.5130250 -0.4157892 -0.2504136 -0.1721946 0.2533741 0.2839332 0.2904509 0.3038618 0.3060010 0.3387684 0.3433349 0.3520322 0.3936409 0.3967938 0.4030432 0.4110859 0.4185035 0.4935154 0.5246070 0.5326282 0.5338309 0.5380561 0.5896480 0.6788277 0.7037483 0.7281251 0.7784789 0.8177031 0.8332692 0.8378408 0.8459682 0.8489956 0.8498828 0.8555146 0.8563583 0.8633483 0.8667710 0.8670948 0.8748578 0.8783779 0.8815853 0.8832458 0.9251709 0.9484052 0.9655235 0.9940521 1.0117778 1.0396100 1.0502378 1.0606710 1.1099865 1.1153549 1.1210224 1.2150063 1.2383362 1.2577101 1.2610546 1.3498044 1.4059685 1.4330490 1.4729381 1.5105775 1.5521131 1.5624933 1.5919811 1.6219371 1.6653363 1.7207704 1.7568174 1.7911718 1.8735026 1.9019916 1.9160157 1.9482231 1.9596200 1.9750327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2198.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 998.420 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.11111 0.16667 199 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448339 -3.3444381 -3.3410780 -3.3406878 -3.3349928 -3.3341970 -1.9698464 -1.9696810 -1.9691370 -1.9691166 -1.9690651 -1.9690542 -1.9689282 -1.9688997 -1.9680441 -1.9680118 -1.7304946 -1.7152105 -0.7966750 -0.7159185 -0.5504902 -0.5247240 -0.5186831 -0.5150249 -0.5130242 -0.4152367 -0.2510134 -0.1718432 0.2475263 0.2891021 0.2912053 0.3032627 0.3055034 0.3380431 0.3455818 0.3543056 0.3902488 0.3937927 0.4015775 0.4147378 0.4205616 0.4939287 0.5245998 0.5338963 0.5344866 0.5386750 0.5898238 0.6723460 0.7018199 0.7298787 0.7811499 0.8157869 0.8333142 0.8391733 0.8449091 0.8500709 0.8514371 0.8558864 0.8564816 0.8635964 0.8666136 0.8673779 0.8747906 0.8790984 0.8815606 0.8856570 0.9210058 0.9494967 0.9640830 0.9991701 1.0039473 1.0416995 1.0422363 1.0631235 1.1132349 1.1173839 1.1247607 1.2032932 1.2441243 1.2523731 1.2563667 1.3497504 1.4121930 1.4314790 1.4738636 1.5262218 1.5546643 1.5729302 1.5981688 1.6251272 1.6644467 1.7129221 1.7570966 1.7865126 1.8613715 1.8788147 1.9044904 1.9463219 1.9549269 1.9866145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1271.977 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.11111 0.25000 200 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448338 -3.3444380 -3.3410779 -3.3406873 -3.3349927 -3.3341983 -1.9698551 -1.9696781 -1.9691361 -1.9691211 -1.9690641 -1.9690559 -1.9689190 -1.9688930 -1.9680674 -1.9680114 -1.7304936 -1.7152120 -0.7966582 -0.7159195 -0.5506324 -0.5247793 -0.5185155 -0.5153397 -0.5130229 -0.4144821 -0.2518300 -0.1713690 0.2415457 0.2896476 0.2967292 0.3025554 0.3050383 0.3367392 0.3490781 0.3574262 0.3856599 0.3900661 0.4011274 0.4177894 0.4229012 0.4945006 0.5245878 0.5340087 0.5370343 0.5396420 0.5900734 0.6651641 0.6984254 0.7310128 0.7845952 0.8130720 0.8334779 0.8411737 0.8447643 0.8515856 0.8528055 0.8561396 0.8572313 0.8634847 0.8662288 0.8684626 0.8747149 0.8792378 0.8818207 0.8892480 0.9155311 0.9508732 0.9632397 0.9940769 1.0069409 1.0325246 1.0418531 1.0646656 1.1142878 1.1212628 1.1343953 1.1927494 1.2386772 1.2458512 1.2532275 1.3499086 1.4132696 1.4454489 1.4767499 1.5356935 1.5604903 1.5857929 1.6123886 1.6332883 1.6613360 1.7010916 1.7573550 1.7704315 1.8422390 1.8591181 1.8982620 1.9441662 1.9497838 1.9901080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1014 2 allocate phsc 0.0 MB dimensions 1014 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2218.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1053.122 Mflops Seclr4(Backtransform (CPU)) : 0.050 514.098 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.11111 0.33333 201 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448339 -3.3444383 -3.3410782 -3.3406874 -3.3349930 -3.3341988 -1.9698605 -1.9696770 -1.9691452 -1.9691355 -1.9690762 -1.9690531 -1.9689231 -1.9688880 -1.9680685 -1.9680216 -1.7304924 -1.7152135 -0.7966406 -0.7159197 -0.5507746 -0.5248346 -0.5183154 -0.5156837 -0.5130228 -0.4137265 -0.2526438 -0.1709012 0.2366985 0.2894535 0.3007042 0.3023452 0.3057053 0.3350163 0.3533089 0.3606148 0.3805855 0.3868058 0.4009827 0.4200084 0.4248959 0.4950831 0.5245744 0.5340991 0.5394032 0.5409827 0.5903277 0.6590698 0.6948055 0.7308764 0.7881507 0.8101751 0.8335198 0.8417826 0.8472464 0.8527803 0.8539939 0.8560672 0.8577481 0.8630213 0.8659217 0.8703551 0.8744396 0.8786079 0.8824037 0.8929997 0.9098541 0.9524751 0.9637616 0.9862765 1.0130537 1.0243819 1.0395664 1.0648836 1.1145304 1.1246349 1.1493660 1.1840960 1.2242267 1.2404697 1.2511669 1.3499776 1.4120100 1.4681005 1.4811974 1.5411721 1.5682907 1.5954768 1.6243116 1.6491706 1.6617011 1.6877181 1.7391594 1.7606320 1.8080745 1.8647797 1.8992971 1.9420165 1.9439604 1.9830866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 961.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.891 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.11111 0.41667 202 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448333 -3.3444387 -3.3410781 -3.3406872 -3.3349929 -3.3341990 -1.9698548 -1.9696788 -1.9691551 -1.9691371 -1.9690809 -1.9690405 -1.9689144 -1.9688876 -1.9680698 -1.9680328 -1.7304914 -1.7152145 -0.7966274 -0.7159205 -0.5508784 -0.5248747 -0.5181344 -0.5159677 -0.5130228 -0.4131717 -0.2532380 -0.1705626 0.2335906 0.2892851 0.3008869 0.3026315 0.3085126 0.3333518 0.3574591 0.3630629 0.3758960 0.3845751 0.4009358 0.4213369 0.4262050 0.4955155 0.5245651 0.5341610 0.5406511 0.5425833 0.5905209 0.6550715 0.6921202 0.7301101 0.7909517 0.8079793 0.8335787 0.8415815 0.8509464 0.8537763 0.8549659 0.8560279 0.8577837 0.8615653 0.8660659 0.8726787 0.8743074 0.8772420 0.8830379 0.8963324 0.9048066 0.9538454 0.9653929 0.9803976 1.0176941 1.0189908 1.0366745 1.0644156 1.1147430 1.1269209 1.1668479 1.1787313 1.2067016 1.2361778 1.2495230 1.3498457 1.4114155 1.4786676 1.4940261 1.5484029 1.5749015 1.6025045 1.6313501 1.6446062 1.6764720 1.6832099 1.7147027 1.7601736 1.7781752 1.8737237 1.9050222 1.9389268 1.9415306 1.9720932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1571.194 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.11111 0.50000 203 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448329 -3.3444387 -3.3410782 -3.3406877 -3.3349928 -3.3341989 -1.9698666 -1.9696769 -1.9691591 -1.9691352 -1.9690873 -1.9690383 -1.9689105 -1.9688913 -1.9680681 -1.9680212 -1.7304911 -1.7152149 -0.7966219 -0.7159203 -0.5509176 -0.5248897 -0.5180559 -0.5160826 -0.5130226 -0.4129690 -0.2534553 -0.1704395 0.2325229 0.2892208 0.3007683 0.3026097 0.3099256 0.3326081 0.3595431 0.3640229 0.3736006 0.3837691 0.4009247 0.4217786 0.4266556 0.4956747 0.5245534 0.5341808 0.5410151 0.5432903 0.5905941 0.6536909 0.6911410 0.7297023 0.7920124 0.8068641 0.8335787 0.8416190 0.8521653 0.8552119 0.8553875 0.8554167 0.8577848 0.8603468 0.8663619 0.8741876 0.8741966 0.8761900 0.8833119 0.8988432 0.9016262 0.9544308 0.9665909 0.9777708 1.0170353 1.0196091 1.0352413 1.0641093 1.1148255 1.1277485 1.1744628 1.1865663 1.1892972 1.2345606 1.2489083 1.3497483 1.4113178 1.4799861 1.5013230 1.5541700 1.5772081 1.6048279 1.6363653 1.6400908 1.6742091 1.6782786 1.7233937 1.7512188 1.7669832 1.8780764 1.9085574 1.9374711 1.9412299 1.9666233 1.9949034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2193.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 989.242 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.14815 0.00000 204 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448052 -3.3442857 -3.3412326 -3.3407200 -3.3349723 -3.3342145 -1.9698194 -1.9696768 -1.9691268 -1.9691061 -1.9690631 -1.9690488 -1.9689149 -1.9688801 -1.9680073 -1.9679972 -1.7297990 -1.7152419 -0.7976549 -0.7242728 -0.5502693 -0.5222993 -0.5197375 -0.5136513 -0.5106774 -0.4125444 -0.2477418 -0.1719504 0.2608358 0.2803715 0.2935280 0.3047725 0.3074318 0.3384295 0.3431659 0.3543195 0.3862834 0.3964484 0.4055225 0.4058030 0.4191049 0.4931356 0.5216312 0.5264123 0.5312159 0.5321711 0.5950224 0.6801673 0.6867719 0.7236811 0.7840139 0.8226849 0.8309262 0.8395712 0.8466816 0.8473047 0.8504523 0.8536773 0.8563829 0.8633282 0.8672909 0.8706290 0.8741777 0.8795523 0.8860987 0.8902081 0.9366308 0.9544554 0.9653201 0.9870313 1.0246246 1.0277999 1.0470046 1.0571659 1.1041838 1.1203784 1.1355954 1.2260042 1.2356483 1.2596428 1.2611509 1.3311429 1.4149911 1.4209515 1.4771982 1.4901570 1.5542699 1.5556790 1.6138218 1.6440661 1.6489194 1.7461937 1.7640973 1.8205501 1.8716169 1.9250603 1.9331440 1.9449863 1.9610447 1.9824034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3737.137 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 996.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.756 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.14815 0.08333 205 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448050 -3.3442858 -3.3412326 -3.3407199 -3.3349723 -3.3342148 -1.9698212 -1.9696738 -1.9691377 -1.9691101 -1.9690697 -1.9690464 -1.9689116 -1.9688785 -1.9680182 -1.9679982 -1.7297987 -1.7152421 -0.7976520 -0.7242719 -0.5503104 -0.5222587 -0.5197763 -0.5136506 -0.5107057 -0.4123929 -0.2478970 -0.1718681 0.2581815 0.2830316 0.2934841 0.3046785 0.3072879 0.3378575 0.3437368 0.3553729 0.3854385 0.3948345 0.4043602 0.4083325 0.4196007 0.4932351 0.5216276 0.5264937 0.5312328 0.5328371 0.5951223 0.6762894 0.6886450 0.7241522 0.7849186 0.8219937 0.8310060 0.8397117 0.8462435 0.8476909 0.8509155 0.8539038 0.8564357 0.8634380 0.8674139 0.8705349 0.8741933 0.8795557 0.8860547 0.8911562 0.9344591 0.9546462 0.9643278 0.9903248 1.0194579 1.0296324 1.0433308 1.0599447 1.1060023 1.1205748 1.1358261 1.2165264 1.2442921 1.2574668 1.2606532 1.3307600 1.4113024 1.4244905 1.4724589 1.5033575 1.5561225 1.5576190 1.6149347 1.6451600 1.6494760 1.7456473 1.7617693 1.8202509 1.8639236 1.9203489 1.9239249 1.9434403 1.9652917 1.9766856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1219.408 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.14815 0.16667 206 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448046 -3.3442860 -3.3412325 -3.3407198 -3.3349722 -3.3342152 -1.9698204 -1.9696663 -1.9691313 -1.9691012 -1.9690729 -1.9690496 -1.9689094 -1.9688779 -1.9680276 -1.9679929 -1.7297980 -1.7152431 -0.7976418 -0.7242693 -0.5504224 -0.5221396 -0.5198904 -0.5136486 -0.5107841 -0.4119777 -0.2483207 -0.1716445 0.2528427 0.2882547 0.2935586 0.3044473 0.3069304 0.3361193 0.3456824 0.3580202 0.3830965 0.3914250 0.4040191 0.4113962 0.4208671 0.4935101 0.5216201 0.5267091 0.5315085 0.5344782 0.5954041 0.6701644 0.6893213 0.7253012 0.7874100 0.8202961 0.8310830 0.8401601 0.8455360 0.8488656 0.8521985 0.8550560 0.8565860 0.8634223 0.8676924 0.8699394 0.8741433 0.8793259 0.8860263 0.8938576 0.9290399 0.9544891 0.9635488 0.9971598 1.0117704 1.0289637 1.0365844 1.0645507 1.1095142 1.1218090 1.1374449 1.2048064 1.2467532 1.2547403 1.2612808 1.3302613 1.4065350 1.4326062 1.4701551 1.5235401 1.5622561 1.5651648 1.6188954 1.6477860 1.6511934 1.7408025 1.7584248 1.8133206 1.8513850 1.8956063 1.9107023 1.9404265 1.9564030 1.9845861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2146.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.042 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.14815 0.25000 207 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448052 -3.3442865 -3.3412329 -3.3407202 -3.3349721 -3.3342164 -1.9698368 -1.9696708 -1.9691435 -1.9691174 -1.9690749 -1.9690568 -1.9689178 -1.9688912 -1.9680443 -1.9680061 -1.7297970 -1.7152445 -0.7976280 -0.7242723 -0.5505763 -0.5219532 -0.5200723 -0.5136471 -0.5108902 -0.4114111 -0.2488989 -0.1713419 0.2474532 0.2915659 0.2957030 0.3042456 0.3065772 0.3334935 0.3488842 0.3613564 0.3796192 0.3878834 0.4039614 0.4140573 0.4224427 0.4938915 0.5216019 0.5269719 0.5320712 0.5365916 0.5957982 0.6648747 0.6874482 0.7262047 0.7908268 0.8174762 0.8314289 0.8414533 0.8450248 0.8502602 0.8529577 0.8560473 0.8561834 0.8630572 0.8683234 0.8693658 0.8739715 0.8786748 0.8858669 0.8973143 0.9224446 0.9529771 0.9646540 0.9993943 1.0088078 1.0250965 1.0307153 1.0683956 1.1098966 1.1246370 1.1435525 1.1946404 1.2377637 1.2504649 1.2650971 1.3306251 1.4033591 1.4460702 1.4713812 1.5375134 1.5701582 1.5835432 1.6270664 1.6488965 1.6563192 1.7281000 1.7584006 1.7892398 1.8439926 1.8623218 1.9040185 1.9364900 1.9496819 1.9854587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1013 2 allocate phsc 0.0 MB dimensions 1013 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4950.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 997.131 Mflops Seclr4(Backtransform (CPU)) : 0.040 641.356 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.14815 0.33333 208 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448051 -3.3442866 -3.3412331 -3.3407203 -3.3349723 -3.3342171 -1.9698337 -1.9696692 -1.9691531 -1.9691241 -1.9690882 -1.9690492 -1.9689173 -1.9688824 -1.9680559 -1.9680122 -1.7297959 -1.7152459 -0.7976143 -0.7242730 -0.5507294 -0.5217182 -0.5203021 -0.5136452 -0.5109941 -0.4108431 -0.2494762 -0.1710420 0.2430993 0.2917829 0.2996538 0.3043972 0.3067810 0.3303743 0.3529125 0.3645622 0.3753615 0.3850342 0.4039804 0.4160018 0.4238814 0.4942846 0.5215864 0.5271979 0.5327819 0.5386204 0.5962097 0.6614186 0.6842982 0.7261777 0.7948608 0.8142494 0.8320251 0.8433718 0.8450314 0.8514875 0.8539617 0.8556689 0.8569424 0.8621121 0.8677383 0.8707537 0.8739051 0.8783651 0.8857193 0.9007361 0.9162827 0.9513770 0.9673561 0.9925239 1.0143987 1.0202676 1.0269480 1.0707282 1.1074131 1.1263683 1.1559515 1.1867406 1.2250652 1.2449552 1.2669173 1.3315370 1.4014816 1.4597987 1.4774024 1.5476544 1.5801346 1.6025536 1.6354527 1.6516082 1.6686029 1.7118909 1.7496201 1.7649586 1.8117201 1.8604671 1.9037428 1.9328815 1.9456825 1.9758317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4994.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1028.208 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.128 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.07407 0.14815 0.41667 209 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448046 -3.3442867 -3.3412335 -3.3407201 -3.3349725 -3.3342173 -1.9698336 -1.9696756 -1.9691646 -1.9691392 -1.9690928 -1.9690414 -1.9689196 -1.9688860 -1.9680623 -1.9680317 -1.7297950 -1.7152469 -0.7976040 -0.7242739 -0.5508411 -0.5214763 -0.5205414 -0.5136434 -0.5110687 -0.4104264 -0.2498985 -0.1708243 0.2403061 0.2916510 0.3013332 0.3046810 0.3086402 0.3273961 0.3571397 0.3669167 0.3709424 0.3832030 0.4040063 0.4171591 0.4248659 0.4945765 0.5215736 0.5273398 0.5333903 0.5400428 0.5965229 0.6598326 0.6814212 0.7255549 0.7984988 0.8111905 0.8325319 0.8431633 0.8479809 0.8519756 0.8548417 0.8554149 0.8569815 0.8602228 0.8673790 0.8725943 0.8744332 0.8775162 0.8850386 0.9038989 0.9111906 0.9502220 0.9705898 0.9862189 1.0151292 1.0207041 1.0246314 1.0715284 1.1048885 1.1269217 1.1704561 1.1832285 1.2098640 1.2404952 1.2676334 1.3321364 1.4004928 1.4652074 1.4882425 1.5587937 1.5908980 1.6150582 1.6312673 1.6584695 1.6939284 1.6980418 1.7202096 1.7591093 1.7798534 1.8654197 1.9066589 1.9306705 1.9461024 1.9636912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1018 2 allocate phsc 0.0 MB dimensions 1018 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2068.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1212.618 Mflops Seclr4(Backtransform (CPU)) : 0.060 431.802 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.14815 0.50000 210 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448048 -3.3442868 -3.3412336 -3.3407203 -3.3349724 -3.3342178 -1.9698416 -1.9696740 -1.9691645 -1.9691391 -1.9690986 -1.9690504 -1.9689169 -1.9688880 -1.9680581 -1.9680229 -1.7297947 -1.7152473 -0.7975996 -0.7242744 -0.5508822 -0.5213467 -0.5206696 -0.5136425 -0.5110960 -0.4102748 -0.2500530 -0.1707451 0.2393464 0.2915857 0.3015928 0.3047103 0.3100251 0.3259917 0.3595897 0.3678675 0.3683458 0.3825599 0.4040169 0.4175415 0.4252115 0.4946844 0.5215669 0.5273868 0.5336319 0.5405481 0.5966381 0.6594677 0.6802405 0.7251988 0.8002732 0.8094215 0.8326164 0.8432540 0.8500254 0.8523063 0.8546629 0.8554409 0.8567300 0.8590289 0.8676153 0.8730494 0.8755621 0.8766897 0.8845910 0.9070591 0.9074339 0.9498886 0.9726269 0.9831482 1.0140254 1.0228044 1.0232789 1.0715927 1.1038853 1.1270482 1.1752278 1.1930292 1.1939036 1.2387923 1.2678832 1.3322794 1.4002170 1.4662811 1.4930535 1.5650229 1.5977431 1.6219802 1.6239999 1.6608279 1.6900604 1.7047852 1.7293447 1.7331407 1.7723520 1.8676823 1.9084678 1.9299066 1.9475754 1.9584040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.00000 211 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447489 -3.3441137 -3.3414080 -3.3407805 -3.3349464 -3.3342381 -1.9698005 -1.9696548 -1.9691337 -1.9691018 -1.9690738 -1.9690487 -1.9689021 -1.9688702 -1.9679958 -1.9679921 -1.7289404 -1.7153082 -0.7987810 -0.7336055 -0.5493475 -0.5256882 -0.5174254 -0.5143546 -0.5037518 -0.4096312 -0.2443722 -0.1715550 0.2660374 0.2799874 0.2973853 0.3060897 0.3089484 0.3373606 0.3429101 0.3572370 0.3771437 0.3937126 0.4023042 0.4085914 0.4209852 0.4920431 0.5178554 0.5190978 0.5252717 0.5319622 0.6010431 0.6709905 0.6774128 0.7194143 0.7897142 0.8254251 0.8297416 0.8420172 0.8454677 0.8459479 0.8511895 0.8516717 0.8564998 0.8630145 0.8677597 0.8714795 0.8743557 0.8809531 0.8926531 0.8984226 0.9452539 0.9617450 0.9620679 0.9828469 1.0086987 1.0362302 1.0498707 1.0601720 1.1000310 1.1235913 1.1554958 1.2249117 1.2416396 1.2533487 1.2631104 1.3162890 1.4087091 1.4227772 1.4770088 1.4803620 1.5573343 1.5659429 1.6188998 1.6380557 1.6796682 1.7539143 1.7934194 1.8413344 1.8717975 1.9342161 1.9406166 1.9487877 1.9603317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2154.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1405.712 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.18519 0.08333 212 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447487 -3.3441135 -3.3414083 -3.3407804 -3.3349460 -3.3342380 -1.9698049 -1.9696558 -1.9691364 -1.9691023 -1.9690705 -1.9690516 -1.9688996 -1.9688738 -1.9680082 -1.9679868 -1.7289401 -1.7153084 -0.7987779 -0.7336049 -0.5493885 -0.5256236 -0.5174957 -0.5143534 -0.5037505 -0.4095280 -0.2444584 -0.1715218 0.2637532 0.2822782 0.2971908 0.3062105 0.3088660 0.3362604 0.3434534 0.3585921 0.3765556 0.3919606 0.4036162 0.4088007 0.4212747 0.4920975 0.5178500 0.5192012 0.5253197 0.5323759 0.6011976 0.6680533 0.6794800 0.7196377 0.7904111 0.8248684 0.8297582 0.8416207 0.8454786 0.8464911 0.8513860 0.8521788 0.8565779 0.8630301 0.8676865 0.8714754 0.8743333 0.8806172 0.8922822 0.8995668 0.9426063 0.9588084 0.9636075 0.9870898 1.0071906 1.0326330 1.0490184 1.0617696 1.1022872 1.1237073 1.1548922 1.2160550 1.2483974 1.2539576 1.2630717 1.3152630 1.4045155 1.4268938 1.4689391 1.4970043 1.5581703 1.5683551 1.6180019 1.6419669 1.6797787 1.7549977 1.7889210 1.8418933 1.8620551 1.9270675 1.9343688 1.9472773 1.9664077 1.9847780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.16667 213 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447488 -3.3441135 -3.3414087 -3.3407803 -3.3349464 -3.3342386 -1.9698023 -1.9696550 -1.9691400 -1.9691001 -1.9690802 -1.9690510 -1.9689013 -1.9688769 -1.9680209 -1.9679887 -1.7289395 -1.7153093 -0.7987714 -0.7336055 -0.5495004 -0.5254422 -0.5176932 -0.5143512 -0.5037476 -0.4092471 -0.2446944 -0.1714316 0.2592738 0.2868432 0.2967219 0.3064892 0.3086623 0.3333977 0.3452446 0.3618035 0.3749136 0.3884774 0.4056865 0.4095301 0.4220459 0.4922501 0.5178402 0.5194714 0.5254944 0.5334530 0.6016303 0.6639326 0.6811177 0.7202416 0.7923959 0.8232005 0.8296492 0.8412643 0.8451728 0.8477917 0.8520010 0.8535819 0.8566145 0.8626642 0.8681960 0.8712192 0.8740999 0.8795623 0.8916972 0.9022617 0.9362757 0.9541083 0.9667579 0.9944314 1.0041654 1.0249326 1.0464293 1.0651556 1.1062022 1.1250897 1.1537484 1.2039037 1.2447402 1.2572700 1.2698785 1.3130705 1.3995846 1.4337620 1.4654430 1.5214732 1.5629153 1.5747759 1.6174267 1.6511518 1.6800873 1.7579123 1.7764878 1.8346494 1.8457899 1.9025144 1.9244654 1.9404315 1.9597057 1.9818765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1034.538 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.25000 214 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447488 -3.3441142 -3.3414089 -3.3407807 -3.3349467 -3.3342399 -1.9698126 -1.9696570 -1.9691549 -1.9691133 -1.9690960 -1.9690560 -1.9689060 -1.9688795 -1.9680362 -1.9679999 -1.7289385 -1.7153107 -0.7987619 -0.7336082 -0.5496532 -0.5251820 -0.5179766 -0.5143492 -0.5037439 -0.4088639 -0.2450171 -0.1713091 0.2547829 0.2916016 0.2963052 0.3067783 0.3084662 0.3296275 0.3481605 0.3655682 0.3724360 0.3848530 0.4069786 0.4108331 0.4230447 0.4924694 0.5178206 0.5198206 0.5258218 0.5347951 0.6022412 0.6613833 0.6802680 0.7208380 0.7954489 0.8202617 0.8298133 0.8415982 0.8448903 0.8490262 0.8524271 0.8548212 0.8566069 0.8620151 0.8690724 0.8702539 0.8738896 0.8786376 0.8906531 0.9056181 0.9291113 0.9496201 0.9703887 0.9945685 1.0065253 1.0182438 1.0423163 1.0690904 1.1059604 1.1283106 1.1552878 1.1934761 1.2366706 1.2544772 1.2794471 1.3119619 1.3972180 1.4415023 1.4667522 1.5433545 1.5767830 1.5842480 1.6195845 1.6622853 1.6809846 1.7572260 1.7624395 1.8033781 1.8426045 1.8665079 1.9172792 1.9320012 1.9547125 1.9792092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1208.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 851.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.18519 0.33333 215 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447489 -3.3441144 -3.3414093 -3.3407807 -3.3349465 -3.3342403 -1.9698125 -1.9696612 -1.9691538 -1.9691240 -1.9690920 -1.9690538 -1.9689165 -1.9688716 -1.9680417 -1.9680043 -1.7289376 -1.7153120 -0.7987517 -0.7336100 -0.5498048 -0.5249034 -0.5182771 -0.5143479 -0.5037394 -0.4084797 -0.2453402 -0.1711871 0.2511406 0.2945221 0.2974005 0.3070171 0.3084687 0.3255641 0.3518809 0.3689537 0.3692375 0.3818520 0.4075799 0.4121636 0.4239958 0.4927053 0.5178021 0.5201398 0.5262652 0.5359692 0.6028787 0.6612163 0.6773100 0.7208967 0.7993158 0.8167538 0.8303872 0.8431580 0.8445193 0.8501652 0.8533822 0.8552974 0.8571369 0.8608072 0.8692968 0.8707464 0.8742958 0.8778041 0.8892535 0.9090316 0.9230425 0.9458011 0.9741538 0.9897428 1.0072077 1.0193182 1.0380286 1.0732641 1.1011340 1.1290308 1.1635019 1.1860625 1.2262972 1.2506116 1.2845700 1.3127259 1.3961125 1.4475374 1.4734946 1.5583946 1.5955270 1.5970861 1.6277796 1.6723225 1.6847448 1.7358712 1.7604965 1.7736268 1.8157476 1.8543301 1.9121618 1.9262335 1.9554569 1.9687991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1013 2 allocate phsc 0.0 MB dimensions 1013 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4331.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2211.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 1011.688 Mflops Seclr4(Backtransform (CPU)) : 0.060 427.570 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.18519 0.41667 216 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447492 -3.3441144 -3.3414092 -3.3407803 -3.3349466 -3.3342408 -1.9698026 -1.9696580 -1.9691657 -1.9691323 -1.9691005 -1.9690525 -1.9689163 -1.9688734 -1.9680475 -1.9680181 -1.7289367 -1.7153128 -0.7987437 -0.7336099 -0.5499144 -0.5246849 -0.5185117 -0.5143468 -0.5037366 -0.4081973 -0.2455768 -0.1710980 0.2487925 0.2946665 0.3002654 0.3072105 0.3089065 0.3219054 0.3560430 0.3654263 0.3713200 0.3799187 0.4078564 0.4130428 0.4246604 0.4928876 0.5177913 0.5203506 0.5266685 0.5366999 0.6033609 0.6632572 0.6732701 0.7204740 0.8037853 0.8127692 0.8311571 0.8441408 0.8455510 0.8506132 0.8543085 0.8546738 0.8568495 0.8593114 0.8687838 0.8719142 0.8757223 0.8773358 0.8874587 0.9120006 0.9184559 0.9432235 0.9776754 0.9854431 1.0048514 1.0242535 1.0347132 1.0773949 1.0946798 1.1277247 1.1718228 1.1867064 1.2137531 1.2470600 1.2870825 1.3137127 1.3954003 1.4502044 1.4818315 1.5714197 1.6060996 1.6103822 1.6397212 1.6784082 1.6957448 1.7135341 1.7418778 1.7621091 1.7873711 1.8541188 1.9105038 1.9213112 1.9533098 1.9665691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 23.3 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1016 2 allocate phsc 0.0 MB dimensions 1016 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2184.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1059.366 Mflops Seclr4(Backtransform (CPU)) : 0.040 645.160 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.18519 0.50000 217 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447492 -3.3441147 -3.3414093 -3.3407807 -3.3349465 -3.3342412 -1.9698064 -1.9696645 -1.9691796 -1.9691388 -1.9691023 -1.9690512 -1.9689221 -1.9688711 -1.9680437 -1.9680165 -1.7289364 -1.7153132 -0.7987402 -0.7336121 -0.5499549 -0.5246016 -0.5186018 -0.5143469 -0.5037359 -0.4080943 -0.2456635 -0.1710654 0.2479837 0.2946016 0.3014270 0.3072881 0.3094013 0.3202018 0.3592737 0.3623036 0.3721840 0.3792478 0.4079404 0.4133398 0.4248912 0.4929538 0.5177829 0.5204246 0.5268334 0.5369381 0.6035380 0.6654432 0.6704246 0.7202051 0.8073760 0.8091601 0.8313708 0.8440620 0.8470421 0.8505576 0.8540622 0.8551717 0.8557870 0.8587584 0.8685826 0.8718860 0.8768669 0.8771967 0.8862113 0.9146451 0.9153007 0.9423676 0.9796486 0.9829842 1.0039313 1.0264638 1.0331957 1.0798825 1.0909768 1.1270410 1.1726352 1.1978562 1.2008616 1.2455986 1.2879818 1.3139772 1.3951122 1.4508810 1.4852910 1.5775573 1.6082772 1.6212077 1.6403988 1.6785182 1.7051669 1.7083834 1.7340015 1.7464978 1.7813031 1.8543280 1.9115873 1.9180462 1.9491477 1.9709503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1279.026 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.22222 0.00000 218 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446661 -3.3439235 -3.3416028 -3.3408675 -3.3349155 -3.3342666 -1.9697811 -1.9696462 -1.9691510 -1.9691091 -1.9690844 -1.9690496 -1.9688901 -1.9688563 -1.9680051 -1.9679961 -1.7279459 -1.7154240 -0.7999763 -0.7433423 -0.5477785 -0.5285717 -0.5162870 -0.5151978 -0.4957971 -0.4077829 -0.2400056 -0.1712369 0.2708374 0.2798340 0.3017940 0.3084812 0.3107464 0.3353446 0.3425433 0.3574023 0.3710258 0.3905707 0.3988342 0.4124823 0.4232663 0.4898379 0.5129823 0.5133614 0.5196821 0.5310076 0.6072452 0.6578916 0.6737345 0.7142268 0.7940151 0.8274110 0.8300210 0.8426732 0.8437768 0.8454362 0.8494837 0.8517595 0.8570069 0.8620494 0.8683086 0.8709018 0.8751658 0.8821322 0.8986093 0.9059292 0.9480871 0.9606513 0.9665171 0.9798014 0.9940306 1.0378148 1.0622603 1.0658605 1.1005866 1.1231949 1.1803881 1.2257574 1.2406718 1.2444457 1.2662035 1.3075737 1.3989952 1.4245673 1.4727753 1.4771004 1.5682093 1.5809558 1.5925650 1.6617562 1.7098078 1.7625229 1.8275650 1.8490930 1.8807365 1.9163163 1.9552051 1.9661745 1.9688514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 972.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.08333 219 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446661 -3.3439232 -3.3416031 -3.3408678 -3.3349153 -3.3342664 -1.9697793 -1.9696457 -1.9691419 -1.9690982 -1.9690832 -1.9690514 -1.9688914 -1.9688600 -1.9680006 -1.9679827 -1.7279458 -1.7154242 -0.7999744 -0.7433426 -0.5478170 -0.5284980 -0.5163513 -0.5151973 -0.4957942 -0.4077227 -0.2400267 -0.1712482 0.2692976 0.2814078 0.3013594 0.3088558 0.3107268 0.3336264 0.3431144 0.3590727 0.3706889 0.3887827 0.4002853 0.4125560 0.4234475 0.4898702 0.5130658 0.5133595 0.5197072 0.5311985 0.6074655 0.6569248 0.6748106 0.7142822 0.7944576 0.8268551 0.8300604 0.8421386 0.8439434 0.8464107 0.8498748 0.8522113 0.8571690 0.8620088 0.8682981 0.8710264 0.8750694 0.8814579 0.8979947 0.9073195 0.9462050 0.9559165 0.9686338 0.9832208 0.9944203 1.0345179 1.0589514 1.0690829 1.1025934 1.1237711 1.1783077 1.2153749 1.2426063 1.2532360 1.2662864 1.3061582 1.3971892 1.4266207 1.4670922 1.4910078 1.5682789 1.5837852 1.5935764 1.6645051 1.7095594 1.7637828 1.8221409 1.8490288 1.8701097 1.9103650 1.9524328 1.9660479 1.9717189 1.9891295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 917.618 Mflops Seclr4(Backtransform (CPU)) : 0.030 828.341 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.22222 0.16667 220 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446658 -3.3439233 -3.3416032 -3.3408677 -3.3349155 -3.3342667 -1.9697812 -1.9696440 -1.9691586 -1.9690995 -1.9690951 -1.9690414 -1.9688925 -1.9688593 -1.9680103 -1.9679863 -1.7279452 -1.7154251 -0.7999701 -0.7433446 -0.5479225 -0.5282937 -0.5165337 -0.5151954 -0.4957865 -0.4075594 -0.2400850 -0.1712794 0.2662381 0.2846786 0.3004016 0.3095893 0.3106867 0.3296457 0.3447939 0.3625228 0.3700491 0.3852030 0.4028867 0.4127204 0.4239336 0.4899589 0.5132658 0.5133732 0.5198103 0.5316661 0.6080903 0.6554386 0.6764945 0.7145201 0.7957445 0.8250374 0.8297995 0.8411441 0.8439643 0.8476084 0.8504767 0.8534280 0.8572440 0.8616911 0.8688962 0.8710904 0.8748730 0.8802442 0.8967501 0.9102049 0.9410602 0.9492830 0.9712002 0.9864099 0.9982597 1.0264349 1.0579339 1.0696338 1.1055770 1.1268304 1.1731192 1.2020205 1.2406384 1.2605778 1.2742385 1.3031152 1.3953430 1.4297928 1.4643876 1.5157650 1.5698808 1.5910417 1.5966161 1.6719510 1.7084313 1.7670993 1.8074487 1.8417281 1.8514147 1.8911692 1.9443655 1.9527874 1.9680562 1.9796902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2159.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1057.370 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.25000 221 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446659 -3.3439236 -3.3416037 -3.3408681 -3.3349160 -3.3342677 -1.9697849 -1.9696452 -1.9691632 -1.9691134 -1.9691055 -1.9690547 -1.9688976 -1.9688651 -1.9680244 -1.9679938 -1.7279443 -1.7154263 -0.7999643 -0.7433484 -0.5480650 -0.5280083 -0.5167909 -0.5151945 -0.4957755 -0.4073360 -0.2401649 -0.1713219 0.2630857 0.2885082 0.2994087 0.3100435 0.3106739 0.3250223 0.3473956 0.3645164 0.3708011 0.3813052 0.4052982 0.4128397 0.4245816 0.4900990 0.5133117 0.5136001 0.5200055 0.5321544 0.6089672 0.6552720 0.6768396 0.7148461 0.7978685 0.8221177 0.8297988 0.8409272 0.8439516 0.8486330 0.8511062 0.8543533 0.8572983 0.8608243 0.8697311 0.8708978 0.8742626 0.8788799 0.8949614 0.9135678 0.9345272 0.9435676 0.9730186 0.9868519 1.0037432 1.0198771 1.0582262 1.0684933 1.1043947 1.1317372 1.1689800 1.1911759 1.2362457 1.2594603 1.2873388 1.3008870 1.3956045 1.4326485 1.4653628 1.5445265 1.5756759 1.6014060 1.6024860 1.6825551 1.7064416 1.7708904 1.7854267 1.8123999 1.8466625 1.8608846 1.9304895 1.9366223 1.9669508 1.9776444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1048.652 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.042 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.33333 222 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446666 -3.3439239 -3.3416037 -3.3408683 -3.3349158 -3.3342686 -1.9697858 -1.9696499 -1.9691649 -1.9691225 -1.9691049 -1.9690634 -1.9689005 -1.9688682 -1.9680333 -1.9679956 -1.7279434 -1.7154275 -0.7999573 -0.7433531 -0.5482053 -0.5277132 -0.5170578 -0.5151941 -0.4957655 -0.4071128 -0.2402449 -0.1713646 0.2604576 0.2925573 0.2986246 0.3098703 0.3104859 0.3208867 0.3506458 0.3634902 0.3735752 0.3777863 0.4071788 0.4128227 0.4252156 0.4902569 0.5132970 0.5138721 0.5202795 0.5324582 0.6098724 0.6570399 0.6753389 0.7150008 0.8007342 0.8186702 0.8300398 0.8415843 0.8439972 0.8495437 0.8521462 0.8545635 0.8572508 0.8597355 0.8702365 0.8711002 0.8746409 0.8777875 0.8927572 0.9168363 0.9289538 0.9388834 0.9731400 0.9884645 1.0024796 1.0217295 1.0566519 1.0699110 1.0991612 1.1322021 1.1702147 1.1857899 1.2292182 1.2574965 1.2936269 1.3027277 1.3965470 1.4351109 1.4698434 1.5677223 1.5861550 1.6145818 1.6162267 1.6935851 1.7030510 1.7546881 1.7729834 1.7870055 1.8214340 1.8492220 1.9173818 1.9276791 1.9614706 1.9796456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4906.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 974.280 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.22222 0.41667 223 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446665 -3.3439240 -3.3416038 -3.3408678 -3.3349159 -3.3342689 -1.9697766 -1.9696455 -1.9691677 -1.9691313 -1.9691141 -1.9690523 -1.9688978 -1.9688654 -1.9680358 -1.9680094 -1.7279425 -1.7154283 -0.7999521 -0.7433532 -0.5483058 -0.5274900 -0.5172612 -0.5151936 -0.4957569 -0.4069484 -0.2403035 -0.1713957 0.2587287 0.2964029 0.2981431 0.3084466 0.3102878 0.3183183 0.3542056 0.3611668 0.3752575 0.3759618 0.4084125 0.4126829 0.4256701 0.4903833 0.5132865 0.5140596 0.5205385 0.5325526 0.6105597 0.6601712 0.6725969 0.7148307 0.8040596 0.8152412 0.8305757 0.8428935 0.8439392 0.8501834 0.8530854 0.8539853 0.8563308 0.8590535 0.8699832 0.8714944 0.8760048 0.8778635 0.8902549 0.9194637 0.9248831 0.9359201 0.9725727 0.9914782 0.9983696 1.0264828 1.0541944 1.0740790 1.0919373 1.1294070 1.1695498 1.1922484 1.2198398 1.2554190 1.2947692 1.3064175 1.3970435 1.4366663 1.4751808 1.5823121 1.5928417 1.6309941 1.6408583 1.6949345 1.6995502 1.7261067 1.7643648 1.7738259 1.7992808 1.8467171 1.9097096 1.9220419 1.9519097 1.9908740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2146.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1073.230 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.22222 0.50000 224 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446663 -3.3439241 -3.3416037 -3.3408681 -3.3349156 -3.3342693 -1.9697714 -1.9696398 -1.9691795 -1.9691351 -1.9691171 -1.9690482 -1.9688999 -1.9688667 -1.9680305 -1.9679911 -1.7279421 -1.7154287 -0.7999491 -0.7433555 -0.5483422 -0.5274069 -0.5173378 -0.5151938 -0.4957541 -0.4068885 -0.2403249 -0.1714071 0.2581277 0.2979721 0.2984311 0.3070846 0.3102427 0.3175768 0.3570233 0.3587849 0.3743755 0.3768080 0.4088632 0.4125865 0.4258392 0.4904311 0.5132825 0.5141263 0.5206447 0.5325641 0.6108129 0.6622338 0.6707302 0.7146879 0.8059502 0.8132991 0.8308695 0.8437547 0.8439848 0.8507212 0.8534072 0.8536269 0.8554837 0.8590117 0.8696760 0.8717043 0.8763968 0.8786218 0.8890308 0.9215471 0.9222967 0.9350171 0.9722742 0.9941634 0.9952708 1.0285170 1.0530017 1.0775832 1.0871673 1.1280344 1.1683437 1.2006299 1.2120203 1.2544674 1.2950751 1.3077315 1.3971271 1.4371926 1.4774652 1.5880838 1.5945431 1.6449734 1.6540267 1.6892700 1.6913937 1.7186421 1.7616714 1.7635441 1.7948603 1.8458396 1.9071805 1.9201927 1.9480092 1.9992755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1029.217 Mflops Seclr4(Backtransform (CPU)) : 0.070 350.749 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.00000 225 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445577 -3.3437173 -3.3418139 -3.3409810 -3.3348807 -3.3342989 -1.9697621 -1.9696299 -1.9691616 -1.9691110 -1.9690994 -1.9690471 -1.9688861 -1.9688652 -1.9680001 -1.9679939 -1.7268453 -1.7156066 -0.8011209 -0.7530173 -0.5457303 -0.5306955 -0.5162127 -0.5157312 -0.4876867 -0.4073424 -0.2346332 -0.1711426 0.2738203 0.2794721 0.3065094 0.3124527 0.3129046 0.3325865 0.3428197 0.3525148 0.3713968 0.3873278 0.3953585 0.4169474 0.4257583 0.4866083 0.5081546 0.5082866 0.5143020 0.5289948 0.6133870 0.6480066 0.6696751 0.7082133 0.7970293 0.8289730 0.8311214 0.8399109 0.8423118 0.8472517 0.8485903 0.8522245 0.8573315 0.8613237 0.8686054 0.8701205 0.8759445 0.8827544 0.9037561 0.9124279 0.9427087 0.9644511 0.9651603 0.9707031 0.9930733 1.0373051 1.0728810 1.0734069 1.1099601 1.1190688 1.2092701 1.2289478 1.2305925 1.2356851 1.2709877 1.3055959 1.3899580 1.4210071 1.4663722 1.4825357 1.5676957 1.5842607 1.5980727 1.6844147 1.7354769 1.7769106 1.8555913 1.8601619 1.8837265 1.8931964 1.9686444 1.9801373 1.9880398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1116.438 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.25926 0.08333 226 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445577 -3.3437177 -3.3418138 -3.3409810 -3.3348803 -3.3342991 -1.9697628 -1.9696264 -1.9691579 -1.9691065 -1.9691029 -1.9690534 -1.9688843 -1.9688674 -1.9680003 -1.9679784 -1.7268453 -1.7156067 -0.8011202 -0.7530186 -0.5457654 -0.5306184 -0.5162132 -0.5157802 -0.4876921 -0.4073163 -0.2345999 -0.1711881 0.2734941 0.2799442 0.3059321 0.3127454 0.3130924 0.3302583 0.3433379 0.3542893 0.3716134 0.3855197 0.3967456 0.4170552 0.4258456 0.4866409 0.5081923 0.5082952 0.5143108 0.5289719 0.6136859 0.6478743 0.6706451 0.7081970 0.7972535 0.8282293 0.8311438 0.8397585 0.8422334 0.8475613 0.8489642 0.8526939 0.8573753 0.8612494 0.8687377 0.8702350 0.8757478 0.8823313 0.9029025 0.9139040 0.9416173 0.9564015 0.9665733 0.9767211 0.9943818 1.0361888 1.0616699 1.0832953 1.1082736 1.1221212 1.2028570 1.2148103 1.2348623 1.2497159 1.2708377 1.3049152 1.3899365 1.4226985 1.4663629 1.4891890 1.5695117 1.5836824 1.6011261 1.6863952 1.7345921 1.7782434 1.8511242 1.8565726 1.8748871 1.8889809 1.9692200 1.9776525 1.9864034 1.9914153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.25926 0.16667 227 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445574 -3.3437177 -3.3418137 -3.3409810 -3.3348801 -3.3342992 -1.9697618 -1.9696258 -1.9691594 -1.9691086 -1.9690951 -1.9690507 -1.9688844 -1.9688647 -1.9680025 -1.9679769 -1.7268447 -1.7156074 -0.8011176 -0.7530214 -0.5458594 -0.5304056 -0.5162169 -0.5159186 -0.4877065 -0.4072455 -0.2345084 -0.1713131 0.2725767 0.2813731 0.3046889 0.3129634 0.3137155 0.3252925 0.3448751 0.3573122 0.3726637 0.3818266 0.3991814 0.4173032 0.4260992 0.4867374 0.5082332 0.5083762 0.5143576 0.5288661 0.6145204 0.6480478 0.6727271 0.7082416 0.7978002 0.8265270 0.8310184 0.8393157 0.8424463 0.8478782 0.8497616 0.8537802 0.8576154 0.8609162 0.8692476 0.8704760 0.8754729 0.8811010 0.9010156 0.9170874 0.9385178 0.9476338 0.9662958 0.9832369 0.9984688 1.0315665 1.0553715 1.0867036 1.1059395 1.1293320 1.1906424 1.2004921 1.2397383 1.2618948 1.2719121 1.3057812 1.3914702 1.4247194 1.4659276 1.5090665 1.5740222 1.5842206 1.6087553 1.6918766 1.7319534 1.7817759 1.8342623 1.8425433 1.8632184 1.8753655 1.9568415 1.9615188 1.9802752 1.9933324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1238.275 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.25926 0.25000 228 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445577 -3.3437176 -3.3418141 -3.3409810 -3.3348807 -3.3342999 -1.9697641 -1.9696291 -1.9691672 -1.9691174 -1.9690993 -1.9690559 -1.9688856 -1.9688623 -1.9680170 -1.9679805 -1.7268439 -1.7156086 -0.8011157 -0.7530264 -0.5459853 -0.5301117 -0.5162281 -0.5161077 -0.4877259 -0.4071501 -0.2343827 -0.1714847 0.2712978 0.2837414 0.3033589 0.3130577 0.3134447 0.3205964 0.3472418 0.3590188 0.3750666 0.3776452 0.4013386 0.4175680 0.4264598 0.4868830 0.5082244 0.5085336 0.5144572 0.5285964 0.6156882 0.6493575 0.6744449 0.7084358 0.7986347 0.8238486 0.8308881 0.8390966 0.8424175 0.8487139 0.8507175 0.8543744 0.8578442 0.8600585 0.8698462 0.8710183 0.8747849 0.8796453 0.8988882 0.9205153 0.9342321 0.9402407 0.9657644 0.9870085 1.0035187 1.0258073 1.0554347 1.0839259 1.1033300 1.1359478 1.1795164 1.1906012 1.2406412 1.2653821 1.2749861 1.3118495 1.3949683 1.4259297 1.4656895 1.5374119 1.5782995 1.5910870 1.6193845 1.6993701 1.7276242 1.7859163 1.8048268 1.8190019 1.8518364 1.8608894 1.9340746 1.9491775 1.9756405 1.9951354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.33333 229 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445578 -3.3437176 -3.3418140 -3.3409809 -3.3348805 -3.3343008 -1.9697604 -1.9696288 -1.9691648 -1.9691203 -1.9691126 -1.9690587 -1.9688865 -1.9688618 -1.9680248 -1.9679866 -1.7268430 -1.7156097 -0.8011119 -0.7530306 -0.5461083 -0.5298124 -0.5163398 -0.5162043 -0.4877439 -0.4070539 -0.2342558 -0.1716574 0.2700143 0.2869407 0.3020582 0.3101794 0.3132918 0.3188032 0.3501148 0.3592378 0.3735426 0.3781554 0.4028662 0.4177495 0.4268332 0.4870507 0.5082096 0.5086935 0.5146099 0.5281871 0.6168886 0.6518513 0.6750166 0.7086877 0.7998232 0.8211865 0.8307150 0.8393750 0.8425219 0.8497247 0.8513886 0.8542273 0.8576049 0.8592941 0.8702143 0.8720421 0.8740364 0.8790275 0.8963353 0.9230881 0.9301084 0.9352858 0.9652240 0.9893216 1.0053103 1.0248817 1.0585638 1.0792264 1.0993193 1.1359468 1.1716694 1.1901046 1.2373200 1.2660161 1.2760536 1.3195716 1.3986462 1.4277544 1.4665101 1.5651260 1.5821985 1.6077388 1.6326352 1.7061241 1.7209257 1.7671445 1.7841912 1.8019265 1.8297070 1.8572490 1.9176407 1.9399077 1.9658689 1.9993023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3748.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1499.330 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.613 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.25926 0.41667 230 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445580 -3.3437180 -3.3418140 -3.3409812 -3.3348804 -3.3343011 -1.9697561 -1.9696328 -1.9691688 -1.9691250 -1.9691132 -1.9690544 -1.9688856 -1.9688697 -1.9680217 -1.9679767 -1.7268422 -1.7156105 -0.8011087 -0.7530360 -0.5461968 -0.5295900 -0.5164896 -0.5162128 -0.4877575 -0.4069836 -0.2341623 -0.1717845 0.2690766 0.2906540 0.3003033 0.3064273 0.3133728 0.3187273 0.3529308 0.3587653 0.3702146 0.3805964 0.4037220 0.4178350 0.4271108 0.4871871 0.5081961 0.5088021 0.5147577 0.5277958 0.6177823 0.6545389 0.6746715 0.7088024 0.8010025 0.8188561 0.8307467 0.8398239 0.8425856 0.8508078 0.8523206 0.8537750 0.8561258 0.8593080 0.8706506 0.8715380 0.8745306 0.8794680 0.8937590 0.9234071 0.9277052 0.9334574 0.9647745 0.9906645 1.0043013 1.0273934 1.0628847 1.0747592 1.0948306 1.1320572 1.1661371 1.1976426 1.2315686 1.2658721 1.2760641 1.3246797 1.4010561 1.4296444 1.4681283 1.5809920 1.5877860 1.6348518 1.6494372 1.7016220 1.7124611 1.7329086 1.7738939 1.7958683 1.8167348 1.8541153 1.9078619 1.9359516 1.9547118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2262.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1036.242 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.958 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.25926 0.50000 231 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445581 -3.3437182 -3.3418141 -3.3409812 -3.3348804 -3.3343015 -1.9697565 -1.9696353 -1.9691663 -1.9691297 -1.9691243 -1.9690597 -1.9688882 -1.9688701 -1.9680239 -1.9679746 -1.7268419 -1.7156107 -0.8011076 -0.7530364 -0.5462289 -0.5295077 -0.5165475 -0.5162147 -0.4877619 -0.4069580 -0.2341279 -0.1718312 0.2687347 0.2931688 0.2984589 0.3050619 0.3134023 0.3187950 0.3543747 0.3583274 0.3688177 0.3815086 0.4039854 0.4178565 0.4272149 0.4872392 0.5081906 0.5088395 0.5148204 0.5276332 0.6181148 0.6557563 0.6743495 0.7088004 0.8015004 0.8180192 0.8307626 0.8401617 0.8424420 0.8518424 0.8527502 0.8528101 0.8551413 0.8593071 0.8708126 0.8709335 0.8748999 0.8801582 0.8923803 0.9229316 0.9270396 0.9332733 0.9646141 0.9911525 1.0037393 1.0287194 1.0656119 1.0722188 1.0926123 1.1302031 1.1641065 1.2027152 1.2278492 1.2656327 1.2760398 1.3263581 1.4018463 1.4304134 1.4689404 1.5839903 1.5921747 1.6581581 1.6612573 1.6876685 1.6980849 1.7248931 1.7710456 1.7907104 1.8149722 1.8526514 1.9046535 1.9354362 1.9495784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2272.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1025.641 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.500 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.00000 232 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444251 -3.3434991 -3.3420372 -3.3411187 -3.3348417 -3.3343355 -1.9697407 -1.9696253 -1.9691850 -1.9691251 -1.9691120 -1.9690530 -1.9688906 -1.9688732 -1.9679990 -1.9679923 -1.7256712 -1.7158727 -0.8020758 -0.7622701 -0.5433467 -0.5319408 -0.5174149 -0.5157016 -0.4796442 -0.4084588 -0.2283447 -0.1714610 0.2739227 0.2782649 0.3112733 0.3149834 0.3183608 0.3300091 0.3440334 0.3479219 0.3741240 0.3841485 0.3921641 0.4211882 0.4285009 0.4826565 0.5028264 0.5043487 0.5090038 0.5257837 0.6193079 0.6414573 0.6658325 0.7016184 0.7992011 0.8296441 0.8321462 0.8356329 0.8416425 0.8467854 0.8506974 0.8526242 0.8575506 0.8607177 0.8690148 0.8690894 0.8762780 0.8833318 0.9072407 0.9178060 0.9363452 0.9509397 0.9657084 0.9695132 1.0012493 1.0342235 1.0799049 1.0840856 1.1123156 1.1251486 1.2158764 1.2270986 1.2283376 1.2453124 1.2783917 1.3086345 1.3800187 1.4155293 1.4564740 1.4955204 1.5494957 1.6026096 1.6135626 1.7044838 1.7523752 1.7978434 1.8576660 1.8663556 1.8880806 1.8901396 1.9639926 1.9891465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1791.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1042.407 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.08333 233 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444247 -3.3434987 -3.3420371 -3.3411182 -3.3348414 -3.3343353 -1.9697351 -1.9696216 -1.9691659 -1.9691199 -1.9691010 -1.9690530 -1.9688868 -1.9688639 -1.9679931 -1.9679780 -1.7256710 -1.7158728 -0.8020758 -0.7622705 -0.5433763 -0.5318638 -0.5174154 -0.5157343 -0.4796608 -0.4084569 -0.2282710 -0.1715267 0.2744281 0.2780257 0.3108032 0.3151069 0.3184466 0.3275231 0.3440882 0.3502218 0.3745954 0.3823607 0.3934390 0.4213658 0.4284768 0.4827073 0.5028212 0.5043685 0.5090033 0.5256010 0.6196883 0.6417671 0.6667793 0.7016181 0.7992954 0.8290725 0.8324224 0.8358773 0.8415906 0.8471445 0.8505837 0.8534110 0.8577771 0.8609042 0.8691636 0.8692137 0.8762228 0.8831195 0.9062508 0.9194733 0.9349073 0.9510046 0.9586788 0.9775293 1.0012699 1.0345483 1.0673969 1.0943133 1.1094533 1.1290403 1.2078502 1.2146630 1.2372723 1.2532443 1.2785055 1.3091873 1.3809608 1.4185307 1.4589786 1.4978042 1.5519538 1.6004710 1.6172572 1.7056180 1.7510429 1.7994009 1.8524700 1.8601382 1.8804937 1.8919284 1.9610357 1.9849384 1.9946844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 995.025 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.16667 234 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444248 -3.3434987 -3.3420373 -3.3411178 -3.3348412 -3.3343357 -1.9697353 -1.9696164 -1.9691645 -1.9691226 -1.9690947 -1.9690581 -1.9688837 -1.9688653 -1.9679971 -1.9679766 -1.7256705 -1.7158735 -0.8020753 -0.7622741 -0.5434573 -0.5316522 -0.5174168 -0.5158294 -0.4797066 -0.4084541 -0.2280691 -0.1717072 0.2759257 0.2773782 0.3095867 0.3154209 0.3176993 0.3230967 0.3453145 0.3536933 0.3761593 0.3786438 0.3956180 0.4218328 0.4284043 0.4828452 0.5028009 0.5044129 0.5090097 0.5250721 0.6207305 0.6428717 0.6691177 0.7016585 0.7992148 0.8276492 0.8320878 0.8360627 0.8412773 0.8477457 0.8507051 0.8542536 0.8581625 0.8604550 0.8691092 0.8699016 0.8759499 0.8821214 0.9040750 0.9228500 0.9314538 0.9471257 0.9557535 0.9859387 1.0014435 1.0346911 1.0554748 1.1009165 1.1036565 1.1370773 1.1942527 1.2010024 1.2444889 1.2612193 1.2792039 1.3140962 1.3841999 1.4226906 1.4645079 1.5078819 1.5588196 1.5974225 1.6250866 1.7080857 1.7473747 1.8030287 1.8352340 1.8416798 1.8735385 1.8873570 1.9472140 1.9755254 1.9871064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1246.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.29630 0.25000 235 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444248 -3.3434988 -3.3420373 -3.3411182 -3.3348411 -3.3343361 -1.9697449 -1.9696225 -1.9691605 -1.9691219 -1.9690955 -1.9690594 -1.9688796 -1.9688667 -1.9680063 -1.9679757 -1.7256698 -1.7158745 -0.8020753 -0.7622808 -0.5435646 -0.5313624 -0.5174195 -0.5159640 -0.4797692 -0.4084514 -0.2277909 -0.1719565 0.2764299 0.2784790 0.3075775 0.3135771 0.3158676 0.3217677 0.3476078 0.3559428 0.3742074 0.3790066 0.3973986 0.4224483 0.4282938 0.4830529 0.5027693 0.5044669 0.5090413 0.5242767 0.6221732 0.6449398 0.6717883 0.7018648 0.7989509 0.8255691 0.8316794 0.8360829 0.8410293 0.8487012 0.8512568 0.8544684 0.8584413 0.8597086 0.8690808 0.8710700 0.8752091 0.8809310 0.9017287 0.9248883 0.9286767 0.9410948 0.9566134 0.9905686 1.0031591 1.0325613 1.0506263 1.0971013 1.1026121 1.1425882 1.1809406 1.1934205 1.2485924 1.2619113 1.2805566 1.3245997 1.3889723 1.4258854 1.4670305 1.5293626 1.5689774 1.5974109 1.6350088 1.7106692 1.7422585 1.8018171 1.8100172 1.8194073 1.8641653 1.8819893 1.9301548 1.9635795 1.9813723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1046.045 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.968 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.33333 236 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444250 -3.3434991 -3.3420376 -3.3411184 -3.3348420 -3.3343368 -1.9697449 -1.9696263 -1.9691786 -1.9691377 -1.9691129 -1.9690628 -1.9688836 -1.9688688 -1.9680133 -1.9679945 -1.7256690 -1.7158756 -0.8020758 -0.7622875 -0.5436683 -0.5310714 -0.5174221 -0.5161054 -0.4798316 -0.4084482 -0.2275099 -0.1722088 0.2755390 0.2819453 0.3033905 0.3101588 0.3162395 0.3220243 0.3505545 0.3569091 0.3697112 0.3822759 0.3984393 0.4230489 0.4281639 0.4832773 0.5027404 0.5045048 0.5091068 0.5233978 0.6236430 0.6476056 0.6739078 0.7022306 0.7986263 0.8234563 0.8311081 0.8362335 0.8405653 0.8498365 0.8514897 0.8541060 0.8577014 0.8594381 0.8689760 0.8722872 0.8734485 0.8804972 0.8992705 0.9212789 0.9303633 0.9373094 0.9574821 0.9913283 1.0059305 1.0295072 1.0522114 1.0907626 1.1014978 1.1405739 1.1708257 1.1953487 1.2498404 1.2593768 1.2813793 1.3350024 1.3933139 1.4309201 1.4655208 1.5545298 1.5795321 1.6057564 1.6469305 1.7115215 1.7341756 1.7717165 1.7854501 1.8203249 1.8499071 1.8798493 1.9178908 1.9534711 1.9742376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5605.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 982.021 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.468 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.41667 237 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444256 -3.3434993 -3.3420372 -3.3411184 -3.3348412 -3.3343375 -1.9697392 -1.9696335 -1.9691799 -1.9691388 -1.9691121 -1.9690557 -1.9688868 -1.9688672 -1.9680144 -1.9679768 -1.7256684 -1.7158762 -0.8020741 -0.7622942 -0.5437416 -0.5308562 -0.5174243 -0.5162126 -0.4798771 -0.4084456 -0.2273021 -0.1723953 0.2748821 0.2863296 0.2975037 0.3088969 0.3165005 0.3223653 0.3535458 0.3574173 0.3655110 0.3849474 0.3988077 0.4234894 0.4280569 0.4834598 0.5027208 0.5045327 0.5091795 0.5227129 0.6247411 0.6499208 0.6751457 0.7025992 0.7983761 0.8219001 0.8308951 0.8362990 0.8406476 0.8514393 0.8520458 0.8539172 0.8561844 0.8596172 0.8691160 0.8719687 0.8732819 0.8812867 0.8972860 0.9178642 0.9306037 0.9371396 0.9579747 0.9913222 1.0071014 1.0283031 1.0557407 1.0857255 1.0995595 1.1356299 1.1646772 1.2019429 1.2480358 1.2581315 1.2812170 1.3414787 1.3961575 1.4373255 1.4622557 1.5718538 1.5856687 1.6286987 1.6611479 1.7060546 1.7211940 1.7352201 1.7757002 1.8203470 1.8412495 1.8781984 1.9115025 1.9497489 1.9643275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2153.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1062.518 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.29630 0.50000 238 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444260 -3.3434993 -3.3420372 -3.3411184 -3.3348412 -3.3343380 -1.9697408 -1.9696330 -1.9691782 -1.9691423 -1.9691144 -1.9690634 -1.9688853 -1.9688643 -1.9680148 -1.9679746 -1.7256681 -1.7158765 -0.8020738 -0.7622958 -0.5437680 -0.5307770 -0.5174250 -0.5162528 -0.4798935 -0.4084449 -0.2272257 -0.1724640 0.2746417 0.2909080 0.2923022 0.3085675 0.3165929 0.3224996 0.3549295 0.3580910 0.3631607 0.3859901 0.3988455 0.4236512 0.4280145 0.4835289 0.5027137 0.5045410 0.5092104 0.5224501 0.6251484 0.6508456 0.6755443 0.7027435 0.7982641 0.8213499 0.8307733 0.8364161 0.8405541 0.8521998 0.8523105 0.8540166 0.8547557 0.8595928 0.8692753 0.8713644 0.8736549 0.8821401 0.8962841 0.9165685 0.9302257 0.9376466 0.9581554 0.9914173 1.0071689 1.0282177 1.0575055 1.0835809 1.0985420 1.1334722 1.1625823 1.2053869 1.2464022 1.2581141 1.2809368 1.3435429 1.3971690 1.4406561 1.4602382 1.5775812 1.5873553 1.6517423 1.6641610 1.7027636 1.7055042 1.7211630 1.7749517 1.8167551 1.8409657 1.8770398 1.9099081 1.9506183 1.9579109 1.9995778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1018.687 Mflops Seclr4(Backtransform (CPU)) : 0.050 485.149 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.33333 0.00000 239 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442691 -3.3432699 -3.3422701 -3.3412769 -3.3347990 -3.3343751 -1.9697099 -1.9696183 -1.9691819 -1.9691310 -1.9690950 -1.9690456 -1.9688727 -1.9688533 -1.9679953 -1.9679781 -1.7244568 -1.7162382 -0.8026840 -0.7708275 -0.5407490 -0.5322933 -0.5188100 -0.5162285 -0.4716970 -0.4111122 -0.2213291 -0.1724076 0.2714301 0.2757692 0.3158306 0.3172806 0.3239973 0.3282861 0.3464280 0.3475710 0.3766029 0.3812169 0.3895810 0.4234649 0.4324947 0.4782967 0.4972665 0.5014132 0.5037051 0.5215366 0.6248738 0.6379409 0.6627485 0.6947390 0.8010715 0.8296092 0.8310620 0.8327831 0.8426732 0.8466693 0.8532040 0.8534304 0.8581041 0.8611035 0.8681179 0.8696741 0.8770645 0.8842934 0.9085676 0.9224268 0.9321870 0.9357032 0.9632598 0.9717946 1.0117459 1.0308540 1.0847343 1.0937707 1.1058793 1.1428903 1.1995699 1.2205467 1.2329313 1.2692642 1.2941817 1.3150254 1.3692188 1.4124615 1.4396730 1.5152851 1.5414086 1.6202849 1.6265273 1.7196274 1.7589487 1.8241342 1.8369623 1.8503155 1.9085914 1.9125759 1.9464122 1.9881436 1.9942868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 962.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.08333 240 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442692 -3.3432700 -3.3422706 -3.3412771 -3.3347990 -3.3343755 -1.9697110 -1.9696202 -1.9691836 -1.9691363 -1.9691004 -1.9690543 -1.9688803 -1.9688572 -1.9679896 -1.9679825 -1.7244568 -1.7162382 -0.8026849 -0.7708299 -0.5407744 -0.5322200 -0.5188118 -0.5162455 -0.4717259 -0.4111281 -0.2212313 -0.1724779 0.2714661 0.2758788 0.3155377 0.3174635 0.3224359 0.3281104 0.3448869 0.3506841 0.3771067 0.3795371 0.3907280 0.4236526 0.4323917 0.4783574 0.4972571 0.5013932 0.5037018 0.5212711 0.6253120 0.6384338 0.6636077 0.6947887 0.8008680 0.8292989 0.8309416 0.8327265 0.8423057 0.8470042 0.8524695 0.8540839 0.8583329 0.8609083 0.8678932 0.8697223 0.8768195 0.8839144 0.9074677 0.9239252 0.9291848 0.9380159 0.9581562 0.9775091 1.0106144 1.0316811 1.0747415 1.0967810 1.1086062 1.1453015 1.1963040 1.2119872 1.2375078 1.2705448 1.2958915 1.3166065 1.3704169 1.4169398 1.4424606 1.5160002 1.5436930 1.6159986 1.6309360 1.7192736 1.7578421 1.8248740 1.8344308 1.8440429 1.9031367 1.9144272 1.9437182 1.9824158 1.9946040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2121.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.16667 241 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442695 -3.3432701 -3.3422707 -3.3412778 -3.3347991 -3.3343759 -1.9697181 -1.9696205 -1.9691821 -1.9691406 -1.9691037 -1.9690661 -1.9688833 -1.9688682 -1.9679940 -1.9679795 -1.7244564 -1.7162388 -0.8026865 -0.7708362 -0.5408425 -0.5320182 -0.5188155 -0.5162952 -0.4718052 -0.4111715 -0.2209626 -0.1726712 0.2714719 0.2763399 0.3146285 0.3179343 0.3184167 0.3279367 0.3451278 0.3541999 0.3756970 0.3789649 0.3926801 0.4241893 0.4320881 0.4785405 0.4972340 0.5013408 0.5037088 0.5205360 0.6265144 0.6398957 0.6658816 0.6949891 0.8003963 0.8281151 0.8309118 0.8325205 0.8415517 0.8475790 0.8520003 0.8545945 0.8588071 0.8605603 0.8677109 0.8700390 0.8761457 0.8830253 0.9051884 0.9246605 0.9276565 0.9395319 0.9528365 0.9852029 1.0077304 1.0339091 1.0611494 1.0960120 1.1116319 1.1505384 1.1880923 1.2010653 1.2402504 1.2715502 1.2997328 1.3237881 1.3739644 1.4234446 1.4531751 1.5193839 1.5505563 1.6099687 1.6377658 1.7178430 1.7553417 1.8181926 1.8270643 1.8346322 1.8947936 1.9114222 1.9350641 1.9728916 1.9939794 1.9999408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1176.248 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.07407 0.33333 0.25000 242 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442695 -3.3432703 -3.3422705 -3.3412772 -3.3347989 -3.3343761 -1.9697236 -1.9696138 -1.9691637 -1.9691393 -1.9690982 -1.9690614 -1.9688790 -1.9688629 -1.9679996 -1.9679766 -1.7244557 -1.7162397 -0.8026885 -0.7708414 -0.5409302 -0.5317428 -0.5188190 -0.5163659 -0.4719115 -0.4112312 -0.2205915 -0.1729394 0.2713051 0.2773605 0.3117432 0.3150059 0.3185830 0.3279360 0.3470340 0.3565898 0.3713719 0.3817457 0.3941497 0.4250004 0.4316006 0.4788076 0.4972036 0.5012700 0.5037370 0.5195037 0.6281739 0.6421504 0.6688478 0.6953731 0.7996969 0.8266802 0.8310398 0.8326712 0.8407632 0.8489442 0.8520066 0.8545499 0.8592997 0.8600500 0.8673302 0.8712233 0.8754602 0.8824571 0.9030477 0.9203014 0.9317158 0.9380533 0.9517934 0.9911101 1.0043370 1.0363435 1.0512149 1.0930812 1.1112099 1.1514978 1.1791600 1.1969097 1.2411163 1.2698024 1.3023198 1.3365241 1.3788236 1.4283813 1.4660670 1.5294647 1.5621137 1.6056112 1.6452178 1.7144508 1.7529338 1.7949624 1.8071490 1.8408815 1.8838708 1.9043449 1.9268417 1.9647423 1.9851536 1.9910386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1812.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07407 0.33333 0.33333 243 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442698 -3.3432703 -3.3422701 -3.3412772 -3.3347993 -3.3343766 -1.9697195 -1.9696154 -1.9691775 -1.9691523 -1.9691036 -1.9690593 -1.9688804 -1.9688635 -1.9680050 -1.9679917 -1.7244550 -1.7162405 -0.8026908 -0.7708494 -0.5410132 -0.5314683 -0.5188238 -0.5164417 -0.4720184 -0.4112906 -0.2202156 -0.1732126 0.2710058 0.2788777 0.3068540 0.3138676 0.3191891 0.3280537 0.3499615 0.3577873 0.3667801 0.3851505 0.3947042 0.4259632 0.4309522 0.4790933 0.4971722 0.5011818 0.5037914 0.5184328 0.6298616 0.6446341 0.6716447 0.6959206 0.7987789 0.8251417 0.8307373 0.8327322 0.8398640 0.8504451 0.8518963 0.8543794 0.8586145 0.8598761 0.8671317 0.8720839 0.8739502 0.8825165 0.9013905 0.9156160 0.9327064 0.9380622 0.9528684 0.9938442 1.0021418 1.0348980 1.0492929 1.0893020 1.1088550 1.1455795 1.1723931 1.2009222 1.2419912 1.2664918 1.3030308 1.3487861 1.3830179 1.4357821 1.4701931 1.5471442 1.5762478 1.6067956 1.6539713 1.7092644 1.7455508 1.7659807 1.7867992 1.8480957 1.8725292 1.8980908 1.9227931 1.9541390 1.9777670 1.9874356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2089.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1005.517 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.41667 244 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442704 -3.3432703 -3.3422704 -3.3412776 -3.3347988 -3.3343771 -1.9697217 -1.9696267 -1.9691774 -1.9691516 -1.9690999 -1.9690612 -1.9688826 -1.9688670 -1.9680057 -1.9679717 -1.7244545 -1.7162411 -0.8026914 -0.7708555 -0.5410719 -0.5312666 -0.5188277 -0.5164995 -0.4720967 -0.4113352 -0.2199374 -0.1734159 0.2707381 0.2804258 0.3029367 0.3132781 0.3196154 0.3281847 0.3535416 0.3582359 0.3622117 0.3883188 0.3942940 0.4268924 0.4302530 0.4793151 0.4971458 0.5011130 0.5038484 0.5176327 0.6311257 0.6465603 0.6736087 0.6964388 0.7979864 0.8240990 0.8305639 0.8327287 0.8394653 0.8519621 0.8522559 0.8541848 0.8573024 0.8598881 0.8670016 0.8720494 0.8730873 0.8832665 0.9005710 0.9117451 0.9313458 0.9404317 0.9538410 0.9945876 1.0013696 1.0313518 1.0522762 1.0859846 1.1062729 1.1393794 1.1681989 1.2068525 1.2429468 1.2633474 1.3026773 1.3566992 1.3855992 1.4459147 1.4661494 1.5645016 1.5821349 1.6232598 1.6634092 1.7043022 1.7238850 1.7381013 1.7818058 1.8478259 1.8684156 1.8959859 1.9188107 1.9471481 1.9742923 1.9879646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.33333 0.50000 245 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442706 -3.3432707 -3.3422704 -3.3412776 -3.3347987 -3.3343776 -1.9697231 -1.9696301 -1.9691689 -1.9691512 -1.9691109 -1.9690642 -1.9688826 -1.9688681 -1.9680044 -1.9679698 -1.7244543 -1.7162413 -0.8026920 -0.7708583 -0.5410930 -0.5311931 -0.5188289 -0.5165217 -0.4721255 -0.4113515 -0.2198348 -0.1734912 0.2706340 0.2811343 0.3014003 0.3130823 0.3197666 0.3282424 0.3569420 0.3582450 0.3585694 0.3899219 0.3936749 0.4273590 0.4298696 0.4794001 0.4971366 0.5010874 0.5038699 0.5173349 0.6315991 0.6472756 0.6743089 0.6966696 0.7976598 0.8237460 0.8304373 0.8326901 0.8394296 0.8520362 0.8531915 0.8542830 0.8561559 0.8597943 0.8669622 0.8717239 0.8731896 0.8836589 0.9004205 0.9101189 0.9306714 0.9414839 0.9542365 0.9949652 1.0009015 1.0299312 1.0538780 1.0845732 1.1050949 1.1370374 1.1667787 1.2094310 1.2433828 1.2619948 1.3023639 1.3593080 1.3865101 1.4541184 1.4599138 1.5756943 1.5776636 1.6426265 1.6617329 1.7049105 1.7155230 1.7173365 1.7833735 1.8441096 1.8700336 1.8958190 1.9162869 1.9454099 1.9731715 1.9903016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2249.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 992.166 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.550 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.00000 246 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440932 -3.3430343 -3.3425101 -3.3414560 -3.3347542 -3.3344176 -1.9696989 -1.9696198 -1.9691851 -1.9691333 -1.9690974 -1.9690474 -1.9688718 -1.9688396 -1.9679943 -1.9679685 -1.7232360 -1.7167156 -0.8027843 -0.7784992 -0.5380485 -0.5318324 -0.5203890 -0.5173178 -0.4638236 -0.4151599 -0.2138589 -0.1741955 0.2676665 0.2721358 0.3194807 0.3199301 0.3271335 0.3273669 0.3501875 0.3527854 0.3780312 0.3786845 0.3879242 0.4227518 0.4380292 0.4738124 0.4919787 0.4976861 0.5000768 0.5166912 0.6298867 0.6367630 0.6608185 0.6878239 0.8025637 0.8258266 0.8292488 0.8321453 0.8443032 0.8467656 0.8541134 0.8553909 0.8590127 0.8618909 0.8667171 0.8700942 0.8772889 0.8845713 0.9076067 0.9211507 0.9268277 0.9308585 0.9614932 0.9713771 1.0231266 1.0296469 1.0823671 1.0984446 1.1056150 1.1635006 1.1831304 1.2176678 1.2355085 1.2795532 1.3185506 1.3235942 1.3582961 1.4071734 1.4285608 1.5389172 1.5421743 1.6332984 1.6371574 1.7252395 1.7535042 1.8122634 1.8458623 1.8502183 1.9154734 1.9293583 1.9407717 1.9632374 1.9839083 1.9992751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1047.582 Mflops Seclr4(Backtransform (CPU)) : 0.070 352.870 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.37037 0.08333 247 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440934 -3.3430346 -3.3425099 -3.3414564 -3.3347542 -3.3344185 -1.9697007 -1.9696179 -1.9691866 -1.9691521 -1.9690954 -1.9690659 -1.9688733 -1.9688452 -1.9679864 -1.9679813 -1.7232361 -1.7167156 -0.8027853 -0.7785015 -0.5380689 -0.5317649 -0.5203904 -0.5173198 -0.4638625 -0.4151872 -0.2137524 -0.1742554 0.2672573 0.2723171 0.3195116 0.3199647 0.3234302 0.3307591 0.3482929 0.3550971 0.3770103 0.3786190 0.3889753 0.4228474 0.4379364 0.4738839 0.4919693 0.4976367 0.5000832 0.5164179 0.6303384 0.6372778 0.6615357 0.6879763 0.8024146 0.8259791 0.8289196 0.8319565 0.8438395 0.8472401 0.8535976 0.8553258 0.8592242 0.8618426 0.8663567 0.8700267 0.8769620 0.8843549 0.9062800 0.9207716 0.9275155 0.9318815 0.9578811 0.9751657 1.0214171 1.0308729 1.0783396 1.0914181 1.1124335 1.1652980 1.1815592 1.2115810 1.2371524 1.2793137 1.3204738 1.3261294 1.3595199 1.4149599 1.4291902 1.5393165 1.5439507 1.6282601 1.6404884 1.7235131 1.7536334 1.8098925 1.8388733 1.8527308 1.9153529 1.9257239 1.9383809 1.9667618 1.9744393 1.9968300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.37037 0.16667 248 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440938 -3.3430346 -3.3425102 -3.3414564 -3.3347540 -3.3344188 -1.9697003 -1.9696185 -1.9691900 -1.9691584 -1.9691000 -1.9690653 -1.9688757 -1.9688537 -1.9679850 -1.9679731 -1.7232356 -1.7167161 -0.8027879 -0.7785076 -0.5381228 -0.5315789 -0.5203954 -0.5173279 -0.4639679 -0.4152616 -0.2134592 -0.1744205 0.2663578 0.2725749 0.3190375 0.3196479 0.3206360 0.3336378 0.3465796 0.3580050 0.3735485 0.3800768 0.3908865 0.4231226 0.4376708 0.4740894 0.4919463 0.4975148 0.5001166 0.5156786 0.6315874 0.6387361 0.6635003 0.6884279 0.8019382 0.8265206 0.8281703 0.8315245 0.8430104 0.8480572 0.8530423 0.8551356 0.8596263 0.8616358 0.8661409 0.8704944 0.8764159 0.8839983 0.9039445 0.9189425 0.9306598 0.9329308 0.9533616 0.9806206 1.0167386 1.0341848 1.0665924 1.0877305 1.1167887 1.1651559 1.1803431 1.2037007 1.2361810 1.2785874 1.3249013 1.3338196 1.3633106 1.4300568 1.4354385 1.5408425 1.5497602 1.6205557 1.6438623 1.7182416 1.7544686 1.8028465 1.8217156 1.8584149 1.9061092 1.9178918 1.9372042 1.9625364 1.9735592 1.9891081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1105.237 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.37037 0.25000 249 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440941 -3.3430348 -3.3425104 -3.3414566 -3.3347542 -3.3344194 -1.9697125 -1.9696202 -1.9691892 -1.9691561 -1.9690976 -1.9690722 -1.9688786 -1.9688593 -1.9679972 -1.9679806 -1.7232353 -1.7167168 -0.8027928 -0.7785147 -0.5381926 -0.5313272 -0.5204016 -0.5173415 -0.4641114 -0.4153644 -0.2130540 -0.1746511 0.2654434 0.2725597 0.3161922 0.3186737 0.3213724 0.3355559 0.3464444 0.3601348 0.3693873 0.3824134 0.3924505 0.4235333 0.4372852 0.4743808 0.4919133 0.4973426 0.5001665 0.5146571 0.6333238 0.6407851 0.6661907 0.6890966 0.8012328 0.8268803 0.8273181 0.8310246 0.8418025 0.8494027 0.8525067 0.8547864 0.8597981 0.8610992 0.8653786 0.8710716 0.8755233 0.8837733 0.9018598 0.9161545 0.9320669 0.9351498 0.9516074 0.9847969 1.0106311 1.0386443 1.0544678 1.0857502 1.1162859 1.1571295 1.1804681 1.2036363 1.2336600 1.2770870 1.3262694 1.3467981 1.3691404 1.4349393 1.4567350 1.5445850 1.5605977 1.6132406 1.6468244 1.7096514 1.7559407 1.7856432 1.8038292 1.8649554 1.8863163 1.9114496 1.9392745 1.9542346 1.9795808 1.9811847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 967.408 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.37037 0.33333 250 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440941 -3.3430345 -3.3425102 -3.3414560 -3.3347539 -3.3344191 -1.9697066 -1.9696130 -1.9691730 -1.9691590 -1.9690924 -1.9690684 -1.9688748 -1.9688603 -1.9679893 -1.9679726 -1.7232346 -1.7167174 -0.8027955 -0.7785215 -0.5382566 -0.5310765 -0.5204072 -0.5173577 -0.4642546 -0.4154654 -0.2126427 -0.1748876 0.2647791 0.2722259 0.3137261 0.3180425 0.3221744 0.3364439 0.3480128 0.3613610 0.3650865 0.3851765 0.3932430 0.4239961 0.4368680 0.4746907 0.4918838 0.4971752 0.5002371 0.5136263 0.6351360 0.6428485 0.6689133 0.6898457 0.8005356 0.8261668 0.8280630 0.8306077 0.8407587 0.8509982 0.8523847 0.8547206 0.8600531 0.8605947 0.8649708 0.8717944 0.8743508 0.8841496 0.9011985 0.9126058 0.9304166 0.9394025 0.9521125 0.9875110 1.0051526 1.0390793 1.0490689 1.0838213 1.1130298 1.1477589 1.1787555 1.2088040 1.2330893 1.2750518 1.3257477 1.3590768 1.3745458 1.4425917 1.4715890 1.5525682 1.5756086 1.6095354 1.6514853 1.6996967 1.7522754 1.7561526 1.7950644 1.8644497 1.8765926 1.9042736 1.9415545 1.9478087 1.9713076 1.9867340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1312.227 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.07407 0.37037 0.41667 251 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440945 -3.3430345 -3.3425096 -3.3414561 -3.3347538 -3.3344197 -1.9697119 -1.9696108 -1.9691729 -1.9691622 -1.9690903 -1.9690648 -1.9688762 -1.9688663 -1.9680035 -1.9679679 -1.7232343 -1.7167178 -0.8027987 -0.7785280 -0.5383017 -0.5308936 -0.5204117 -0.5173716 -0.4643597 -0.4155396 -0.2123379 -0.1750647 0.2644293 0.2717943 0.3122419 0.3175632 0.3227504 0.3367302 0.3505505 0.3610057 0.3620429 0.3876484 0.3932219 0.4243737 0.4365343 0.4749265 0.4918602 0.4970511 0.5002956 0.5128614 0.6365382 0.6443100 0.6709231 0.6904716 0.7999755 0.8254339 0.8287079 0.8299306 0.8397994 0.8520047 0.8527285 0.8546187 0.8596081 0.8600742 0.8649251 0.8718395 0.8735085 0.8847428 0.9020206 0.9084781 0.9291310 0.9423183 0.9529295 0.9891834 1.0016036 1.0335144 1.0518557 1.0820883 1.1094087 1.1412624 1.1774457 1.2123518 1.2347637 1.2731461 1.3246029 1.3684520 1.3765962 1.4519768 1.4753457 1.5641690 1.5829076 1.6194821 1.6567053 1.6923305 1.7266628 1.7376184 1.7955214 1.8596072 1.8732599 1.9009385 1.9429314 1.9468719 1.9612705 1.9886571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.37037 0.50000 252 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440943 -3.3430348 -3.3425097 -3.3414562 -3.3347535 -3.3344203 -1.9697110 -1.9696051 -1.9691666 -1.9691618 -1.9691048 -1.9690631 -1.9688768 -1.9688690 -1.9679995 -1.9679633 -1.7232341 -1.7167179 -0.8027990 -0.7785294 -0.5383169 -0.5308268 -0.5204131 -0.5173772 -0.4643984 -0.4155671 -0.2122254 -0.1751303 0.2643317 0.2715963 0.3117559 0.3173836 0.3229594 0.3367885 0.3522272 0.3589400 0.3621448 0.3887845 0.3929554 0.4245225 0.4364032 0.4750172 0.4918498 0.4970038 0.5003178 0.5125797 0.6370713 0.6448373 0.6716702 0.6907150 0.7997782 0.8252162 0.8292507 0.8294626 0.8396240 0.8520552 0.8536845 0.8542339 0.8589272 0.8600208 0.8650163 0.8717093 0.8732856 0.8849268 0.9044990 0.9047335 0.9286664 0.9434609 0.9533483 0.9898884 1.0003788 1.0310947 1.0534375 1.0813255 1.1078332 1.1390522 1.1770154 1.2133597 1.2359587 1.2723355 1.3240370 1.3740807 1.3748386 1.4572310 1.4741029 1.5738664 1.5780998 1.6354470 1.6536577 1.6907807 1.7156785 1.7253569 1.7974440 1.8600120 1.8683925 1.9013878 1.9449851 1.9474815 1.9547157 1.9890363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1829.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 1616.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.40741 0.00000 253 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438998 -3.3427959 -3.3427532 -3.3416534 -3.3347078 -3.3344637 -1.9696900 -1.9696310 -1.9691930 -1.9691688 -1.9690995 -1.9690808 -1.9688710 -1.9688638 -1.9679978 -1.9679793 -1.7220411 -1.7173138 -0.8022171 -0.7851539 -0.5353453 -0.5307347 -0.5220953 -0.5189078 -0.4560057 -0.4203857 -0.2062573 -0.1769993 0.2640480 0.2680553 0.3214439 0.3233384 0.3268087 0.3282562 0.3551844 0.3607853 0.3767122 0.3784771 0.3875020 0.4193292 0.4442150 0.4694950 0.4874437 0.4922993 0.4992617 0.5118041 0.6340530 0.6370452 0.6603677 0.6810964 0.8041392 0.8206102 0.8284393 0.8308662 0.8458080 0.8470734 0.8542443 0.8567547 0.8593106 0.8624473 0.8656507 0.8700360 0.8767796 0.8845162 0.9050705 0.9103977 0.9291787 0.9312743 0.9602346 0.9687462 1.0315925 1.0351640 1.0740871 1.0961740 1.1114876 1.1674459 1.1875745 1.2187968 1.2359424 1.2842502 1.3319734 1.3326805 1.3485352 1.3864526 1.4496248 1.5488450 1.5608943 1.6389482 1.6462494 1.7071364 1.7456094 1.8045420 1.8525992 1.8608116 1.8948281 1.9170684 1.9576609 1.9629511 1.9768972 1.9988564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1027.403 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.277 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.40741 0.08333 254 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438997 -3.3427956 -3.3427531 -3.3416530 -3.3347071 -3.3344639 -1.9696889 -1.9696304 -1.9691927 -1.9691627 -1.9690914 -1.9690718 -1.9688700 -1.9688583 -1.9679870 -1.9679825 -1.7220411 -1.7173138 -0.8022184 -0.7851562 -0.5353606 -0.5306750 -0.5220970 -0.5188964 -0.4560506 -0.4204204 -0.2061558 -0.1770364 0.2634523 0.2680091 0.3216358 0.3233288 0.3243120 0.3311711 0.3544761 0.3615849 0.3753845 0.3788377 0.3884375 0.4193050 0.4441459 0.4695663 0.4874377 0.4922647 0.4992538 0.5115799 0.6344205 0.6375551 0.6609382 0.6813742 0.8040537 0.8209129 0.8282963 0.8307685 0.8455030 0.8476896 0.8541584 0.8565295 0.8596172 0.8625392 0.8654326 0.8702967 0.8768536 0.8845310 0.9036679 0.9112733 0.9296774 0.9318905 0.9577855 0.9709443 1.0327314 1.0333386 1.0734077 1.0882520 1.1160633 1.1663434 1.1887391 1.2147216 1.2360318 1.2837297 1.3337274 1.3346666 1.3502592 1.3955916 1.4502035 1.5500983 1.5617244 1.6362607 1.6454094 1.7061668 1.7445179 1.8035066 1.8429850 1.8637623 1.8948854 1.9201136 1.9476361 1.9576627 1.9799427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.40741 0.16667 255 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3438997 -3.3427954 -3.3427528 -3.3416529 -3.3347068 -3.3344640 -1.9696875 -1.9696271 -1.9691877 -1.9691652 -1.9690939 -1.9690673 -1.9688679 -1.9688572 -1.9679849 -1.9679717 -1.7220408 -1.7173141 -0.8022219 -0.7851615 -0.5354009 -0.5305116 -0.5221007 -0.5188684 -0.4561733 -0.4205157 -0.2058765 -0.1771397 0.2621104 0.2675803 0.3216729 0.3220444 0.3236769 0.3348117 0.3531335 0.3631034 0.3723038 0.3798707 0.3903506 0.4192348 0.4439496 0.4697677 0.4874182 0.4921654 0.4992390 0.5109646 0.6354663 0.6389003 0.6625114 0.6821118 0.8038476 0.8217814 0.8278952 0.8302748 0.8447671 0.8485742 0.8537757 0.8559575 0.8600151 0.8627525 0.8650500 0.8707479 0.8765309 0.8846553 0.9012798 0.9122910 0.9302662 0.9337181 0.9544193 0.9740273 1.0270235 1.0369533 1.0679210 1.0793591 1.1196647 1.1612802 1.1906249 1.2114814 1.2332135 1.2826392 1.3354037 1.3421526 1.3568033 1.4172360 1.4521915 1.5545318 1.5641729 1.6294335 1.6430148 1.7024780 1.7414517 1.8013883 1.8225592 1.8692386 1.8867212 1.9251361 1.9317622 1.9564907 1.9801552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.40741 0.25000 256 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439000 -3.3427952 -3.3427530 -3.3416526 -3.3347070 -3.3344646 -1.9696959 -1.9696122 -1.9691856 -1.9691654 -1.9690927 -1.9690713 -1.9688698 -1.9688578 -1.9679949 -1.9679725 -1.7220406 -1.7173145 -0.8022280 -0.7851684 -0.5354527 -0.5302920 -0.5221058 -0.5188326 -0.4563406 -0.4206467 -0.2054904 -0.1772854 0.2606828 0.2665629 0.3201252 0.3219270 0.3244284 0.3384467 0.3518627 0.3644581 0.3685476 0.3813877 0.3922425 0.4191473 0.4436738 0.4700494 0.4873907 0.4920247 0.4992242 0.5101183 0.6370372 0.6406261 0.6647075 0.6830958 0.8036384 0.8229113 0.8272201 0.8296946 0.8435849 0.8497642 0.8531979 0.8555010 0.8600848 0.8630251 0.8639395 0.8711503 0.8756341 0.8848895 0.8995053 0.9124413 0.9293877 0.9367392 0.9530093 0.9762021 1.0191734 1.0419017 1.0557890 1.0776205 1.1187480 1.1528912 1.1895681 1.2158586 1.2294347 1.2813818 1.3364801 1.3494966 1.3688595 1.4416495 1.4566903 1.5637266 1.5678973 1.6213553 1.6407561 1.6949585 1.7364404 1.7882919 1.8101877 1.8621250 1.8767404 1.9216257 1.9336234 1.9580043 1.9768384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2154.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.40741 0.33333 257 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439000 -3.3427954 -3.3427528 -3.3416522 -3.3347068 -3.3344645 -1.9696877 -1.9696116 -1.9691809 -1.9691650 -1.9690887 -1.9690670 -1.9688745 -1.9688551 -1.9679827 -1.9679724 -1.7220401 -1.7173150 -0.8022323 -0.7851759 -0.5354993 -0.5300742 -0.5221104 -0.5187986 -0.4565085 -0.4207778 -0.2050987 -0.1774370 0.2595854 0.2651999 0.3193194 0.3215790 0.3253711 0.3419909 0.3507956 0.3647429 0.3653962 0.3830128 0.3936956 0.4190720 0.4433950 0.4703379 0.4873607 0.4918840 0.4992267 0.5092661 0.6388238 0.6421762 0.6669815 0.6840654 0.8036839 0.8241754 0.8266266 0.8290755 0.8424673 0.8508927 0.8529886 0.8553175 0.8600500 0.8630083 0.8631646 0.8714969 0.8747628 0.8852025 0.8992626 0.9114980 0.9275962 0.9399084 0.9534909 0.9776108 1.0120450 1.0407541 1.0503828 1.0772526 1.1148670 1.1446515 1.1889011 1.2177970 1.2315269 1.2800072 1.3365927 1.3559147 1.3803423 1.4584127 1.4668379 1.5722104 1.5782670 1.6153744 1.6418084 1.6848804 1.7282832 1.7601131 1.8110020 1.8423193 1.8754478 1.9248150 1.9336737 1.9562975 1.9763696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2290.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.40741 0.41667 258 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439002 -3.3427956 -3.3427525 -3.3416518 -3.3347067 -3.3344649 -1.9696873 -1.9696110 -1.9691736 -1.9691614 -1.9690876 -1.9690664 -1.9688715 -1.9688546 -1.9679929 -1.9679664 -1.7220398 -1.7173153 -0.8022363 -0.7851812 -0.5355312 -0.5299162 -0.5221125 -0.5187748 -0.4566315 -0.4208734 -0.2048080 -0.1775518 0.2589823 0.2639988 0.3190862 0.3211771 0.3260862 0.3452553 0.3497550 0.3616256 0.3658835 0.3842637 0.3945693 0.4190290 0.4431866 0.4705548 0.4873381 0.4917801 0.4992372 0.5086365 0.6403609 0.6430955 0.6687050 0.6847673 0.8037438 0.8253616 0.8261932 0.8285015 0.8414586 0.8515307 0.8531385 0.8553085 0.8599886 0.8622228 0.8632028 0.8715145 0.8741471 0.8854889 0.9004755 0.9093841 0.9262473 0.9422108 0.9542272 0.9785301 1.0076989 1.0329058 1.0536438 1.0768768 1.1107190 1.1391513 1.1894795 1.2155334 1.2373430 1.2787185 1.3359939 1.3611741 1.3869461 1.4674653 1.4760315 1.5780130 1.5891990 1.6189341 1.6450958 1.6769904 1.7150765 1.7356217 1.8032553 1.8402006 1.8713360 1.9277250 1.9327759 1.9546440 1.9779903 1.9971803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1026.771 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.562 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.40741 0.50000 259 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3438998 -3.3427950 -3.3427521 -3.3416523 -3.3347060 -3.3344641 -1.9696848 -1.9696101 -1.9691698 -1.9691617 -1.9690636 -1.9690595 -1.9688671 -1.9688621 -1.9679906 -1.9679563 -1.7220396 -1.7173154 -0.8022368 -0.7851827 -0.5355422 -0.5298579 -0.5221132 -0.5187658 -0.4566759 -0.4209086 -0.2047005 -0.1775944 0.2588119 0.2635103 0.3190802 0.3209910 0.3263522 0.3473461 0.3486615 0.3603150 0.3660367 0.3847345 0.3948532 0.4190155 0.4431088 0.4706397 0.4873295 0.4917431 0.4992454 0.5084067 0.6410149 0.6433557 0.6693587 0.6850267 0.8039002 0.8258814 0.8260097 0.8281629 0.8413296 0.8518341 0.8535810 0.8553866 0.8600620 0.8617333 0.8633482 0.8713492 0.8740492 0.8858007 0.9015228 0.9079451 0.9258896 0.9431285 0.9546260 0.9789303 1.0064148 1.0297437 1.0551553 1.0767154 1.1089758 1.1372816 1.1899658 1.2143706 1.2398605 1.2781549 1.3356270 1.3633110 1.3888784 1.4720036 1.4776915 1.5841604 1.5869432 1.6310158 1.6422377 1.6752250 1.7062267 1.7257443 1.7977598 1.8440781 1.8683427 1.9243650 1.9372054 1.9540078 1.9786522 1.9935713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1129.943 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.500 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.44444 0.00000 260 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436900 -3.3429955 -3.3425561 -3.3418639 -3.3346592 -3.3345112 -1.9696645 -1.9696103 -1.9691950 -1.9691802 -1.9690980 -1.9690892 -1.9688751 -1.9688559 -1.9679897 -1.9679742 -1.7209010 -1.7180363 -0.8008361 -0.7907160 -0.5327436 -0.5293853 -0.5237027 -0.5208508 -0.4482649 -0.4265383 -0.1988644 -0.1809180 0.2615820 0.2643701 0.3230915 0.3257914 0.3263511 0.3286051 0.3608200 0.3669014 0.3754524 0.3780782 0.3899365 0.4134482 0.4504433 0.4654248 0.4842350 0.4874220 0.4996826 0.5073942 0.6370033 0.6379313 0.6616564 0.6748252 0.8061255 0.8159543 0.8280492 0.8297694 0.8471566 0.8475887 0.8548856 0.8575162 0.8597894 0.8618887 0.8673178 0.8703182 0.8771450 0.8837880 0.9026188 0.9031881 0.9312995 0.9324021 0.9598584 0.9653097 1.0363162 1.0465200 1.0659394 1.0885124 1.1196834 1.1531917 1.2122904 1.2248496 1.2339470 1.2831841 1.3297050 1.3348276 1.3469229 1.3708530 1.4878085 1.5606359 1.5710449 1.6379121 1.6539485 1.6703751 1.7495936 1.8137690 1.8333250 1.8669659 1.8714785 1.9192217 1.9529553 1.9744344 1.9895160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2089.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1005.517 Mflops Seclr4(Backtransform (CPU)) : 0.040 619.988 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.08333 261 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436901 -3.3429959 -3.3425557 -3.3418641 -3.3346588 -3.3345116 -1.9696687 -1.9696199 -1.9691955 -1.9691791 -1.9690917 -1.9690835 -1.9688737 -1.9688660 -1.9679917 -1.9679816 -1.7209011 -1.7180363 -0.8008380 -0.7907185 -0.5327543 -0.5293397 -0.5237004 -0.5208291 -0.4483129 -0.4265794 -0.1987797 -0.1809250 0.2609380 0.2640627 0.3232903 0.3249303 0.3261194 0.3304755 0.3608461 0.3669446 0.3746071 0.3784558 0.3904090 0.4133038 0.4503959 0.4654787 0.4842266 0.4873900 0.4996555 0.5072328 0.6371591 0.6384519 0.6621330 0.6751933 0.8061279 0.8162456 0.8279759 0.8295841 0.8468462 0.8480210 0.8548995 0.8571437 0.8598816 0.8618613 0.8670081 0.8704206 0.8769517 0.8836335 0.9009632 0.9048305 0.9314223 0.9328650 0.9582515 0.9662618 1.0377490 1.0443644 1.0656014 1.0825968 1.1216909 1.1526097 1.2103304 1.2242252 1.2331352 1.2825712 1.3298106 1.3363657 1.3510460 1.3804326 1.4882183 1.5612519 1.5725677 1.6366964 1.6510698 1.6696805 1.7464581 1.8131215 1.8292784 1.8602117 1.8760748 1.9179411 1.9482815 1.9694611 1.9955474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1296.512 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.44444 0.16667 262 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436898 -3.3429955 -3.3425555 -3.3418636 -3.3346583 -3.3345114 -1.9696671 -1.9696175 -1.9691908 -1.9691671 -1.9690923 -1.9690676 -1.9688699 -1.9688496 -1.9679821 -1.9679749 -1.7209009 -1.7180365 -0.8008423 -0.7907238 -0.5327804 -0.5292145 -0.5236924 -0.5207721 -0.4484430 -0.4266903 -0.1985468 -0.1809442 0.2594016 0.2630408 0.3235177 0.3238296 0.3266870 0.3334918 0.3609164 0.3670333 0.3725726 0.3793097 0.3915863 0.4129087 0.4502713 0.4656367 0.4842105 0.4873125 0.4995925 0.5067923 0.6378273 0.6396764 0.6634501 0.6761696 0.8063251 0.8172535 0.8277062 0.8292012 0.8462850 0.8489075 0.8546847 0.8566840 0.8602912 0.8620287 0.8668557 0.8708307 0.8769265 0.8837742 0.8993961 0.9065063 0.9314334 0.9346272 0.9560090 0.9674061 1.0375095 1.0417672 1.0641285 1.0716182 1.1234432 1.1497281 1.2049743 1.2271201 1.2297868 1.2814344 1.3310096 1.3398696 1.3635786 1.4018864 1.4900723 1.5641203 1.5770984 1.6332725 1.6436703 1.6677342 1.7368913 1.8048970 1.8228570 1.8584598 1.8714401 1.9102105 1.9497498 1.9643162 1.9997179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1900.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.44444 0.25000 263 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436900 -3.3429953 -3.3425556 -3.3418635 -3.3346584 -3.3345114 -1.9696672 -1.9696175 -1.9691818 -1.9691723 -1.9690901 -1.9690741 -1.9688705 -1.9688494 -1.9679858 -1.9679688 -1.7209007 -1.7180368 -0.8008485 -0.7907305 -0.5328138 -0.5290478 -0.5236797 -0.5206953 -0.4486214 -0.4268431 -0.1982255 -0.1809742 0.2576377 0.2614038 0.3229544 0.3239374 0.3277497 0.3366548 0.3610010 0.3670019 0.3700662 0.3803758 0.3930316 0.4123244 0.4500988 0.4658531 0.4841825 0.4871981 0.4995109 0.5061832 0.6390231 0.6411146 0.6652614 0.6774339 0.8068642 0.8187696 0.8272930 0.8285259 0.8453927 0.8494203 0.8542612 0.8561057 0.8602336 0.8618551 0.8663990 0.8708948 0.8761742 0.8838769 0.8987288 0.9078749 0.9302061 0.9368075 0.9550864 0.9681949 1.0283602 1.0455666 1.0544730 1.0694326 1.1217121 1.1439797 1.2008244 1.2246777 1.2342707 1.2805615 1.3335788 1.3437227 1.3797858 1.4251552 1.4948331 1.5713574 1.5838945 1.6282580 1.6354344 1.6647138 1.7219321 1.7816625 1.8278261 1.8509295 1.8575300 1.9097507 1.9520525 1.9660518 1.9971757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2182.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1393.061 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.44444 0.33333 264 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436902 -3.3429952 -3.3425557 -3.3418634 -3.3346585 -3.3345116 -1.9696704 -1.9696227 -1.9691737 -1.9691671 -1.9690852 -1.9690737 -1.9688614 -1.9688449 -1.9679763 -1.9679711 -1.7209005 -1.7180372 -0.8008541 -0.7907384 -0.5328433 -0.5288849 -0.5236647 -0.5206204 -0.4488011 -0.4269962 -0.1978999 -0.1810082 0.2561599 0.2595875 0.3227950 0.3238964 0.3289530 0.3396044 0.3610639 0.3661116 0.3683195 0.3814053 0.3943900 0.4116930 0.4499301 0.4660786 0.4841536 0.4870811 0.4994406 0.5055712 0.6405009 0.6423445 0.6671104 0.6786197 0.8076161 0.8203205 0.8267190 0.8279096 0.8445279 0.8500083 0.8538819 0.8559122 0.8602143 0.8616119 0.8658458 0.8709842 0.8758000 0.8841582 0.8992052 0.9088702 0.9280112 0.9385016 0.9556463 0.9689760 1.0195838 1.0387525 1.0536845 1.0705464 1.1173909 1.1375963 1.1999211 1.2200312 1.2421215 1.2798779 1.3360991 1.3476793 1.3935303 1.4433898 1.5032666 1.5841391 1.5909433 1.6235150 1.6315844 1.6608400 1.7049055 1.7544067 1.8184507 1.8434529 1.8522375 1.9166689 1.9543675 1.9685355 1.9903601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1034.986 Mflops Seclr4(Backtransform (CPU)) : 0.060 404.291 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.44444 0.41667 265 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3436900 -3.3429950 -3.3425553 -3.3418633 -3.3346580 -3.3345114 -1.9696673 -1.9696194 -1.9691705 -1.9691614 -1.9690770 -1.9690666 -1.9688579 -1.9688469 -1.9679710 -1.9679655 -1.7209003 -1.7180374 -0.8008579 -0.7907429 -0.5328631 -0.5287673 -0.5236522 -0.5205659 -0.4489316 -0.4271079 -0.1976587 -0.1810357 0.2552593 0.2581411 0.3229265 0.3237113 0.3298609 0.3418748 0.3610561 0.3643343 0.3679971 0.3821484 0.3953685 0.4111922 0.4498067 0.4662457 0.4841326 0.4869995 0.4993984 0.5051206 0.6418926 0.6429878 0.6685062 0.6794214 0.8084066 0.8217449 0.8263192 0.8273810 0.8436214 0.8503024 0.8541330 0.8559255 0.8601906 0.8613193 0.8654818 0.8708137 0.8755565 0.8842625 0.9005257 0.9090909 0.9260658 0.9395153 0.9565882 0.9698736 1.0139281 1.0299090 1.0569334 1.0713321 1.1131590 1.1330342 1.2010449 1.2163244 1.2482703 1.2792369 1.3373866 1.3511706 1.4017150 1.4539185 1.5118335 1.5921349 1.6028963 1.6223682 1.6331170 1.6581170 1.6895300 1.7292516 1.7968974 1.8410407 1.8588386 1.9221041 1.9580993 1.9667942 1.9862694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 986 128 allocate hpanel 1.0 MB dimensions 986 128 allocate spanelus 1.0 MB dimensions 986 128 allocate slen 1.0 MB dimensions 986 128 allocate x2 1.0 MB dimensions 986 128 allocate legendre 12.5 MB dimensions 986 13 128 allocate al,bl (row) 0.3 MB dimensions 986 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 986 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 986 2 allocate phsc 0.0 MB dimensions 986 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4564.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2178.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1278.114 Mflops Seclr4(Backtransform (CPU)) : 0.040 601.546 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.44444 0.50000 266 MATRIX SIZE 986 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3436900 -3.3429952 -3.3425550 -3.3418626 -3.3346576 -3.3345114 -1.9696656 -1.9696138 -1.9691830 -1.9691466 -1.9690629 -1.9690609 -1.9688544 -1.9688486 -1.9679827 -1.9679552 -1.7209002 -1.7180374 -0.8008594 -0.7907445 -0.5328700 -0.5287247 -0.5236464 -0.5205459 -0.4489789 -0.4271482 -0.1975696 -0.1810464 0.2549775 0.2575765 0.3230713 0.3235613 0.3301921 0.3427751 0.3610105 0.3635595 0.3679654 0.3824173 0.3957284 0.4109988 0.4497640 0.4663051 0.4841260 0.4869721 0.4993857 0.5049538 0.6427195 0.6429211 0.6690241 0.6796954 0.8087531 0.8223749 0.8261546 0.8271147 0.8435242 0.8501663 0.8542495 0.8560376 0.8602437 0.8612751 0.8655793 0.8707270 0.8754329 0.8844414 0.9013768 0.9089386 0.9253778 0.9397884 0.9570384 0.9702498 1.0121612 1.0264689 1.0581977 1.0716054 1.1114491 1.1314359 1.2019181 1.2147541 1.2506362 1.2789126 1.3376824 1.3526359 1.4043048 1.4572700 1.5152926 1.5931762 1.6098355 1.6292370 1.6297556 1.6586683 1.6820510 1.7176088 1.7878167 1.8390367 1.8637182 1.9231815 1.9621921 1.9634053 1.9855571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2140.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.152 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.00000 267 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3434675 -3.3432352 -3.3423184 -3.3420870 -3.3346102 -3.3345595 -1.9696534 -1.9696424 -1.9691946 -1.9691924 -1.9690928 -1.9690927 -1.9688597 -1.9688502 -1.9679909 -1.9679697 -1.7198410 -1.7188816 -0.7985169 -0.7951633 -0.5304205 -0.5289423 -0.5242346 -0.5228659 -0.4406787 -0.4333769 -0.1920044 -0.1859546 0.2607897 0.2617882 0.3244083 0.3254200 0.3276231 0.3284387 0.3659085 0.3684624 0.3751600 0.3763705 0.3968844 0.4055746 0.4562265 0.4611928 0.4829354 0.4840322 0.5012103 0.5038020 0.6384782 0.6386203 0.6647152 0.6692467 0.8085958 0.8117740 0.8281649 0.8288420 0.8477856 0.8478742 0.8559854 0.8572332 0.8603318 0.8608012 0.8692216 0.8703613 0.8781177 0.8808894 0.9004632 0.9008291 0.9325831 0.9327336 0.9604854 0.9622887 1.0427843 1.0492117 1.0670562 1.0778024 1.1293324 1.1404520 1.2241341 1.2298605 1.2459081 1.2698437 1.3256107 1.3286900 1.3545888 1.3621903 1.5299819 1.5607990 1.5791759 1.6101448 1.6588754 1.6594648 1.7649651 1.7946734 1.8319180 1.8523729 1.8847326 1.9041406 1.9655357 1.9787133 1.9947056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4204.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1511.651 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.48148 0.08333 268 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434675 -3.3432349 -3.3423186 -3.3420868 -3.3346097 -3.3345607 -1.9696531 -1.9696426 -1.9691974 -1.9691916 -1.9690972 -1.9690941 -1.9688616 -1.9688410 -1.9679873 -1.9679844 -1.7198412 -1.7188815 -0.7985187 -0.7951654 -0.5304230 -0.5289257 -0.5242148 -0.5228382 -0.4407261 -0.4334220 -0.1919457 -0.1859277 0.2601804 0.2612888 0.3244916 0.3250808 0.3280419 0.3294193 0.3659916 0.3682989 0.3749800 0.3767604 0.3968503 0.4053890 0.4562137 0.4612161 0.4829257 0.4840112 0.5011530 0.5037011 0.6386042 0.6390162 0.6651627 0.6696701 0.8088139 0.8120856 0.8280303 0.8287055 0.8475948 0.8479736 0.8557497 0.8568863 0.8604953 0.8607333 0.8691920 0.8702267 0.8781207 0.8808815 0.9000337 0.9013945 0.9327045 0.9333103 0.9596498 0.9622999 1.0439565 1.0493932 1.0641558 1.0733147 1.1299539 1.1403545 1.2210838 1.2277973 1.2468372 1.2696595 1.3263271 1.3299491 1.3604517 1.3700476 1.5305198 1.5614842 1.5802556 1.6104446 1.6561183 1.6573687 1.7608458 1.7900084 1.8337677 1.8527932 1.8804042 1.8983488 1.9702247 1.9831171 1.9926754 1.9978063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1079.834 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.073 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.07407 0.48148 0.16667 269 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434671 -3.3432348 -3.3423183 -3.3420864 -3.3346091 -3.3345600 -1.9696513 -1.9696399 -1.9691907 -1.9691770 -1.9690843 -1.9690718 -1.9688588 -1.9688377 -1.9679787 -1.9679718 -1.7198411 -1.7188815 -0.7985234 -0.7951703 -0.5304295 -0.5288800 -0.5241574 -0.5227627 -0.4408554 -0.4335442 -0.1917846 -0.1858544 0.2586269 0.2598965 0.3246157 0.3247230 0.3292657 0.3315244 0.3661509 0.3678506 0.3747062 0.3776567 0.3967748 0.4048654 0.4561782 0.4612865 0.4829017 0.4839627 0.5010069 0.5034270 0.6392091 0.6398970 0.6663782 0.6708090 0.8094797 0.8130809 0.8277903 0.8283739 0.8475951 0.8485436 0.8556169 0.8565018 0.8605335 0.8607028 0.8691388 0.8703843 0.8780931 0.8811056 0.8999586 0.9024004 0.9330332 0.9344753 0.9583349 0.9620502 1.0459524 1.0475752 1.0594771 1.0635687 1.1298421 1.1388136 1.2152673 1.2233249 1.2495576 1.2698622 1.3286883 1.3329465 1.3756337 1.3884237 1.5329722 1.5644660 1.5834760 1.6112778 1.6487946 1.6518901 1.7485683 1.7763019 1.8394611 1.8539428 1.8697426 1.8864908 1.9732521 1.9783638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2149.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 1553.995 Mflops Seclr4(Backtransform (CPU)) : 0.040 599.099 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.07407 0.48148 0.25000 270 MATRIX SIZE 989 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434669 -3.3432340 -3.3423181 -3.3420861 -3.3346088 -3.3345598 -1.9696466 -1.9696195 -1.9691682 -1.9691653 -1.9690821 -1.9690752 -1.9688367 -1.9688319 -1.9679594 -1.9679543 -1.7198410 -1.7188816 -0.7985292 -0.7951775 -0.5304372 -0.5288202 -0.5240767 -0.5226603 -0.4410330 -0.4337118 -0.1915628 -0.1857557 0.2566905 0.2579813 0.3245201 0.3248164 0.3309633 0.3339615 0.3660738 0.3673335 0.3745497 0.3787733 0.3967237 0.4040924 0.4561312 0.4613849 0.4828691 0.4838916 0.5008110 0.5030514 0.6402158 0.6410332 0.6680041 0.6722793 0.8106392 0.8147091 0.8274991 0.8280077 0.8472557 0.8486652 0.8554944 0.8565583 0.8604576 0.8607446 0.8690424 0.8704075 0.8781633 0.8812825 0.9004268 0.9037557 0.9329600 0.9354243 0.9579568 0.9620607 1.0372772 1.0444879 1.0557907 1.0618636 1.1269754 1.1347333 1.2111600 1.2193568 1.2536164 1.2708856 1.3322282 1.3366472 1.3937139 1.4089687 1.5390071 1.5719479 1.5889035 1.6124533 1.6392479 1.6448276 1.7302253 1.7564227 1.8402589 1.8458788 1.8609921 1.8854208 1.9697011 1.9774197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 987 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 987 128 allocate hpanel 1.0 MB dimensions 987 128 allocate spanelus 1.0 MB dimensions 987 128 allocate slen 1.0 MB dimensions 987 128 allocate x2 1.0 MB dimensions 987 128 allocate legendre 12.5 MB dimensions 987 13 128 allocate al,bl (row) 0.3 MB dimensions 987 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 987 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 987 2 allocate phsc 0.0 MB dimensions 987 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4578.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2185.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1001.568 Mflops Seclr4(Backtransform (CPU)) : 0.060 397.786 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.33333 271 MATRIX SIZE 987 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434669 -3.3432339 -3.3423177 -3.3420861 -3.3346091 -3.3345599 -1.9696420 -1.9696165 -1.9691699 -1.9691641 -1.9690766 -1.9690736 -1.9688416 -1.9688348 -1.9679634 -1.9679586 -1.7198410 -1.7188818 -0.7985355 -0.7951838 -0.5304432 -0.5287644 -0.5239938 -0.5225591 -0.4412116 -0.4338807 -0.1913400 -0.1856585 0.2549237 0.2560732 0.3245649 0.3248953 0.3326425 0.3362251 0.3654586 0.3670889 0.3745641 0.3798582 0.3967567 0.4032201 0.4560865 0.4614844 0.4828302 0.4838183 0.5006146 0.5026697 0.6413868 0.6421296 0.6695824 0.6736598 0.8120729 0.8163856 0.8270057 0.8274787 0.8467847 0.8486726 0.8549828 0.8560066 0.8602504 0.8604895 0.8684465 0.8700586 0.8781713 0.8813962 0.9015520 0.9051411 0.9315061 0.9354232 0.9587152 0.9628094 1.0271432 1.0338410 1.0585053 1.0642281 1.1222499 1.1294049 1.2097173 1.2166923 1.2580846 1.2722156 1.3357644 1.3402204 1.4087427 1.4255989 1.5488745 1.5850913 1.5962641 1.6139908 1.6310028 1.6380089 1.7094812 1.7337145 1.8201335 1.8293178 1.8710075 1.8956843 1.9696528 1.9779728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 986 128 allocate hpanel 1.0 MB dimensions 986 128 allocate spanelus 1.0 MB dimensions 986 128 allocate slen 1.0 MB dimensions 986 128 allocate x2 1.0 MB dimensions 986 128 allocate legendre 12.5 MB dimensions 986 13 128 allocate al,bl (row) 0.3 MB dimensions 986 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 986 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 986 2 allocate phsc 0.0 MB dimensions 986 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2282.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1404.521 Mflops Seclr4(Backtransform (CPU)) : 0.050 476.376 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.07407 0.48148 0.41667 272 MATRIX SIZE 986 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3434670 -3.3432342 -3.3423178 -3.3420858 -3.3346087 -3.3345596 -1.9696479 -1.9696183 -1.9691713 -1.9691603 -1.9690670 -1.9690660 -1.9688392 -1.9688368 -1.9679617 -1.9679557 -1.7198410 -1.7188819 -0.7985408 -0.7951893 -0.5304475 -0.5287254 -0.5239310 -0.5224848 -0.4413427 -0.4340046 -0.1911758 -0.1855883 0.2537334 0.2546713 0.3246870 0.3249047 0.3338531 0.3378607 0.3647461 0.3669855 0.3746738 0.3806408 0.3968712 0.4024857 0.4560562 0.4615584 0.4828009 0.4837675 0.5004780 0.5023912 0.6423623 0.6428890 0.6707161 0.6746019 0.8131971 0.8177670 0.8264973 0.8269783 0.8464193 0.8485705 0.8549510 0.8559764 0.8601333 0.8602935 0.8680445 0.8697478 0.8780179 0.8815136 0.9028966 0.9063350 0.9297895 0.9347925 0.9598485 0.9638812 1.0198856 1.0253440 1.0611667 1.0660572 1.1180913 1.1252175 1.2099546 1.2149766 1.2616659 1.2732121 1.3381293 1.3429364 1.4178802 1.4356025 1.5584970 1.6002428 1.6033556 1.6157023 1.6287010 1.6346189 1.6900298 1.7116274 1.8006334 1.8156697 1.8830139 1.9056801 1.9712373 1.9792389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2205.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 951.274 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.437 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07407 0.48148 0.50000 273 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3434672 -3.3432345 -3.3423177 -3.3420860 -3.3346096 -3.3345600 -1.9696473 -1.9696223 -1.9691867 -1.9691670 -1.9690654 -1.9690642 -1.9688410 -1.9688379 -1.9679769 -1.9679639 -1.7198410 -1.7188820 -0.7985436 -0.7951917 -0.5304488 -0.5287119 -0.5239081 -0.5224577 -0.4413905 -0.4340500 -0.1911156 -0.1855629 0.2533232 0.2541507 0.3247702 0.3248674 0.3342915 0.3384622 0.3644438 0.3669426 0.3747324 0.3809245 0.3969398 0.4021910 0.4560430 0.4615834 0.4827895 0.4837472 0.5004252 0.5022863 0.6427644 0.6431271 0.6711209 0.6749257 0.8136444 0.8182275 0.8262074 0.8266224 0.8460304 0.8482857 0.8548112 0.8557847 0.8600651 0.8601559 0.8678080 0.8693396 0.8779839 0.8813985 0.9035385 0.9067518 0.9289639 0.9343766 0.9602618 0.9643281 1.0173582 1.0221184 1.0621161 1.0666594 1.1164708 1.1236567 1.2103467 1.2142307 1.2630569 1.2735404 1.3388983 1.3439700 1.4208180 1.4388140 1.5623571 1.6043635 1.6078672 1.6169435 1.6314308 1.6352738 1.6803642 1.7003315 1.7928082 1.8105675 1.8882471 1.9095910 1.9721288 1.9796380 1.9975603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2002.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1001.125 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.00000 274 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448659 -3.3442794 -3.3412383 -3.3406593 -3.3349780 -3.3342086 -1.9698439 -1.9696779 -1.9691170 -1.9691012 -1.9690626 -1.9690322 -1.9689402 -1.9689029 -1.9680242 -1.9680066 -1.7299908 -1.7152130 -0.7974517 -0.7219357 -0.5526415 -0.5209230 -0.5162358 -0.5143558 -0.5143098 -0.4128750 -0.2484766 -0.1720068 0.2596618 0.2804045 0.2920560 0.3038836 0.3071110 0.3383003 0.3444211 0.3536170 0.3889198 0.3970491 0.4042930 0.4069541 0.4195225 0.4935746 0.5226526 0.5292749 0.5316535 0.5320412 0.5909602 0.6808201 0.6962782 0.7154337 0.7842591 0.8265191 0.8293642 0.8380432 0.8477894 0.8483571 0.8498240 0.8558882 0.8559306 0.8637038 0.8671722 0.8690152 0.8736063 0.8787499 0.8810566 0.8890862 0.9370753 0.9530035 0.9693670 0.9909904 1.0229067 1.0364268 1.0427586 1.0463605 1.1118660 1.1218816 1.1257540 1.2249553 1.2292000 1.2628892 1.2662040 1.3328869 1.4070956 1.4278897 1.4758841 1.4914538 1.5579456 1.5798939 1.5829490 1.6392824 1.6750296 1.7199642 1.7540431 1.8090606 1.8730622 1.9210042 1.9264338 1.9500863 1.9746708 1.9802442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2213.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1085.982 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.11111 0.08333 275 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448662 -3.3442792 -3.3412378 -3.3406590 -3.3349786 -3.3342088 -1.9698319 -1.9696720 -1.9691262 -1.9691127 -1.9690665 -1.9690519 -1.9689342 -1.9688963 -1.9680270 -1.9680003 -1.7299905 -1.7152133 -0.7974481 -0.7219370 -0.5526875 -0.5208705 -0.5162340 -0.5143877 -0.5143568 -0.4127109 -0.2486507 -0.1719112 0.2568807 0.2833076 0.2919708 0.3037278 0.3069656 0.3377150 0.3451651 0.3544994 0.3879407 0.3957478 0.4034517 0.4089535 0.4200512 0.4936970 0.5226578 0.5292734 0.5316577 0.5328965 0.5910065 0.6782421 0.6952566 0.7173719 0.7852248 0.8256297 0.8294022 0.8382540 0.8467689 0.8493257 0.8505102 0.8555447 0.8563801 0.8640181 0.8670025 0.8688036 0.8736703 0.8793663 0.8813156 0.8897125 0.9350742 0.9533134 0.9675055 0.9944881 1.0185569 1.0394742 1.0395897 1.0470502 1.1131096 1.1237627 1.1247336 1.2135589 1.2407158 1.2599417 1.2654890 1.3327943 1.4075720 1.4248731 1.4770354 1.5006117 1.5594115 1.5802345 1.5865241 1.6401254 1.6756820 1.7169210 1.7544901 1.8094942 1.8649626 1.9175893 1.9178099 1.9490131 1.9684437 1.9826762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1025.175 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.16667 276 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448666 -3.3442797 -3.3412378 -3.3406588 -3.3349788 -3.3342101 -1.9698345 -1.9696717 -1.9691431 -1.9691217 -1.9690711 -1.9690596 -1.9689236 -1.9688859 -1.9680408 -1.9680072 -1.7299898 -1.7152143 -0.7974381 -0.7219352 -0.5528149 -0.5207215 -0.5162324 -0.5146090 -0.5143589 -0.4122623 -0.2491265 -0.1716516 0.2513055 0.2893138 0.2917396 0.3033112 0.3065919 0.3360426 0.3473021 0.3568427 0.3852453 0.3928635 0.4029157 0.4119717 0.4213611 0.4940341 0.5226468 0.5292796 0.5322218 0.5347313 0.5911353 0.6725173 0.6925245 0.7211308 0.7879033 0.8231147 0.8293489 0.8393151 0.8456971 0.8503784 0.8516013 0.8555291 0.8568824 0.8641077 0.8674102 0.8679860 0.8735781 0.8809776 0.8810116 0.8914704 0.9298967 0.9545824 0.9641846 1.0018451 1.0103514 1.0323336 1.0440354 1.0473950 1.1159349 1.1219021 1.1299795 1.2019335 1.2510580 1.2521404 1.2628108 1.3327383 1.4063816 1.4265507 1.4798278 1.5177765 1.5645463 1.5816928 1.5986239 1.6426503 1.6761521 1.7084936 1.7558793 1.8065009 1.8499258 1.8944202 1.9042816 1.9454680 1.9562942 1.9937161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2096.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 964.548 Mflops Seclr4(Backtransform (CPU)) : 0.030 848.401 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.11111 0.25000 277 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448667 -3.3442797 -3.3412378 -3.3406586 -3.3349780 -3.3342114 -1.9698323 -1.9696717 -1.9691529 -1.9691161 -1.9690616 -1.9690541 -1.9689174 -1.9688836 -1.9680548 -1.9680091 -1.7299888 -1.7152157 -0.7974228 -0.7219341 -0.5529875 -0.5205017 -0.5162300 -0.5149248 -0.5143624 -0.4116482 -0.2497748 -0.1713001 0.2456988 0.2914271 0.2958045 0.3027770 0.3061666 0.3334591 0.3506027 0.3599911 0.3813303 0.3898107 0.4027477 0.4146084 0.4229754 0.4944997 0.5226331 0.5292978 0.5332560 0.5370668 0.5913174 0.6664514 0.6889926 0.7239880 0.7915598 0.8200835 0.8296180 0.8412475 0.8452033 0.8519219 0.8527136 0.8554562 0.8576178 0.8638919 0.8670591 0.8688354 0.8735879 0.8802201 0.8825915 0.8945157 0.9234632 0.9565289 0.9614268 1.0021585 1.0096751 1.0241361 1.0467702 1.0469839 1.1179852 1.1190785 1.1408482 1.1923033 1.2404183 1.2561196 1.2587960 1.3332503 1.4029787 1.4404029 1.4832583 1.5305816 1.5737244 1.5855863 1.6210234 1.6475015 1.6738546 1.6966179 1.7579815 1.7870851 1.8420006 1.8604460 1.8966194 1.9407447 1.9509113 1.9956315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1011 2 allocate phsc 0.0 MB dimensions 1011 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4305.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2152.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1252.563 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.11111 0.33333 278 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448659 -3.3442802 -3.3412386 -3.3406586 -3.3349785 -3.3342115 -1.9698420 -1.9696709 -1.9691415 -1.9691238 -1.9690882 -1.9690515 -1.9689108 -1.9688832 -1.9680593 -1.9680144 -1.7299876 -1.7152171 -0.7974081 -0.7219344 -0.5531602 -0.5202590 -0.5162265 -0.5152632 -0.5143646 -0.4110340 -0.2504220 -0.1709528 0.2411775 0.2911258 0.3015676 0.3022723 0.3060765 0.3302321 0.3547318 0.3631509 0.3766938 0.3872709 0.4027020 0.4165223 0.4244467 0.4949765 0.5226154 0.5293163 0.5344576 0.5393105 0.5915042 0.6616143 0.6856242 0.7250267 0.7954386 0.8166019 0.8299892 0.8430312 0.8457096 0.8529316 0.8538187 0.8552059 0.8580803 0.8627913 0.8671784 0.8707958 0.8733590 0.8790257 0.8835200 0.8982187 0.9171754 0.9588554 0.9596309 0.9948951 1.0151410 1.0185403 1.0447614 1.0484720 1.1140816 1.1218691 1.1553355 1.1848521 1.2255943 1.2546597 1.2568902 1.3340510 1.4006108 1.4606781 1.4862024 1.5383485 1.5841277 1.5923878 1.6450168 1.6604750 1.6672661 1.6851292 1.7526094 1.7605320 1.8143522 1.8559352 1.8974700 1.9360154 1.9477971 1.9867351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1015 2 allocate phsc 0.0 MB dimensions 1015 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2178.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1064.304 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.891 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.11111 0.41667 279 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448659 -3.3442804 -3.3412388 -3.3406586 -3.3349787 -3.3342121 -1.9698419 -1.9696737 -1.9691447 -1.9691445 -1.9690928 -1.9690499 -1.9689131 -1.9688856 -1.9680631 -1.9680267 -1.7299867 -1.7152181 -0.7973968 -0.7219351 -0.5532864 -0.5200610 -0.5162249 -0.5155309 -0.5143671 -0.4105832 -0.2508951 -0.1707009 0.2382827 0.2909113 0.3019184 0.3042128 0.3080639 0.3269849 0.3591949 0.3655158 0.3719141 0.3855759 0.4026943 0.4176575 0.4254473 0.4953239 0.5226027 0.5293297 0.5354410 0.5408945 0.5916429 0.6586458 0.6832465 0.7248664 0.7987623 0.8137064 0.8303693 0.8428443 0.8489412 0.8533264 0.8546529 0.8550522 0.8578587 0.8606448 0.8673745 0.8730871 0.8731529 0.8775647 0.8840195 0.9019225 0.9118418 0.9585894 0.9608888 0.9897056 1.0117033 1.0228518 1.0417092 1.0491056 1.1113604 1.1238204 1.1720865 1.1800872 1.2087346 1.2515719 1.2561843 1.3345242 1.3995295 1.4785437 1.4880527 1.5447181 1.5924344 1.6004491 1.6562022 1.6584710 1.6709817 1.6964028 1.7189492 1.7627085 1.7778030 1.8621724 1.9043900 1.9323478 1.9487443 1.9732157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1046.903 Mflops Seclr4(Backtransform (CPU)) : 0.040 640.090 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.11111 0.50000 280 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3448652 -3.3442800 -3.3412383 -3.3406583 -3.3349784 -3.3342112 -1.9698300 -1.9696716 -1.9691545 -1.9691370 -1.9690836 -1.9690323 -1.9689137 -1.9688825 -1.9680583 -1.9680226 -1.7299862 -1.7152184 -0.7973919 -0.7219354 -0.5533320 -0.5199825 -0.5162234 -0.5156336 -0.5143680 -0.4104161 -0.2510680 -0.1706091 0.2372892 0.2908364 0.3017933 0.3044207 0.3099100 0.3253837 0.3620572 0.3664060 0.3689500 0.3849716 0.4026947 0.4180340 0.4257977 0.4954574 0.5226030 0.5293335 0.5358308 0.5414584 0.5916957 0.6576762 0.6823949 0.7246346 0.8002087 0.8129025 0.8305193 0.8430193 0.8515965 0.8531236 0.8549623 0.8550370 0.8574415 0.8593976 0.8676847 0.8730099 0.8750335 0.8759451 0.8843239 0.9044499 0.9088268 0.9583702 0.9617680 0.9881520 1.0101928 1.0252517 1.0399444 1.0493684 1.1104189 1.1245281 1.1784288 1.1872287 1.1936250 1.2504306 1.2557917 1.3346888 1.3992974 1.4855102 1.4886739 1.5480855 1.5957025 1.6046373 1.6538074 1.6608297 1.6751596 1.6888923 1.7357372 1.7448685 1.7636604 1.8648845 1.9092398 1.9307104 1.9509729 1.9660575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1004.053 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.14815 0.00000 281 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448703 -3.3441007 -3.3414186 -3.3406588 -3.3349585 -3.3342268 -1.9697983 -1.9696533 -1.9691260 -1.9691124 -1.9690671 -1.9690461 -1.9689032 -1.9688713 -1.9679989 -1.9679941 -1.7293059 -1.7152333 -0.7984511 -0.7295444 -0.5536661 -0.5237885 -0.5154189 -0.5141509 -0.5070627 -0.4095920 -0.2459383 -0.1716022 0.2641545 0.2796012 0.2947794 0.3039284 0.3082826 0.3370161 0.3458342 0.3565325 0.3812865 0.3949196 0.4051572 0.4058746 0.4213709 0.4932827 0.5199394 0.5229407 0.5256765 0.5319069 0.5939722 0.6785396 0.6822734 0.7094263 0.7910961 0.8267239 0.8316826 0.8392157 0.8461276 0.8487961 0.8515773 0.8554075 0.8555013 0.8645430 0.8673901 0.8709100 0.8731478 0.8800668 0.8834360 0.8975468 0.9463524 0.9594185 0.9715237 0.9899090 1.0253561 1.0321957 1.0365467 1.0437049 1.1116386 1.1262449 1.1376741 1.2228061 1.2323115 1.2611439 1.2719259 1.3176999 1.4097915 1.4166980 1.4809582 1.4820577 1.5693600 1.5694331 1.6090488 1.6628438 1.6648904 1.7368989 1.7549731 1.8195884 1.8763993 1.9308317 1.9392186 1.9486125 1.9741843 1.9973854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3714.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.070 357.857 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.08333 282 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448705 -3.3441009 -3.3414188 -3.3406592 -3.3349587 -3.3342267 -1.9698092 -1.9696558 -1.9691338 -1.9691036 -1.9690721 -1.9690526 -1.9689114 -1.9688788 -1.9680118 -1.9679868 -1.7293057 -1.7152336 -0.7984488 -0.7295454 -0.5537169 -0.5237227 -0.5154206 -0.5142153 -0.5070647 -0.4094702 -0.2460567 -0.1715475 0.2615022 0.2823517 0.2946622 0.3039216 0.3082055 0.3360926 0.3464086 0.3575371 0.3805994 0.3937988 0.4051107 0.4069723 0.4216593 0.4933749 0.5199311 0.5230509 0.5257790 0.5324377 0.5940276 0.6755227 0.6827085 0.7110760 0.7919691 0.8265184 0.8306429 0.8394518 0.8464102 0.8489383 0.8516454 0.8551810 0.8557518 0.8646024 0.8673405 0.8706097 0.8731775 0.8799470 0.8836176 0.8980667 0.9442941 0.9598344 0.9682999 0.9945736 1.0220863 1.0319709 1.0343402 1.0459393 1.1123918 1.1273774 1.1367535 1.2121376 1.2443527 1.2587297 1.2711746 1.3173160 1.4055447 1.4180524 1.4792305 1.4940962 1.5693694 1.5723610 1.6108677 1.6632714 1.6662326 1.7348527 1.7549110 1.8207230 1.8668563 1.9216262 1.9356475 1.9471380 1.9762828 1.9843354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2172.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 965.624 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.781 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.16667 283 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448705 -3.3441012 -3.3414194 -3.3406591 -3.3349589 -3.3342277 -1.9698142 -1.9696575 -1.9691450 -1.9691225 -1.9690790 -1.9690568 -1.9689129 -1.9688815 -1.9680292 -1.9680010 -1.7293051 -1.7152346 -0.7984413 -0.7295456 -0.5538557 -0.5235396 -0.5154236 -0.5143979 -0.5070678 -0.4091373 -0.2463803 -0.1713988 0.2564160 0.2878184 0.2943662 0.3038994 0.3080020 0.3335560 0.3481328 0.3601111 0.3786426 0.3914201 0.4051402 0.4091005 0.4224357 0.4936155 0.5199186 0.5233171 0.5261635 0.5338576 0.5941897 0.6705377 0.6815313 0.7146439 0.7943775 0.8256549 0.8284928 0.8401337 0.8458817 0.8497987 0.8521865 0.8550815 0.8564298 0.8644839 0.8677803 0.8697327 0.8729283 0.8799814 0.8840589 0.8996038 0.9387266 0.9600984 0.9642820 1.0027791 1.0156543 1.0266214 1.0340812 1.0495649 1.1137168 1.1272351 1.1385622 1.2002949 1.2509448 1.2591348 1.2692948 1.3163792 1.3988361 1.4233357 1.4805705 1.5140671 1.5748283 1.5770761 1.6175886 1.6629968 1.6700329 1.7280250 1.7558387 1.8217916 1.8445291 1.9068772 1.9117738 1.9423972 1.9605456 1.9943771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 961.683 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.25000 284 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448706 -3.3441019 -3.3414196 -3.3406588 -3.3349583 -3.3342288 -1.9698136 -1.9696567 -1.9691462 -1.9691192 -1.9690926 -1.9690519 -1.9689102 -1.9688825 -1.9680363 -1.9679982 -1.7293040 -1.7152358 -0.7984286 -0.7295443 -0.5540434 -0.5232798 -0.5154271 -0.5146566 -0.5070715 -0.4086819 -0.2468220 -0.1711968 0.2514034 0.2931964 0.2945445 0.3038903 0.3077523 0.3298516 0.3508962 0.3634034 0.3756476 0.3889625 0.4052065 0.4111443 0.4234497 0.4939556 0.5199014 0.5235840 0.5269154 0.5356882 0.5944140 0.6662313 0.6789040 0.7178483 0.7978885 0.8240494 0.8266974 0.8415069 0.8454150 0.8509200 0.8531032 0.8550246 0.8573922 0.8640346 0.8682457 0.8697139 0.8727554 0.8798957 0.8846190 0.9023107 0.9318962 0.9571371 0.9650190 1.0060018 1.0131099 1.0204825 1.0338776 1.0526719 1.1131499 1.1236125 1.1478449 1.1908022 1.2405066 1.2639930 1.2706745 1.3160198 1.3944805 1.4347361 1.4825360 1.5306315 1.5840514 1.5879592 1.6320278 1.6606018 1.6751629 1.7168213 1.7585095 1.8033044 1.8322559 1.8727374 1.8992470 1.9354457 1.9563216 1.9951165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1026.759 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.14815 0.33333 285 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448702 -3.3441018 -3.3414196 -3.3406587 -3.3349584 -3.3342294 -1.9698202 -1.9696504 -1.9691494 -1.9691204 -1.9690886 -1.9690508 -1.9689046 -1.9688809 -1.9680476 -1.9680038 -1.7293029 -1.7152372 -0.7984170 -0.7295432 -0.5542299 -0.5230068 -0.5154296 -0.5149294 -0.5070745 -0.4082258 -0.2472638 -0.1709963 0.2473791 0.2934107 0.2995338 0.3041177 0.3075605 0.3253834 0.3544800 0.3665865 0.3718933 0.3869511 0.4052740 0.4126604 0.4244215 0.4942982 0.5198836 0.5237540 0.5279123 0.5373494 0.5946498 0.6635335 0.6759219 0.7195029 0.8018845 0.8209667 0.8263707 0.8437297 0.8451309 0.8519185 0.8540837 0.8548555 0.8576487 0.8622633 0.8681913 0.8713945 0.8729664 0.8793300 0.8847558 0.9057203 0.9256878 0.9536709 0.9676007 1.0002813 1.0133679 1.0210565 1.0332569 1.0544590 1.1085833 1.1224416 1.1610744 1.1838240 1.2270212 1.2611912 1.2744246 1.3167640 1.3921216 1.4509331 1.4838539 1.5412457 1.5936055 1.6036622 1.6539058 1.6573953 1.6816259 1.7040730 1.7608921 1.7675929 1.8179105 1.8494642 1.8988725 1.9288105 1.9573337 1.9841606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2205.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1031.277 Mflops Seclr4(Backtransform (CPU)) : 0.040 640.090 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.14815 0.41667 286 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448699 -3.3441018 -3.3414200 -3.3406588 -3.3349587 -3.3342295 -1.9698235 -1.9696531 -1.9691628 -1.9691404 -1.9690986 -1.9690437 -1.9689066 -1.9688804 -1.9680534 -1.9680214 -1.7293022 -1.7152382 -0.7984084 -0.7295436 -0.5543658 -0.5227976 -0.5154300 -0.5151416 -0.5070764 -0.4078913 -0.2475874 -0.1708505 0.2448020 0.2931744 0.3025218 0.3059986 0.3078904 0.3206936 0.3586200 0.3675455 0.3690156 0.3856187 0.4053199 0.4135455 0.4251008 0.4945505 0.5198678 0.5238367 0.5287891 0.5384319 0.5948252 0.6624277 0.6735513 0.7198325 0.8056047 0.8176341 0.8266421 0.8439423 0.8469456 0.8519627 0.8544964 0.8548670 0.8573321 0.8598592 0.8685005 0.8718143 0.8745918 0.8781786 0.8845439 0.9090733 0.9207318 0.9512162 0.9698206 0.9957758 1.0098618 1.0263580 1.0322911 1.0546791 1.1037622 1.1227643 1.1745670 1.1812809 1.2117153 1.2585973 1.2757861 1.3175968 1.3909448 1.4657295 1.4840803 1.5488611 1.6048702 1.6146331 1.6484596 1.6776277 1.6891545 1.7039624 1.7306320 1.7644972 1.7831251 1.8485335 1.9049195 1.9240472 1.9640861 1.9687872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1010.099 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.14815 0.50000 287 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448696 -3.3441016 -3.3414200 -3.3406587 -3.3349586 -3.3342290 -1.9698264 -1.9696591 -1.9691604 -1.9691345 -1.9691000 -1.9690339 -1.9689081 -1.9688792 -1.9680502 -1.9680143 -1.7293018 -1.7152385 -0.7984046 -0.7295438 -0.5544150 -0.5227186 -0.5154282 -0.5152225 -0.5070768 -0.4077683 -0.2477057 -0.1707974 0.2439171 0.2930848 0.3028486 0.3067920 0.3097540 0.3178583 0.3627465 0.3634264 0.3698429 0.3851427 0.4053372 0.4138353 0.4253436 0.4946451 0.5198626 0.5238602 0.5291472 0.5387944 0.5948920 0.6622291 0.6726247 0.7197701 0.8075204 0.8159883 0.8268189 0.8440098 0.8488757 0.8516333 0.8542314 0.8554347 0.8571956 0.8586861 0.8690201 0.8717420 0.8760579 0.8768451 0.8844146 0.9108901 0.9184924 0.9504723 0.9708405 0.9941240 1.0086145 1.0297378 1.0307885 1.0544341 1.1019197 1.1229921 1.1762411 1.1912202 1.1986307 1.2576087 1.2761054 1.3178941 1.3906353 1.4719712 1.4836800 1.5522514 1.6142307 1.6147848 1.6459626 1.6790416 1.6979806 1.7051188 1.7303631 1.7508474 1.7686133 1.8492365 1.9096803 1.9221367 1.9603018 1.9705433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.00000 288 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448461 -3.3439047 -3.3416186 -3.3406877 -3.3349335 -3.3342496 -1.9697884 -1.9696432 -1.9691390 -1.9691079 -1.9690773 -1.9690470 -1.9688968 -1.9688727 -1.9679972 -1.9679929 -1.7284624 -1.7152839 -0.7996224 -0.7381695 -0.5535706 -0.5267965 -0.5163695 -0.5138575 -0.4980211 -0.4067905 -0.2424854 -0.1711706 0.2690651 0.2789335 0.2984201 0.3045409 0.3097643 0.3349977 0.3464204 0.3590429 0.3734467 0.3928209 0.4030050 0.4087175 0.4233188 0.4919447 0.5156587 0.5164679 0.5211745 0.5313097 0.5980095 0.6674319 0.6749689 0.7050781 0.7966632 0.8257940 0.8337521 0.8414565 0.8449557 0.8472619 0.8526600 0.8533665 0.8555751 0.8649417 0.8674815 0.8716730 0.8727526 0.8810610 0.8874283 0.9055116 0.9513528 0.9661184 0.9729881 0.9891574 1.0077984 1.0309806 1.0486356 1.0489703 1.1100043 1.1281868 1.1550686 1.2223667 1.2327536 1.2569028 1.2768218 1.3065632 1.4073552 1.4106706 1.4732166 1.4856817 1.5623041 1.5859478 1.6375767 1.6388742 1.6933455 1.7497634 1.7751418 1.8224244 1.8880474 1.9366208 1.9398037 1.9574036 1.9748977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.522 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.18519 0.08333 289 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448462 -3.3439047 -3.3416189 -3.3406874 -3.3349330 -3.3342493 -1.9697914 -1.9696407 -1.9691369 -1.9691008 -1.9690745 -1.9690431 -1.9688960 -1.9688719 -1.9680025 -1.9679808 -1.7284621 -1.7152841 -0.7996197 -0.7381687 -0.5536219 -0.5267218 -0.5163700 -0.5139141 -0.4980191 -0.4067094 -0.2425444 -0.1711581 0.2667504 0.2812866 0.2981630 0.3048070 0.3097689 0.3337155 0.3468012 0.3603137 0.3729712 0.3918782 0.4037954 0.4087857 0.4234921 0.4920073 0.5158222 0.5164659 0.5212200 0.5316702 0.5981035 0.6658156 0.6753349 0.7061594 0.7973824 0.8254143 0.8332190 0.8413143 0.8453602 0.8478414 0.8524752 0.8541796 0.8557443 0.8648965 0.8678192 0.8715561 0.8726902 0.8808749 0.8876991 0.9060692 0.9497105 0.9672662 0.9678614 0.9945560 1.0067759 1.0285993 1.0480765 1.0502400 1.1101599 1.1293788 1.1535512 1.2108946 1.2460565 1.2554781 1.2762261 1.3060583 1.4001312 1.4155533 1.4747906 1.4939073 1.5636540 1.5871235 1.6336898 1.6463889 1.6935033 1.7507908 1.7719237 1.8229196 1.8769400 1.9267744 1.9379994 1.9576972 1.9790403 1.9884922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1004.007 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.16667 290 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448467 -3.3439051 -3.3416193 -3.3406875 -3.3349339 -3.3342503 -1.9697932 -1.9696455 -1.9691426 -1.9691129 -1.9690942 -1.9690558 -1.9689006 -1.9688767 -1.9680216 -1.9679884 -1.7284616 -1.7152851 -0.7996156 -0.7381708 -0.5537626 -0.5265181 -0.5163722 -0.5140749 -0.4980137 -0.4064894 -0.2427067 -0.1711243 0.2625382 0.2857297 0.2975586 0.3054253 0.3097748 0.3303615 0.3480097 0.3633936 0.3716459 0.3897659 0.4054219 0.4089628 0.4239582 0.4921729 0.5162478 0.5164565 0.5213925 0.5325905 0.5983658 0.6629859 0.6749846 0.7088461 0.7991896 0.8239706 0.8318285 0.8410459 0.8452042 0.8486209 0.8525776 0.8551209 0.8559449 0.8644008 0.8679876 0.8708512 0.8724998 0.8800396 0.8880122 0.9074696 0.9452417 0.9598054 0.9697247 1.0005836 1.0061120 1.0238674 1.0456915 1.0536503 1.1097664 1.1311248 1.1517980 1.1982530 1.2484746 1.2645405 1.2754009 1.3044378 1.3932239 1.4207993 1.4757369 1.5144611 1.5690598 1.5909927 1.6339328 1.6556453 1.6940604 1.7524020 1.7639020 1.8238307 1.8500861 1.9101514 1.9227198 1.9471029 1.9670866 1.9917511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 982.439 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.18519 0.25000 291 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448466 -3.3439054 -3.3416195 -3.3406878 -3.3349338 -3.3342513 -1.9697958 -1.9696434 -1.9691585 -1.9691186 -1.9691039 -1.9690567 -1.9689124 -1.9688809 -1.9680327 -1.9679979 -1.7284607 -1.7152863 -0.7996067 -0.7381699 -0.5539520 -0.5262336 -0.5163746 -0.5143015 -0.4980054 -0.4061881 -0.2429285 -0.1710780 0.2584380 0.2905769 0.2968989 0.3061213 0.3097864 0.3258106 0.3499773 0.3670652 0.3697370 0.3874257 0.4069679 0.4092092 0.4245752 0.4924077 0.5164276 0.5168046 0.5217645 0.5337087 0.5987359 0.6610707 0.6732886 0.7117666 0.8020961 0.8223052 0.8297828 0.8416587 0.8450249 0.8494902 0.8528451 0.8551044 0.8568566 0.8634235 0.8686081 0.8704658 0.8727566 0.8792066 0.8878033 0.9099287 0.9394459 0.9528883 0.9731841 0.9974281 1.0104664 1.0221836 1.0420479 1.0576908 1.1069424 1.1291257 1.1563906 1.1883067 1.2398505 1.2697899 1.2828341 1.3022029 1.3898273 1.4292637 1.4757714 1.5349620 1.5817830 1.5993031 1.6382653 1.6630760 1.6971182 1.7441442 1.7621537 1.8141126 1.8259687 1.8774158 1.9095880 1.9335205 1.9661601 1.9905482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1009 2 allocate phsc 0.0 MB dimensions 1009 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4891.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2140.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1014.562 Mflops Seclr4(Backtransform (CPU)) : 0.060 424.200 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.18519 0.33333 292 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448463 -3.3439054 -3.3416197 -3.3406877 -3.3349336 -3.3342518 -1.9698033 -1.9696467 -1.9691628 -1.9691258 -1.9691027 -1.9690465 -1.9689093 -1.9688749 -1.9680400 -1.9680005 -1.7284598 -1.7152876 -0.7995980 -0.7381712 -0.5541395 -0.5259426 -0.5163752 -0.5145372 -0.4979971 -0.4058869 -0.2431509 -0.1710317 0.2551345 0.2953953 0.2963850 0.3067892 0.3097933 0.3207153 0.3524179 0.3673947 0.3705233 0.3853815 0.4080584 0.4094564 0.4251808 0.4926508 0.5164070 0.5172811 0.5223296 0.5346245 0.5991191 0.6608189 0.6708049 0.7137499 0.8055499 0.8201204 0.8277914 0.8431204 0.8448104 0.8504753 0.8538566 0.8548506 0.8572245 0.8615027 0.8688614 0.8708819 0.8739127 0.8787189 0.8869219 0.9129885 0.9340556 0.9473684 0.9767950 0.9929314 1.0102895 1.0266958 1.0381633 1.0614814 1.1006154 1.1257731 1.1660799 1.1821597 1.2284475 1.2680194 1.2921561 1.3006715 1.3882898 1.4418541 1.4748547 1.5486855 1.5986720 1.6151216 1.6422997 1.6709987 1.7039477 1.7272913 1.7654289 1.7795889 1.8202103 1.8431257 1.9059176 1.9236784 1.9718586 1.9782159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1048.652 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.41667 293 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448461 -3.3439056 -3.3416197 -3.3406877 -3.3349338 -3.3342518 -1.9697997 -1.9696403 -1.9691674 -1.9691317 -1.9691076 -1.9690469 -1.9689062 -1.9688754 -1.9680456 -1.9680118 -1.7284589 -1.7152884 -0.7995916 -0.7381698 -0.5542753 -0.5257243 -0.5163745 -0.5147165 -0.4979913 -0.4056653 -0.2433140 -0.1709977 0.2530057 0.2959949 0.2997524 0.3076420 0.3097854 0.3156839 0.3548238 0.3651732 0.3729142 0.3839689 0.4086613 0.4096239 0.4256106 0.4928350 0.5163932 0.5175676 0.5228917 0.5351385 0.5994074 0.6620049 0.6681849 0.7145643 0.8095429 0.8171330 0.8268005 0.8444736 0.8448703 0.8511096 0.8540366 0.8548903 0.8568845 0.8591717 0.8695881 0.8708230 0.8760281 0.8782715 0.8855376 0.9158451 0.9300536 0.9437823 0.9803637 0.9892294 1.0090823 1.0315931 1.0354886 1.0641743 1.0933908 1.1239390 1.1707481 1.1866406 1.2151506 1.2662542 1.2965709 1.3006671 1.3874105 1.4544611 1.4728835 1.5577026 1.6134709 1.6333246 1.6393324 1.6857286 1.7106169 1.7143429 1.7466225 1.7705720 1.7938143 1.8335998 1.9089991 1.9171526 1.9609212 1.9852305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1040.708 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.042 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.18519 0.50000 294 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448463 -3.3439055 -3.3416195 -3.3406875 -3.3349335 -3.3342520 -1.9697995 -1.9696397 -1.9691720 -1.9691318 -1.9691077 -1.9690450 -1.9689060 -1.9688842 -1.9680444 -1.9680091 -1.7284585 -1.7152887 -0.7995884 -0.7381696 -0.5543242 -0.5256431 -0.5163740 -0.5147837 -0.4979895 -0.4055837 -0.2433737 -0.1709854 0.2522723 0.2958808 0.3017412 0.3088468 0.3096883 0.3126001 0.3560233 0.3640438 0.3737982 0.3834523 0.4088544 0.4096767 0.4257683 0.4929025 0.5163877 0.5176614 0.5231363 0.5352900 0.5995144 0.6631970 0.6665972 0.7147103 0.8133439 0.8137321 0.8266638 0.8444375 0.8456534 0.8515394 0.8533725 0.8557307 0.8561368 0.8582236 0.8699629 0.8705854 0.8774220 0.8777865 0.8845915 0.9171331 0.9284596 0.9425505 0.9820801 0.9874867 1.0086288 1.0329199 1.0354153 1.0651876 1.0901656 1.1234041 1.1702966 1.1980205 1.2029069 1.2655321 1.2976672 1.3009628 1.3871207 1.4606460 1.4709484 1.5613768 1.6248059 1.6294792 1.6446548 1.6884870 1.7142498 1.7222065 1.7276432 1.7697809 1.7778102 1.8328549 1.9126711 1.9148086 1.9523188 1.9976959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 991 2 allocate phsc 0.0 MB dimensions 991 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4055.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2162.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1224.204 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.130 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.22222 0.00000 295 MATRIX SIZE 991 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447940 -3.3436934 -3.3418350 -3.3407442 -3.3349039 -3.3342765 -1.9697671 -1.9696289 -1.9691334 -1.9691025 -1.9690918 -1.9690462 -1.9688848 -1.9688647 -1.9679882 -1.9679875 -1.7274861 -1.7153810 -0.8008699 -0.7472741 -0.5525522 -0.5294370 -0.5173660 -0.5137411 -0.4891485 -0.4049763 -0.2380554 -0.1708108 0.2731630 0.2783803 0.3027102 0.3064261 0.3116500 0.3321499 0.3465470 0.3577196 0.3696127 0.3911608 0.4006609 0.4122808 0.4254554 0.4891169 0.5096052 0.5123339 0.5171861 0.5299591 0.6025081 0.6544893 0.6706344 0.7004459 0.8005424 0.8268727 0.8344336 0.8425819 0.8453594 0.8453603 0.8510538 0.8534220 0.8564556 0.8647516 0.8679810 0.8715268 0.8728718 0.8820623 0.8921388 0.9124561 0.9497000 0.9706822 0.9762163 0.9868499 0.9938735 1.0312976 1.0560728 1.0641702 1.1110169 1.1273773 1.1777732 1.2237336 1.2288484 1.2497083 1.2815666 1.3005903 1.4014635 1.4096992 1.4655485 1.4891807 1.5632319 1.6026505 1.6142154 1.6653205 1.7214835 1.7590271 1.8072780 1.8258962 1.8949687 1.9230645 1.9438188 1.9732408 1.9828197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.22222 0.08333 296 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447942 -3.3436936 -3.3418354 -3.3407445 -3.3349037 -3.3342770 -1.9697717 -1.9696356 -1.9691452 -1.9691047 -1.9691010 -1.9690520 -1.9688939 -1.9688737 -1.9680065 -1.9679808 -1.7274860 -1.7153812 -0.8008687 -0.7472758 -0.5526016 -0.5293591 -0.5173673 -0.5137875 -0.4891494 -0.4049316 -0.2380592 -0.1708362 0.2716850 0.2798620 0.3021499 0.3070607 0.3117475 0.3304388 0.3467649 0.3591938 0.3694978 0.3902110 0.4013335 0.4123636 0.4255636 0.4891687 0.5097455 0.5123275 0.5171984 0.5301212 0.6026566 0.6539268 0.6710050 0.7011204 0.8007956 0.8262353 0.8343911 0.8421328 0.8444517 0.8465852 0.8509896 0.8538466 0.8562203 0.8644566 0.8679603 0.8713806 0.8726293 0.8814498 0.8920673 0.9128670 0.9485888 0.9673765 0.9748754 0.9880344 0.9974877 1.0296113 1.0539431 1.0661522 1.1097725 1.1294802 1.1747465 1.2101188 1.2428347 1.2506598 1.2810961 1.3007767 1.3964207 1.4134930 1.4679721 1.4951030 1.5645381 1.6027780 1.6157788 1.6687494 1.7207076 1.7604179 1.8031430 1.8258374 1.8819705 1.9166120 1.9438548 1.9752819 1.9830553 1.9872853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1519.702 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.11111 0.22222 0.16667 297 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447944 -3.3436940 -3.3418352 -3.3407445 -3.3349040 -3.3342775 -1.9697771 -1.9696400 -1.9691552 -1.9691098 -1.9691058 -1.9690506 -1.9688953 -1.9688712 -1.9680144 -1.9679846 -1.7274855 -1.7153821 -0.8008662 -0.7472782 -0.5527362 -0.5291445 -0.5173692 -0.5139175 -0.4891502 -0.4048097 -0.2380697 -0.1709052 0.2689916 0.2826989 0.3011321 0.3082712 0.3119992 0.3262449 0.3475058 0.3620737 0.3696941 0.3879789 0.4027281 0.4125811 0.4258602 0.4893199 0.5101304 0.5123115 0.5172778 0.5305076 0.6030762 0.6529676 0.6714810 0.7029942 0.8017661 0.8246680 0.8336963 0.8412022 0.8443379 0.8477766 0.8513670 0.8545796 0.8565748 0.8638486 0.8683849 0.8712607 0.8726413 0.8804120 0.8919212 0.9142532 0.9457528 0.9591464 0.9761062 0.9879273 1.0047007 1.0257430 1.0526320 1.0673689 1.1069553 1.1333895 1.1685661 1.1969356 1.2445542 1.2627757 1.2806216 1.3020135 1.3916243 1.4178508 1.4694145 1.5140574 1.5692126 1.6043631 1.6201739 1.6776120 1.7188146 1.7642286 1.7914390 1.8253021 1.8538574 1.8997278 1.9350905 1.9606414 1.9772414 1.9887480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 955.241 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.22222 0.25000 298 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447943 -3.3436937 -3.3418349 -3.3407444 -3.3349039 -3.3342781 -1.9697711 -1.9696364 -1.9691636 -1.9691086 -1.9691072 -1.9690508 -1.9688956 -1.9688675 -1.9680236 -1.9679897 -1.7274846 -1.7153831 -0.8008603 -0.7472789 -0.5529172 -0.5288478 -0.5173713 -0.5141002 -0.4891497 -0.4046416 -0.2380838 -0.1709997 0.2662673 0.2860484 0.3002095 0.3093767 0.3123121 0.3210596 0.3486049 0.3637233 0.3715775 0.3852866 0.4040578 0.4128291 0.4262581 0.4895369 0.5106446 0.5122935 0.5174676 0.5308919 0.6036662 0.6526841 0.6713531 0.7054604 0.8033387 0.8228488 0.8323914 0.8411760 0.8443732 0.8488929 0.8520073 0.8547594 0.8572711 0.8627481 0.8688358 0.8710942 0.8733318 0.8792770 0.8911513 0.9165513 0.9420919 0.9508583 0.9782471 0.9878875 1.0077690 1.0254364 1.0532356 1.0666978 1.1025649 1.1340064 1.1658582 1.1873598 1.2391355 1.2716034 1.2823207 1.3059550 1.3903675 1.4237377 1.4680904 1.5380975 1.5793988 1.6098177 1.6267145 1.6877840 1.7177100 1.7683463 1.7746561 1.8177499 1.8272538 1.8719367 1.9234732 1.9391763 1.9795698 1.9864294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2133.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1058.597 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.22222 0.33333 299 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447946 -3.3436940 -3.3418353 -3.3407447 -3.3349040 -3.3342787 -1.9697753 -1.9696405 -1.9691658 -1.9691226 -1.9691180 -1.9690541 -1.9689040 -1.9688761 -1.9680351 -1.9679953 -1.7274837 -1.7153843 -0.8008549 -0.7472817 -0.5530958 -0.5285488 -0.5173733 -0.5142897 -0.4891502 -0.4044744 -0.2380979 -0.1710945 0.2639799 0.2897656 0.2995001 0.3098193 0.3125502 0.3161669 0.3496764 0.3640015 0.3746229 0.3826864 0.4049797 0.4130206 0.4266461 0.4897640 0.5111338 0.5122684 0.5177728 0.5310772 0.6042600 0.6533404 0.6707410 0.7075895 0.8049957 0.8208468 0.8305742 0.8414464 0.8443192 0.8499679 0.8528717 0.8543486 0.8574219 0.8606878 0.8691001 0.8707581 0.8750078 0.8781350 0.8895893 0.9190667 0.9385316 0.9439866 0.9792829 0.9893454 1.0053107 1.0306728 1.0533201 1.0667842 1.0952403 1.1301958 1.1663919 1.1856177 1.2305321 1.2737282 1.2841643 1.3120312 1.3904605 1.4332509 1.4653697 1.5557302 1.5970340 1.6215221 1.6348724 1.6940330 1.7204834 1.7490742 1.7758866 1.7887425 1.8238638 1.8383286 1.9173760 1.9232440 1.9722250 1.9881441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3815.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2192.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1360.133 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.22222 0.41667 300 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447943 -3.3436940 -3.3418354 -3.3407455 -3.3349038 -3.3342788 -1.9697815 -1.9696377 -1.9691791 -1.9691192 -1.9691130 -1.9690553 -1.9689153 -1.9688756 -1.9680310 -1.9679919 -1.7274829 -1.7153852 -0.8008503 -0.7472818 -0.5532244 -0.5283274 -0.5173741 -0.5144326 -0.4891496 -0.4043521 -0.2381081 -0.1711638 0.2624645 0.2935175 0.2989387 0.3082558 0.3125629 0.3137418 0.3503976 0.3640957 0.3770660 0.3807119 0.4054621 0.4131313 0.4269256 0.4899379 0.5114692 0.5122462 0.5180925 0.5310748 0.6047010 0.6543628 0.6701447 0.7088368 0.8065539 0.8191770 0.8293006 0.8418651 0.8445159 0.8511300 0.8537628 0.8540042 0.8568580 0.8589709 0.8693670 0.8709966 0.8767698 0.8778736 0.8873381 0.9210006 0.9364861 0.9393930 0.9793306 0.9921984 1.0022669 1.0360940 1.0520171 1.0700362 1.0856827 1.1267301 1.1642113 1.1942749 1.2195415 1.2742239 1.2844786 1.3166190 1.3904591 1.4443420 1.4613787 1.5656703 1.6111421 1.6386046 1.6471201 1.6963168 1.7155866 1.7332900 1.7640728 1.7833048 1.8080715 1.8224057 1.9132879 1.9184473 1.9558027 1.9997581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1010 2 allocate phsc 0.0 MB dimensions 1010 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2453.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2146.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1048.652 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.187 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.22222 0.50000 301 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447942 -3.3436938 -3.3418353 -3.3407449 -3.3349039 -3.3342792 -1.9697742 -1.9696386 -1.9691822 -1.9691338 -1.9691227 -1.9690458 -1.9689140 -1.9688725 -1.9680320 -1.9680095 -1.7274825 -1.7153855 -0.8008486 -0.7472828 -0.5532705 -0.5282460 -0.5173739 -0.5144862 -0.4891490 -0.4043064 -0.2381118 -0.1711892 0.2619347 0.2956963 0.2984773 0.3065553 0.3125423 0.3134783 0.3506388 0.3641701 0.3779942 0.3799348 0.4055993 0.4131690 0.4270295 0.4900020 0.5115882 0.5122404 0.5182375 0.5310414 0.6048652 0.6548465 0.6699110 0.7092044 0.8072870 0.8185296 0.8290135 0.8420566 0.8441845 0.8525039 0.8525204 0.8548298 0.8558747 0.8585863 0.8695185 0.8708792 0.8769454 0.8790045 0.8858435 0.9216327 0.9366012 0.9369538 0.9791633 0.9938263 1.0007372 1.0383751 1.0513011 1.0763256 1.0767903 1.1255542 1.1629263 1.2052044 1.2085758 1.2743012 1.2844823 1.3181715 1.3903784 1.4515878 1.4571606 1.5692966 1.6156739 1.6441359 1.6619599 1.6947039 1.7025367 1.7341492 1.7559475 1.7892350 1.7912989 1.8216743 1.9098680 1.9214925 1.9471174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.25926 0.00000 302 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447149 -3.3434702 -3.3420640 -3.3408287 -3.3348700 -3.3343084 -1.9697529 -1.9696242 -1.9691607 -1.9691209 -1.9691083 -1.9690495 -1.9688841 -1.9688722 -1.9679975 -1.9679942 -1.7264065 -1.7155419 -0.8020747 -0.7564120 -0.5508113 -0.5314104 -0.5184953 -0.5139017 -0.4805898 -0.4044772 -0.2326553 -0.1706667 0.2747924 0.2775785 0.3073755 0.3102298 0.3144011 0.3287902 0.3469067 0.3517033 0.3715236 0.3897192 0.3983127 0.4162732 0.4277092 0.4849063 0.5049855 0.5076570 0.5135403 0.5275892 0.6070948 0.6443219 0.6662043 0.6952236 0.8025436 0.8293708 0.8343219 0.8409951 0.8433263 0.8473086 0.8488189 0.8537471 0.8567967 0.8641155 0.8683957 0.8702636 0.8738058 0.8826026 0.8964583 0.9175561 0.9443058 0.9681238 0.9736483 0.9802197 0.9983844 1.0312469 1.0643873 1.0777453 1.1182296 1.1237716 1.2042697 1.2206935 1.2279987 1.2404388 1.2865020 1.2993390 1.3976312 1.4071426 1.4592750 1.4936580 1.5718542 1.5815450 1.6269588 1.6906367 1.7438964 1.7741186 1.8373093 1.8390789 1.8903417 1.9008241 1.9503438 1.9813697 1.9894363 1.9971972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2141.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 980.174 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.08333 303 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447148 -3.3434702 -3.3420637 -3.3408286 -3.3348697 -3.3343085 -1.9697507 -1.9696206 -1.9691570 -1.9691174 -1.9691040 -1.9690531 -1.9688841 -1.9688714 -1.9679982 -1.9679768 -1.7264065 -1.7155420 -0.8020737 -0.7564126 -0.5508568 -0.5313313 -0.5184960 -0.5139350 -0.4805959 -0.4044601 -0.2326129 -0.1707203 0.2748328 0.2776519 0.3066353 0.3109003 0.3146217 0.3266192 0.3470451 0.3533785 0.3718150 0.3886344 0.3989260 0.4164335 0.4277608 0.4849749 0.5050874 0.5076524 0.5135336 0.5275679 0.6073127 0.6442870 0.6667673 0.6956757 0.8026636 0.8288077 0.8344987 0.8407547 0.8432957 0.8475484 0.8490920 0.8540926 0.8569686 0.8639549 0.8684518 0.8704581 0.8737562 0.8822400 0.8962896 0.9180998 0.9435024 0.9661800 0.9708978 0.9833845 1.0007654 1.0309654 1.0591140 1.0819026 1.1127483 1.1293350 1.1952688 1.2130008 1.2351367 1.2467864 1.2861733 1.3010292 1.3949012 1.4102225 1.4625371 1.4970388 1.5732727 1.5835847 1.6273108 1.6935134 1.7424124 1.7756718 1.8338204 1.8371750 1.8781923 1.8962318 1.9534439 1.9753613 1.9863474 1.9970595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2102.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 990.524 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.16667 304 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447149 -3.3434700 -3.3420638 -3.3408286 -3.3348697 -3.3343085 -1.9697495 -1.9696231 -1.9691568 -1.9691160 -1.9691019 -1.9690467 -1.9688845 -1.9688714 -1.9680004 -1.9679733 -1.7264060 -1.7155427 -0.8020720 -0.7564149 -0.5509801 -0.5311147 -0.5184992 -0.5140304 -0.4806122 -0.4044141 -0.2324963 -0.1708671 0.2744472 0.2784697 0.3052695 0.3120703 0.3151299 0.3216985 0.3475604 0.3565008 0.3730179 0.3860443 0.4000964 0.4168369 0.4279033 0.4851664 0.5053664 0.5076361 0.5135368 0.5274678 0.6079165 0.6444426 0.6680457 0.6970127 0.8027846 0.8270580 0.8349719 0.8398773 0.8433672 0.8481065 0.8498236 0.8546260 0.8574276 0.8632869 0.8690894 0.8706597 0.8735521 0.8809825 0.8956744 0.9193596 0.9413136 0.9594961 0.9707589 0.9865023 1.0059533 1.0299168 1.0530708 1.0856151 1.1061103 1.1359157 1.1811025 1.2012016 1.2418218 1.2557285 1.2858132 1.3075212 1.3933062 1.4136940 1.4658783 1.5112994 1.5772139 1.5891883 1.6294163 1.7010051 1.7383753 1.7800197 1.8197330 1.8341064 1.8534917 1.8827911 1.9498980 1.9593662 1.9877608 1.9975182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5605.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1446.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 838.341 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.11111 0.25926 0.25000 305 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447151 -3.3434700 -3.3420636 -3.3408293 -3.3348701 -3.3343094 -1.9697526 -1.9696299 -1.9691775 -1.9691255 -1.9691102 -1.9690552 -1.9688910 -1.9688684 -1.9680164 -1.9679848 -1.7264052 -1.7155438 -0.8020706 -0.7564193 -0.5511458 -0.5308189 -0.5185041 -0.5141654 -0.4806354 -0.4043519 -0.2323360 -0.1710691 0.2734074 0.2805112 0.3037388 0.3130310 0.3148335 0.3171581 0.3481459 0.3591372 0.3754952 0.3827942 0.4010414 0.4173305 0.4280942 0.4854358 0.5057405 0.5076105 0.5135910 0.5272095 0.6087483 0.6451475 0.6693397 0.6990321 0.8027708 0.8251126 0.8341427 0.8391666 0.8433778 0.8487832 0.8505961 0.8544873 0.8580187 0.8619913 0.8691587 0.8709474 0.8735208 0.8797228 0.8941558 0.9209862 0.9383093 0.9525846 0.9712877 0.9889243 1.0095186 1.0296387 1.0517016 1.0843078 1.1006569 1.1384096 1.1697234 1.1932579 1.2419987 1.2616058 1.2854990 1.3184790 1.3949615 1.4175768 1.4643746 1.5352277 1.5838911 1.5976554 1.6351825 1.7102046 1.7332676 1.7855000 1.7979228 1.8167990 1.8377575 1.8628874 1.9387986 1.9429798 1.9838761 1.9954134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1037.998 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.33333 306 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447153 -3.3434698 -3.3420638 -3.3408291 -3.3348700 -3.3343100 -1.9697505 -1.9696281 -1.9691730 -1.9691306 -1.9691111 -1.9690574 -1.9688895 -1.9688693 -1.9680256 -1.9679866 -1.7264043 -1.7155448 -0.8020677 -0.7564213 -0.5513075 -0.5305218 -0.5185074 -0.5143045 -0.4806570 -0.4042894 -0.2321742 -0.1712724 0.2722312 0.2835284 0.3016973 0.3101512 0.3144323 0.3170723 0.3484250 0.3612490 0.3785774 0.3794779 0.4014892 0.4177661 0.4283034 0.4857208 0.5061164 0.5075845 0.5137193 0.5268106 0.6095844 0.6463191 0.6703601 0.7011649 0.8026769 0.8234915 0.8327250 0.8390055 0.8435915 0.8500077 0.8517162 0.8541632 0.8581410 0.8603801 0.8694400 0.8711053 0.8743876 0.8791699 0.8922956 0.9221452 0.9358787 0.9473938 0.9717466 0.9917763 1.0088766 1.0328552 1.0542716 1.0794522 1.0951363 1.1349695 1.1625355 1.1937849 1.2371003 1.2653734 1.2847380 1.3287297 1.3975223 1.4249505 1.4601903 1.5569979 1.5948854 1.6110431 1.6452731 1.7157181 1.7297148 1.7655598 1.7913369 1.7966232 1.8283376 1.8432246 1.9263538 1.9327875 1.9740325 1.9917297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5605.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1004.007 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.25926 0.41667 307 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447150 -3.3434701 -3.3420636 -3.3408292 -3.3348696 -3.3343102 -1.9697551 -1.9696262 -1.9691735 -1.9691290 -1.9691130 -1.9690545 -1.9688890 -1.9688676 -1.9680191 -1.9679776 -1.7264036 -1.7155457 -0.8020653 -0.7564240 -0.5514238 -0.5303033 -0.5185097 -0.5144091 -0.4806722 -0.4042441 -0.2320548 -0.1714220 0.2713551 0.2871188 0.2984696 0.3073771 0.3150313 0.3175009 0.3483965 0.3631141 0.3765235 0.3812323 0.4015294 0.4180541 0.4284628 0.4859398 0.5063870 0.5075620 0.5138737 0.5264219 0.6101997 0.6474003 0.6710774 0.7027185 0.8024043 0.8224153 0.8315502 0.8388464 0.8437858 0.8511910 0.8530537 0.8540860 0.8572357 0.8592427 0.8695840 0.8715962 0.8751151 0.8799111 0.8900527 0.9217688 0.9354616 0.9441008 0.9719841 0.9947847 1.0063912 1.0368880 1.0592322 1.0733571 1.0893457 1.1306637 1.1579269 1.2006445 1.2296964 1.2678950 1.2836899 1.3348775 1.3990906 1.4353956 1.4541195 1.5688285 1.6033840 1.6352114 1.6584809 1.7111305 1.7207810 1.7416905 1.7807569 1.7981740 1.8137195 1.8340617 1.9162218 1.9334639 1.9576710 1.9925641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1088.224 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.25926 0.50000 308 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447150 -3.3434701 -3.3420635 -3.3408297 -3.3348696 -3.3343099 -1.9697547 -1.9696238 -1.9691741 -1.9691303 -1.9691128 -1.9690452 -1.9689012 -1.9688693 -1.9680211 -1.9679775 -1.7264033 -1.7155459 -0.8020640 -0.7564241 -0.5514654 -0.5302228 -0.5185108 -0.5144479 -0.4806775 -0.4042264 -0.2320108 -0.1714770 0.2710341 0.2895226 0.2959927 0.3066109 0.3152525 0.3176748 0.3483360 0.3640129 0.3752677 0.3822205 0.4014752 0.4181499 0.4285228 0.4860208 0.5064833 0.5075538 0.5139428 0.5262562 0.6104203 0.6478378 0.6713572 0.7032777 0.8023575 0.8221701 0.8313061 0.8385979 0.8438683 0.8517847 0.8531514 0.8545442 0.8558700 0.8591510 0.8696943 0.8715992 0.8750566 0.8810567 0.8887543 0.9212212 0.9358630 0.9428759 0.9720677 0.9964860 1.0049673 1.0386286 1.0639990 1.0683614 1.0866641 1.1290306 1.1562536 1.2056152 1.2249077 1.2688658 1.2831529 1.3368067 1.3995436 1.4453602 1.4462375 1.5724916 1.6060078 1.6531424 1.6677873 1.7015046 1.7063688 1.7387498 1.7809797 1.7927869 1.8105270 1.8313077 1.9127889 1.9386791 1.9463597 1.9931237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1015.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.29630 0.00000 309 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446089 -3.3432364 -3.3423020 -3.3409392 -3.3348323 -3.3343434 -1.9697273 -1.9696149 -1.9691802 -1.9691300 -1.9691076 -1.9690517 -1.9688843 -1.9688736 -1.9679955 -1.9679872 -1.7252560 -1.7157837 -0.8030948 -0.7652145 -0.5485334 -0.5325749 -0.5197963 -0.5144329 -0.4723767 -0.4054334 -0.2263833 -0.1709232 0.2732737 0.2759859 0.3120999 0.3139772 0.3200984 0.3257290 0.3462150 0.3480298 0.3747229 0.3882878 0.3961376 0.4201123 0.4301334 0.4798954 0.5014768 0.5026451 0.5099283 0.5241027 0.6115433 0.6371613 0.6623412 0.6895566 0.8038337 0.8326416 0.8331728 0.8385742 0.8416152 0.8464043 0.8507227 0.8541758 0.8573893 0.8636153 0.8688393 0.8695282 0.8745142 0.8831420 0.9001863 0.9207892 0.9388961 0.9537286 0.9708042 0.9826687 1.0070867 1.0296698 1.0720294 1.0893104 1.1183976 1.1312366 1.2092878 1.2230914 1.2316035 1.2445526 1.2917485 1.3017045 1.3930883 1.4046259 1.4529459 1.5035286 1.5568259 1.5854424 1.6437193 1.7117150 1.7563101 1.7962839 1.8553744 1.8659013 1.8765032 1.8812738 1.9435731 1.9771403 1.9933960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1149.017 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.29630 0.08333 310 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446090 -3.3432368 -3.3423021 -3.3409393 -3.3348321 -3.3343436 -1.9697284 -1.9696155 -1.9691665 -1.9691398 -1.9691056 -1.9690563 -1.9688871 -1.9688764 -1.9679961 -1.9679750 -1.7252559 -1.7157838 -0.8030949 -0.7652153 -0.5485738 -0.5324984 -0.5197983 -0.5144535 -0.4723914 -0.4054363 -0.2263070 -0.1709924 0.2733167 0.2761482 0.3114750 0.3144007 0.3201198 0.3235729 0.3477008 0.3486221 0.3751207 0.3870132 0.3967566 0.4203602 0.4300921 0.4799795 0.5015412 0.5026384 0.5099036 0.5239462 0.6118248 0.6373910 0.6629720 0.6899198 0.8037239 0.8312193 0.8343461 0.8384962 0.8416034 0.8467586 0.8503760 0.8542473 0.8576058 0.8635712 0.8689192 0.8693002 0.8742618 0.8827508 0.8997009 0.9211559 0.9381684 0.9547356 0.9668203 0.9868002 1.0071654 1.0301688 1.0658677 1.0935900 1.1137458 1.1356749 1.1981613 1.2208138 1.2325065 1.2521988 1.2915992 1.3049702 1.3927419 1.4067546 1.4571894 1.5041893 1.5600108 1.5867148 1.6432543 1.7135706 1.7546580 1.7978925 1.8537281 1.8564399 1.8719295 1.8784358 1.9446148 1.9759778 1.9883176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1824.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 995.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.29630 0.16667 311 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446087 -3.3432367 -3.3423018 -3.3409394 -3.3348321 -3.3343435 -1.9697306 -1.9696145 -1.9691627 -1.9691273 -1.9691005 -1.9690534 -1.9688865 -1.9688719 -1.9679958 -1.9679744 -1.7252554 -1.7157845 -0.8030948 -0.7652178 -0.5486827 -0.5322878 -0.5198033 -0.5145133 -0.4724299 -0.4054449 -0.2260978 -0.1711823 0.2732155 0.2769269 0.3098221 0.3152977 0.3178596 0.3214692 0.3487548 0.3517683 0.3764865 0.3840332 0.3977906 0.4210282 0.4299811 0.4802203 0.5017263 0.5026202 0.5098509 0.5235008 0.6126005 0.6381260 0.6646086 0.6910254 0.8033031 0.8292543 0.8353340 0.8377784 0.8418232 0.8474607 0.8503035 0.8547002 0.8581336 0.8631038 0.8690785 0.8696871 0.8739707 0.8819574 0.8985565 0.9218744 0.9368084 0.9556498 0.9621890 0.9921381 1.0081808 1.0314004 1.0564643 1.0987555 1.1057781 1.1419262 1.1823340 1.2077472 1.2415539 1.2581017 1.2916146 1.3156394 1.3943364 1.4094768 1.4654364 1.5104579 1.5685611 1.5897154 1.6433457 1.7180125 1.7504567 1.8021582 1.8353241 1.8422257 1.8627171 1.8718395 1.9436671 1.9662006 1.9843125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.25000 312 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446093 -3.3432370 -3.3423018 -3.3409396 -3.3348319 -3.3343442 -1.9697354 -1.9696227 -1.9691795 -1.9691351 -1.9691081 -1.9690543 -1.9688899 -1.9688682 -1.9679978 -1.9679824 -1.7252546 -1.7157855 -0.8030945 -0.7652233 -0.5488278 -0.5320015 -0.5198106 -0.5145988 -0.4724835 -0.4054574 -0.2258094 -0.1714446 0.2727897 0.2786618 0.3065205 0.3138248 0.3164168 0.3218660 0.3493299 0.3552586 0.3789292 0.3803290 0.3983837 0.4219138 0.4298099 0.4805572 0.5019827 0.5025924 0.5098049 0.5228219 0.6136513 0.6393150 0.6666714 0.6927635 0.8024074 0.8271031 0.8353900 0.8366571 0.8420163 0.8484810 0.8506886 0.8545589 0.8587397 0.8618763 0.8690323 0.8705404 0.8734474 0.8809263 0.8967504 0.9219248 0.9360002 0.9521555 0.9628871 0.9942649 1.0109912 1.0325070 1.0505374 1.0972940 1.1007846 1.1438118 1.1688362 1.1996735 1.2475168 1.2579222 1.2918364 1.3307841 1.3982607 1.4127406 1.4676772 1.5284049 1.5811147 1.5934240 1.6468229 1.7227584 1.7452215 1.8011200 1.8132736 1.8192693 1.8565873 1.8618178 1.9377062 1.9550692 1.9778330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1019.219 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.33333 313 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446094 -3.3432369 -3.3423017 -3.3409397 -3.3348324 -3.3343448 -1.9697338 -1.9696244 -1.9691836 -1.9691440 -1.9691104 -1.9690588 -1.9688909 -1.9688660 -1.9680111 -1.9679869 -1.7252540 -1.7157864 -0.8030956 -0.7652275 -0.5489694 -0.5317162 -0.5198173 -0.5146875 -0.4725357 -0.4054700 -0.2255178 -0.1717103 0.2722473 0.2813270 0.3013470 0.3117368 0.3174529 0.3224231 0.3494435 0.3585852 0.3761779 0.3822000 0.3982902 0.4227867 0.4296170 0.4809082 0.5022401 0.5025638 0.5097986 0.5220580 0.6147028 0.6406703 0.6686152 0.6947717 0.8012924 0.8256766 0.8342985 0.8361161 0.8421696 0.8499943 0.8512535 0.8542405 0.8588108 0.8605192 0.8688792 0.8712010 0.8730623 0.8810284 0.8949328 0.9203543 0.9366587 0.9483063 0.9649346 0.9949844 1.0132802 1.0332473 1.0502352 1.0889903 1.0995996 1.1396123 1.1599816 1.1993745 1.2510437 1.2544382 1.2919649 1.3437008 1.4022025 1.4203161 1.4633654 1.5502707 1.5939946 1.6027965 1.6550168 1.7260907 1.7371618 1.7728542 1.7934627 1.8187312 1.8415340 1.8581500 1.9299822 1.9469882 1.9734372 1.9938974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3714.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1005.517 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.29630 0.41667 314 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446094 -3.3432368 -3.3423018 -3.3409396 -3.3348321 -3.3343450 -1.9697347 -1.9696244 -1.9691750 -1.9691465 -1.9690966 -1.9690583 -1.9688829 -1.9688654 -1.9680136 -1.9679715 -1.7252534 -1.7157871 -0.8030949 -0.7652300 -0.5490703 -0.5315068 -0.5198217 -0.5147542 -0.4725736 -0.4054793 -0.2253021 -0.1719069 0.2718259 0.2847229 0.2959214 0.3108205 0.3182033 0.3228484 0.3492586 0.3618290 0.3723088 0.3850304 0.3976955 0.4234258 0.4294573 0.4811770 0.5024352 0.5025412 0.5098286 0.5214463 0.6154794 0.6417323 0.6700357 0.6964041 0.8002496 0.8248242 0.8333539 0.8358374 0.8424012 0.8509572 0.8524906 0.8545277 0.8579634 0.8595923 0.8688439 0.8718255 0.8730621 0.8821435 0.8930611 0.9181201 0.9381509 0.9459355 0.9664050 0.9962016 1.0130374 1.0344306 1.0532708 1.0818900 1.0967956 1.1348025 1.1549934 1.2033127 1.2490421 1.2541052 1.2918679 1.3509777 1.4050634 1.4318990 1.4553004 1.5647747 1.5975599 1.6294157 1.6648849 1.7196488 1.7270725 1.7436399 1.7868305 1.8135714 1.8339433 1.8551185 1.9254337 1.9453375 1.9687052 1.9804387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1266.728 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.29630 0.50000 315 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446092 -3.3432366 -3.3423012 -3.3409395 -3.3348316 -3.3343451 -1.9697276 -1.9696182 -1.9691754 -1.9691370 -1.9690994 -1.9690448 -1.9688815 -1.9688641 -1.9680080 -1.9679720 -1.7252530 -1.7157873 -0.8030939 -0.7652313 -0.5491064 -0.5314297 -0.5198234 -0.5147788 -0.4725870 -0.4054818 -0.2252226 -0.1719790 0.2716695 0.2873206 0.2925857 0.3105482 0.3184765 0.3230095 0.3491411 0.3637627 0.3701432 0.3862353 0.3973065 0.4236648 0.4293959 0.4812793 0.5025128 0.5025299 0.5098491 0.5212106 0.6157631 0.6421335 0.6705645 0.6970343 0.7999307 0.8245076 0.8331027 0.8356868 0.8426069 0.8512922 0.8530422 0.8559901 0.8564106 0.8595800 0.8688789 0.8720342 0.8731798 0.8833685 0.8921638 0.9171394 0.9388934 0.9451135 0.9668862 0.9971091 1.0123708 1.0351165 1.0553831 1.0786494 1.0953867 1.1330410 1.1533565 1.2055930 1.2469071 1.2548078 1.2917825 1.3531370 1.4061774 1.4431112 1.4456742 1.5694823 1.5985878 1.6561813 1.6600692 1.7084251 1.7221263 1.7338582 1.7903838 1.8039501 1.8350665 1.8532791 1.9247017 1.9469095 1.9636072 1.9763597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.00000 316 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444781 -3.3429974 -3.3425461 -3.3410747 -3.3347917 -3.3343821 -1.9697108 -1.9696137 -1.9691926 -1.9691509 -1.9691067 -1.9690602 -1.9688878 -1.9688665 -1.9679961 -1.9679800 -1.7240677 -1.7161226 -0.8037760 -0.7734018 -0.5458862 -0.5329169 -0.5212791 -0.5154000 -0.4644768 -0.4078274 -0.2194309 -0.1717912 0.2695538 0.2732222 0.3163680 0.3164241 0.3238755 0.3278442 0.3438146 0.3502072 0.3777310 0.3868261 0.3942783 0.4224612 0.4333481 0.4746096 0.4975887 0.4989011 0.5059959 0.5196586 0.6157056 0.6327424 0.6595287 0.6837113 0.8047979 0.8304072 0.8347877 0.8362337 0.8408805 0.8457007 0.8530056 0.8541115 0.8581850 0.8636333 0.8682381 0.8692026 0.8749499 0.8836033 0.9025370 0.9205099 0.9352286 0.9420619 0.9687755 0.9819253 1.0172412 1.0286102 1.0771274 1.0980290 1.1134439 1.1477470 1.1957040 1.2256396 1.2294949 1.2722833 1.2982574 1.3069561 1.3861887 1.4055696 1.4430652 1.5207952 1.5396729 1.6001412 1.6566684 1.7245453 1.7614583 1.8233961 1.8360435 1.8643286 1.8841083 1.9019143 1.9253559 1.9745078 1.9932735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1223.810 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.33333 0.08333 317 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444776 -3.3429971 -3.3425463 -3.3410748 -3.3347911 -3.3343818 -1.9697108 -1.9696134 -1.9691827 -1.9691439 -1.9690971 -1.9690545 -1.9688870 -1.9688676 -1.9679869 -1.9679734 -1.7240677 -1.7161226 -0.8037766 -0.7734029 -0.5459208 -0.5328443 -0.5212820 -0.5154079 -0.4644994 -0.4078435 -0.2193348 -0.1718617 0.2688409 0.2739168 0.3156347 0.3169540 0.3216664 0.3286993 0.3451002 0.3506063 0.3781094 0.3853893 0.3949516 0.4227626 0.4332291 0.4747060 0.4975811 0.4989509 0.5059631 0.5194494 0.6160241 0.6330583 0.6600993 0.6840904 0.8046163 0.8300539 0.8346041 0.8364969 0.8411092 0.8461509 0.8525212 0.8544644 0.8584376 0.8637937 0.8681491 0.8692762 0.8748783 0.8833430 0.9019195 0.9207631 0.9348055 0.9437609 0.9654884 0.9858333 1.0161458 1.0294839 1.0721965 1.0992010 1.1123915 1.1498459 1.1906602 1.2168208 1.2350199 1.2742893 1.2989026 1.3115384 1.3868237 1.4077617 1.4476533 1.5196356 1.5438500 1.6010651 1.6554307 1.7248784 1.7604340 1.8233702 1.8354520 1.8546352 1.8847506 1.8984487 1.9258526 1.9784969 1.9851413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 961.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 818.413 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.16667 318 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444780 -3.3429971 -3.3425460 -3.3410743 -3.3347910 -3.3343825 -1.9697115 -1.9696117 -1.9691831 -1.9691453 -1.9691040 -1.9690602 -1.9688813 -1.9688666 -1.9679908 -1.9679770 -1.7240672 -1.7161232 -0.8037773 -0.7734070 -0.5460136 -0.5326469 -0.5212887 -0.5154344 -0.4645621 -0.4078887 -0.2190707 -0.1720561 0.2675711 0.2751277 0.3134461 0.3177579 0.3188315 0.3293476 0.3480374 0.3515463 0.3793297 0.3821367 0.3959572 0.4236053 0.4328766 0.4749721 0.4975606 0.4990824 0.5058776 0.5188578 0.6168886 0.6339278 0.6616446 0.6851749 0.8039462 0.8289970 0.8342605 0.8364582 0.8412687 0.8469481 0.8517729 0.8546781 0.8589401 0.8632530 0.8681440 0.8695715 0.8744731 0.8829385 0.9002510 0.9207544 0.9348509 0.9465175 0.9611451 0.9922148 1.0133250 1.0316848 1.0625847 1.0986651 1.1106586 1.1526028 1.1794022 1.2074470 1.2376187 1.2767837 1.3004030 1.3248370 1.3891877 1.4113243 1.4605820 1.5193246 1.5542654 1.6027403 1.6533614 1.7250269 1.7579963 1.8180048 1.8312208 1.8398687 1.8800770 1.8896083 1.9275868 1.9717601 1.9832079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2270.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1314.736 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.040 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.11111 0.33333 0.25000 319 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444779 -3.3429970 -3.3425459 -3.3410737 -3.3347908 -3.3343822 -1.9697056 -1.9696086 -1.9691662 -1.9691433 -1.9691004 -1.9690509 -1.9688802 -1.9688593 -1.9679852 -1.9679742 -1.7240664 -1.7161239 -0.8037791 -0.7734104 -0.5461357 -0.5323787 -0.5212981 -0.5154716 -0.4646471 -0.4079496 -0.2187057 -0.1723258 0.2664628 0.2761454 0.3097358 0.3169036 0.3193445 0.3295953 0.3509203 0.3529746 0.3779237 0.3816941 0.3963506 0.4248407 0.4322921 0.4753489 0.4975328 0.4992789 0.5057726 0.5180185 0.6180753 0.6351552 0.6637545 0.6868032 0.8029167 0.8279108 0.8340137 0.8361426 0.8414328 0.8486025 0.8516434 0.8547005 0.8594493 0.8625566 0.8680988 0.8704945 0.8737228 0.8828470 0.8987152 0.9196658 0.9363883 0.9472321 0.9600407 0.9970992 1.0107948 1.0345515 1.0539656 1.0945626 1.1089179 1.1499906 1.1692412 1.2025928 1.2393127 1.2761172 1.3016489 1.3424507 1.3926956 1.4161796 1.4730507 1.5261626 1.5692996 1.6036613 1.6540213 1.7241644 1.7551294 1.7978740 1.8118459 1.8442203 1.8697975 1.8790578 1.9301316 1.9630657 1.9714991 1.9978280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1041.667 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.33333 320 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444787 -3.3429972 -3.3425460 -3.3410741 -3.3347912 -3.3343832 -1.9697103 -1.9696125 -1.9691799 -1.9691626 -1.9691000 -1.9690610 -1.9688804 -1.9688695 -1.9680040 -1.9679829 -1.7240660 -1.7161247 -0.8037826 -0.7734166 -0.5462554 -0.5321128 -0.5213085 -0.5155121 -0.4647327 -0.4080118 -0.2183361 -0.1726006 0.2657197 0.2767581 0.3062489 0.3159762 0.3205960 0.3297528 0.3517946 0.3561359 0.3734781 0.3846869 0.3958373 0.4262782 0.4314823 0.4757314 0.4975012 0.4994725 0.5056790 0.5171300 0.6192676 0.6363827 0.6658571 0.6886267 0.8016319 0.8267263 0.8334023 0.8351938 0.8410661 0.8503158 0.8515227 0.8544126 0.8594476 0.8612952 0.8675163 0.8710377 0.8725595 0.8831893 0.8972039 0.9170368 0.9387848 0.9456797 0.9616231 0.9991265 1.0103457 1.0357931 1.0497171 1.0888600 1.1057165 1.1428295 1.1628479 1.2030294 1.2412632 1.2732828 1.3020531 1.3571881 1.3962202 1.4253234 1.4745135 1.5421446 1.5875303 1.6053555 1.6591841 1.7218717 1.7475002 1.7695360 1.7948768 1.8458230 1.8609204 1.8723332 1.9312848 1.9530110 1.9611351 1.9957979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1851.852 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1058.201 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.33333 0.41667 321 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444788 -3.3429971 -3.3425459 -3.3410746 -3.3347909 -3.3343835 -1.9697169 -1.9696198 -1.9691809 -1.9691606 -1.9690888 -1.9690611 -1.9688797 -1.9688694 -1.9680059 -1.9679711 -1.7240655 -1.7161254 -0.8037836 -0.7734213 -0.5463403 -0.5319188 -0.5213156 -0.5155431 -0.4647951 -0.4080582 -0.2180622 -0.1728052 0.2653441 0.2769976 0.3039604 0.3153963 0.3215314 0.3298897 0.3518022 0.3600426 0.3689301 0.3878526 0.3944741 0.4277426 0.4304765 0.4760242 0.4974725 0.4996253 0.5056285 0.5164531 0.6201529 0.6372706 0.6674265 0.6900975 0.8006813 0.8259863 0.8329646 0.8344451 0.8410351 0.8508938 0.8527559 0.8548195 0.8592511 0.8600185 0.8673893 0.8714946 0.8719047 0.8841631 0.8962176 0.9142009 0.9409615 0.9443185 0.9633477 1.0004493 1.0103262 1.0342184 1.0507192 1.0838208 1.1017609 1.1375577 1.1590556 1.2055375 1.2429741 1.2702408 1.3019058 1.3653280 1.3995790 1.4379178 1.4675322 1.5572254 1.5945100 1.6243691 1.6647741 1.7171963 1.7287353 1.7467750 1.7899462 1.8350784 1.8611294 1.8716739 1.9283600 1.9475468 1.9574893 1.9958717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1029.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.33333 0.50000 322 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444785 -3.3429969 -3.3425460 -3.3410745 -3.3347907 -3.3343829 -1.9697112 -1.9696159 -1.9691679 -1.9691555 -1.9690793 -1.9690567 -1.9688796 -1.9688704 -1.9680012 -1.9679585 -1.7240652 -1.7161255 -0.8037834 -0.7734226 -0.5463702 -0.5318476 -0.5213181 -0.5155544 -0.4648173 -0.4080744 -0.2179613 -0.1728806 0.2652386 0.2770414 0.3031783 0.3151984 0.3218752 0.3299484 0.3517442 0.3635942 0.3651587 0.3897423 0.3932402 0.4288319 0.4295565 0.4761322 0.4974637 0.4996835 0.5056175 0.5162011 0.6204808 0.6375894 0.6680103 0.6906655 0.8004423 0.8258910 0.8327980 0.8341932 0.8413193 0.8510038 0.8534082 0.8557196 0.8587176 0.8598687 0.8673932 0.8718016 0.8718251 0.8847292 0.8960864 0.9130800 0.9419004 0.9438244 0.9640743 1.0015236 1.0098134 1.0333035 1.0519994 1.0817305 1.0999430 1.1358848 1.1577874 1.2067938 1.2436719 1.2689113 1.3017718 1.3676577 1.4011342 1.4470544 1.4602903 1.5632289 1.5941152 1.6511979 1.6545164 1.7107922 1.7240519 1.7342476 1.7922425 1.8275575 1.8631077 1.8715478 1.9259445 1.9477981 1.9557766 1.9974501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1041.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 811.853 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.37037 0.00000 323 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443231 -3.3427933 -3.3427548 -3.3412314 -3.3347479 -3.3344230 -1.9696924 -1.9696141 -1.9691869 -1.9691504 -1.9690993 -1.9690497 -1.9688740 -1.9688527 -1.9679944 -1.9679732 -1.7228749 -1.7165715 -0.8039565 -0.7807651 -0.5430205 -0.5325391 -0.5229043 -0.5168177 -0.4568264 -0.4115229 -0.2120660 -0.1734795 0.2651198 0.2694368 0.3182934 0.3190990 0.3241859 0.3319912 0.3479776 0.3535528 0.3801156 0.3854186 0.3928578 0.4220736 0.4378663 0.4694407 0.4929054 0.4972664 0.5016412 0.5146891 0.6194950 0.6304691 0.6580167 0.6780028 0.8057607 0.8262455 0.8344893 0.8353428 0.8424898 0.8455105 0.8544938 0.8549925 0.8587038 0.8641827 0.8674068 0.8695453 0.8757977 0.8840776 0.9037181 0.9149609 0.9338906 0.9373458 0.9667133 0.9778970 1.0283456 1.0300367 1.0774702 1.1016133 1.1121959 1.1665096 1.1823926 1.2233831 1.2334780 1.2873861 1.3121522 1.3145700 1.3773729 1.4106577 1.4325398 1.5338953 1.5437368 1.6120855 1.6659573 1.7277405 1.7550891 1.8094746 1.8471340 1.8586333 1.8920309 1.9117973 1.9380379 1.9525846 1.9871348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2154.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1024.317 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.08333 324 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443236 -3.3427932 -3.3427548 -3.3412319 -3.3347477 -3.3344238 -1.9696960 -1.9696116 -1.9691942 -1.9691612 -1.9691021 -1.9690632 -1.9688806 -1.9688651 -1.9679955 -1.9679833 -1.7228749 -1.7165715 -0.8039577 -0.7807680 -0.5430494 -0.5324743 -0.5229069 -0.5168152 -0.4568576 -0.4115478 -0.2119635 -0.1735382 0.2641338 0.2699117 0.3177466 0.3192686 0.3232164 0.3337992 0.3477545 0.3540943 0.3804087 0.3838893 0.3935945 0.4223060 0.4377465 0.4695362 0.4928975 0.4973066 0.5015967 0.5144833 0.6197764 0.6307386 0.6584421 0.6784230 0.8055475 0.8262689 0.8337628 0.8352822 0.8424094 0.8460233 0.8538779 0.8548968 0.8589716 0.8640891 0.8669514 0.8694579 0.8753205 0.8838384 0.9025488 0.9157452 0.9336187 0.9386788 0.9642663 0.9809209 1.0264516 1.0312649 1.0747032 1.0981741 1.1138406 1.1660465 1.1812707 1.2159551 1.2361822 1.2867492 1.3137068 1.3207339 1.3778673 1.4150950 1.4353738 1.5355051 1.5448607 1.6124605 1.6637984 1.7268839 1.7546711 1.8076513 1.8469791 1.8532220 1.8924365 1.9092086 1.9327831 1.9576813 1.9798521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.37037 0.16667 325 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443238 -3.3427933 -3.3427549 -3.3412321 -3.3347476 -3.3344240 -1.9696976 -1.9696117 -1.9691922 -1.9691615 -1.9691039 -1.9690674 -1.9688816 -1.9688700 -1.9679901 -1.9679749 -1.7228746 -1.7165719 -0.8039602 -0.7807725 -0.5431254 -0.5322968 -0.5229151 -0.5168099 -0.4569410 -0.4116162 -0.2116814 -0.1737002 0.2622684 0.2703054 0.3159983 0.3202232 0.3221650 0.3367593 0.3478090 0.3551818 0.3803210 0.3814961 0.3946904 0.4229606 0.4374086 0.4698055 0.4928760 0.4974285 0.5014865 0.5139262 0.6205720 0.6314652 0.6596361 0.6795763 0.8049562 0.8262932 0.8329037 0.8352430 0.8426157 0.8471333 0.8530863 0.8546364 0.8594099 0.8639604 0.8666617 0.8697345 0.8745993 0.8837172 0.9006151 0.9168997 0.9340146 0.9412341 0.9610549 0.9861081 1.0218489 1.0341222 1.0673028 1.0931261 1.1146482 1.1607297 1.1796527 1.2083821 1.2353657 1.2858697 1.3175969 1.3352408 1.3798329 1.4220495 1.4478627 1.5381407 1.5509461 1.6128278 1.6590114 1.7241837 1.7539266 1.8024144 1.8294581 1.8577685 1.8882069 1.9014546 1.9249624 1.9645629 1.9743027 1.9924017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1223.242 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.37037 0.25000 326 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443241 -3.3427933 -3.3427546 -3.3412319 -3.3347476 -3.3344239 -1.9696999 -1.9696141 -1.9691906 -1.9691649 -1.9690992 -1.9690638 -1.9688795 -1.9688710 -1.9679879 -1.9679768 -1.7228740 -1.7165726 -0.8039634 -0.7807788 -0.5432252 -0.5320564 -0.5229255 -0.5168042 -0.4570552 -0.4117099 -0.2112912 -0.1739263 0.2605315 0.2698706 0.3143953 0.3208476 0.3223158 0.3386390 0.3491596 0.3561977 0.3761325 0.3831333 0.3951599 0.4239171 0.4369076 0.4701804 0.4928458 0.4976082 0.5013413 0.5131448 0.6217033 0.6324155 0.6613287 0.6811692 0.8042433 0.8262051 0.8320542 0.8349483 0.8423956 0.8488919 0.8523305 0.8545375 0.8597497 0.8635443 0.8661043 0.8702983 0.8735685 0.8839982 0.8990799 0.9168678 0.9354517 0.9429588 0.9601371 0.9908462 1.0161495 1.0379450 1.0580302 1.0887021 1.1125854 1.1508285 1.1764688 1.2070782 1.2338595 1.2845279 1.3190296 1.3539292 1.3832803 1.4280235 1.4672297 1.5405593 1.5644543 1.6117670 1.6556376 1.7189760 1.7538934 1.7880528 1.8101509 1.8633786 1.8725545 1.8933818 1.9258791 1.9639516 1.9726996 1.9752527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.37037 0.33333 327 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443240 -3.3427930 -3.3427544 -3.3412315 -3.3347473 -3.3344241 -1.9696977 -1.9696070 -1.9691777 -1.9691628 -1.9690882 -1.9690597 -1.9688756 -1.9688705 -1.9679895 -1.9679727 -1.7228735 -1.7165732 -0.8039666 -0.7807828 -0.5433211 -0.5318179 -0.5229352 -0.5168000 -0.4571682 -0.4118031 -0.2108952 -0.1741583 0.2593056 0.2687751 0.3135842 0.3203647 0.3237532 0.3392685 0.3515331 0.3571896 0.3715579 0.3854624 0.3947515 0.4249569 0.4363386 0.4705618 0.4928134 0.4977994 0.5012050 0.5123399 0.6229071 0.6332959 0.6631085 0.6827781 0.8036538 0.8262852 0.8314661 0.8346813 0.8417672 0.8507837 0.8521128 0.8545760 0.8598487 0.8630779 0.8657391 0.8709612 0.8724919 0.8846933 0.8987146 0.9149111 0.9376730 0.9435675 0.9612832 0.9946503 1.0114769 1.0403196 1.0509442 1.0846780 1.1078575 1.1420935 1.1726607 1.2086052 1.2345203 1.2827197 1.3182872 1.3699645 1.3870014 1.4374921 1.4803099 1.5470870 1.5833211 1.6099166 1.6569075 1.7113171 1.7530234 1.7597171 1.7995211 1.8542059 1.8678393 1.8890923 1.9299026 1.9546500 1.9614880 1.9738104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2193.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1386.979 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.37037 0.41667 328 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443248 -3.3427931 -3.3427546 -3.3412318 -3.3347477 -3.3344249 -1.9697082 -1.9696054 -1.9691871 -1.9691752 -1.9690895 -1.9690678 -1.9688839 -1.9688775 -1.9680076 -1.9679731 -1.7228733 -1.7165736 -0.8039708 -0.7807884 -0.5433903 -0.5316454 -0.5229432 -0.5167987 -0.4572519 -0.4118725 -0.2106015 -0.1743321 0.2586608 0.2676468 0.3133874 0.3198586 0.3249396 0.3393834 0.3533964 0.3590507 0.3670222 0.3879941 0.3935486 0.4257869 0.4358549 0.4708432 0.4927872 0.4979449 0.5011095 0.5117282 0.6238347 0.6338630 0.6644546 0.6839532 0.8031897 0.8259485 0.8308884 0.8340807 0.8411852 0.8509998 0.8532155 0.8547033 0.8596399 0.8619389 0.8653783 0.8709707 0.8715731 0.8852381 0.8992868 0.9118308 0.9396077 0.9433099 0.9627154 0.9976189 1.0086386 1.0371170 1.0505667 1.0814812 1.1025079 1.1371793 1.1701528 1.2098183 1.2362860 1.2810007 1.3169295 1.3796222 1.3896595 1.4506597 1.4799387 1.5578574 1.5939397 1.6211433 1.6590630 1.7032885 1.7315174 1.7455649 1.7958811 1.8477667 1.8604934 1.8915488 1.9319835 1.9411487 1.9609998 1.9707755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2169.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1024.873 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.027 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.37037 0.50000 329 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443244 -3.3427922 -3.3427540 -3.3412316 -3.3347466 -3.3344241 -1.9697002 -1.9695941 -1.9691650 -1.9691641 -1.9690610 -1.9690574 -1.9688832 -1.9688750 -1.9680027 -1.9679546 -1.7228730 -1.7165736 -0.8039702 -0.7807893 -0.5434141 -0.5315814 -0.5229454 -0.5167976 -0.4572809 -0.4118967 -0.2104931 -0.1743963 0.2584800 0.2671696 0.3133965 0.3196549 0.3253890 0.3393959 0.3539361 0.3615785 0.3636608 0.3895688 0.3924576 0.4261159 0.4356650 0.4709535 0.4927792 0.4980088 0.5010816 0.5115057 0.6241947 0.6340681 0.6649712 0.6844032 0.8033302 0.8260950 0.8307584 0.8339556 0.8414440 0.8512648 0.8539749 0.8552505 0.8598818 0.8614530 0.8658143 0.8711517 0.8717112 0.8857944 0.9003234 0.9103263 0.9404719 0.9433900 0.9634635 0.9990766 1.0077599 1.0349441 1.0515427 1.0802925 1.1002418 1.1357443 1.1694207 1.2102489 1.2371875 1.2802917 1.3163127 1.3826955 1.3906976 1.4600361 1.4744390 1.5637791 1.5930535 1.6443606 1.6486724 1.6994990 1.7206753 1.7388740 1.7965682 1.8477192 1.8545782 1.8941658 1.9330484 1.9349928 1.9628606 1.9682140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.40741 0.00000 330 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441478 -3.3430400 -3.3425131 -3.3414094 -3.3347023 -3.3344669 -1.9696809 -1.9696253 -1.9691940 -1.9691680 -1.9690993 -1.9690532 -1.9688843 -1.9688661 -1.9679978 -1.9679743 -1.7217095 -1.7171396 -0.8034806 -0.7871677 -0.5400750 -0.5317330 -0.5244991 -0.5186377 -0.4493732 -0.4163165 -0.2046035 -0.1761600 0.2612150 0.2652693 0.3195985 0.3199081 0.3264687 0.3322583 0.3569646 0.3579049 0.3817358 0.3841460 0.3921658 0.4188975 0.4430623 0.4646992 0.4891278 0.4960342 0.4976092 0.5097177 0.6227924 0.6295282 0.6578188 0.6726827 0.8068205 0.8214203 0.8331643 0.8343110 0.8443545 0.8457569 0.8544540 0.8561299 0.8591785 0.8635677 0.8674177 0.8696237 0.8759526 0.8842477 0.9035060 0.9075733 0.9342418 0.9364216 0.9647861 0.9722075 1.0339205 1.0398777 1.0730751 1.0991046 1.1157187 1.1650372 1.1927513 1.2242880 1.2356753 1.2875990 1.3238753 1.3273469 1.3678126 1.3968847 1.4513186 1.5384575 1.5655945 1.6201759 1.6720473 1.7192493 1.7288595 1.8061582 1.8429721 1.8625839 1.8914153 1.9049254 1.9448162 1.9677963 1.9781644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1818.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1049.869 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.40741 0.08333 331 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3441479 -3.3430400 -3.3425128 -3.3414098 -3.3347023 -3.3344675 -1.9696817 -1.9696206 -1.9691918 -1.9691697 -1.9690992 -1.9690702 -1.9688832 -1.9688689 -1.9679926 -1.9679879 -1.7217095 -1.7171395 -0.8034819 -0.7871694 -0.5400969 -0.5316796 -0.5244996 -0.5186251 -0.4494092 -0.4163470 -0.2045065 -0.1761958 0.2601814 0.2652902 0.3189444 0.3207743 0.3261324 0.3339007 0.3560914 0.3587161 0.3819366 0.3826873 0.3928746 0.4189932 0.4429788 0.4647934 0.4891199 0.4960631 0.4975729 0.5095665 0.6229657 0.6297069 0.6581154 0.6731362 0.8067141 0.8216501 0.8327674 0.8341771 0.8444044 0.8462651 0.8542430 0.8556197 0.8594048 0.8637318 0.8669783 0.8696152 0.8758473 0.8842126 0.9019019 0.9093130 0.9338265 0.9377186 0.9631090 0.9743466 1.0346605 1.0382420 1.0719572 1.0946283 1.1168466 1.1623311 1.1938444 1.2186540 1.2366248 1.2865579 1.3269365 1.3326195 1.3680358 1.4042473 1.4519470 1.5410777 1.5661368 1.6197371 1.6690948 1.7188796 1.7281481 1.8046200 1.8450922 1.8531177 1.8893608 1.9070501 1.9423456 1.9557141 1.9883414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1025.641 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.16667 332 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3441484 -3.3430401 -3.3425124 -3.3414097 -3.3347020 -3.3344677 -1.9696807 -1.9696196 -1.9691945 -1.9691762 -1.9690905 -1.9690691 -1.9688822 -1.9688714 -1.9679897 -1.9679745 -1.7217093 -1.7171398 -0.8034854 -0.7871745 -0.5401555 -0.5315338 -0.5245007 -0.5185920 -0.4495078 -0.4164308 -0.2042401 -0.1762955 0.2580367 0.2646709 0.3185795 0.3221093 0.3257594 0.3375419 0.3549585 0.3596644 0.3793201 0.3825626 0.3940293 0.4192729 0.4427493 0.4650497 0.4890989 0.4961437 0.4974985 0.5091482 0.6234985 0.6301804 0.6589583 0.6743378 0.8065091 0.8223619 0.8320306 0.8339041 0.8446044 0.8476031 0.8536919 0.8549090 0.8597596 0.8637538 0.8664774 0.8697072 0.8751070 0.8843961 0.8999901 0.9119482 0.9334440 0.9400092 0.9611773 0.9779427 1.0316734 1.0387344 1.0679376 1.0868016 1.1169603 1.1547525 1.1936481 1.2141380 1.2341363 1.2847754 1.3319893 1.3466307 1.3699797 1.4221993 1.4549500 1.5489984 1.5677134 1.6184589 1.6616800 1.7159296 1.7276889 1.8009785 1.8288743 1.8548490 1.8783381 1.9095147 1.9240537 1.9634592 1.9888784 1.9996786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.25000 333 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3441485 -3.3430398 -3.3425122 -3.3414099 -3.3347024 -3.3344679 -1.9696848 -1.9696094 -1.9691944 -1.9691796 -1.9691029 -1.9690766 -1.9688791 -1.9688717 -1.9679893 -1.9679767 -1.7217089 -1.7171403 -0.8034900 -0.7871817 -0.5402332 -0.5313381 -0.5244999 -0.5185485 -0.4496422 -0.4165452 -0.2038714 -0.1764362 0.2558578 0.2631128 0.3188522 0.3234657 0.3259326 0.3417804 0.3539847 0.3603587 0.3751198 0.3835979 0.3947236 0.4197031 0.4424310 0.4654009 0.4890680 0.4962266 0.4974285 0.5085622 0.6243468 0.6307388 0.6601864 0.6758537 0.8063868 0.8232861 0.8310483 0.8333504 0.8442868 0.8493354 0.8529825 0.8545257 0.8599628 0.8638176 0.8657480 0.8700253 0.8739762 0.8846102 0.8992571 0.9138324 0.9333030 0.9419321 0.9610152 0.9813530 1.0245354 1.0423850 1.0598503 1.0814716 1.1138890 1.1450833 1.1895141 1.2160993 1.2311141 1.2831924 1.3333305 1.3637128 1.3758864 1.4404330 1.4645345 1.5613702 1.5710066 1.6164490 1.6537949 1.7084061 1.7283921 1.7887428 1.8126029 1.8556478 1.8604506 1.9099451 1.9174871 1.9677924 1.9787699 1.9948074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.030 828.341 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.40741 0.33333 334 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3441485 -3.3430392 -3.3425120 -3.3414096 -3.3347019 -3.3344682 -1.9696820 -1.9696057 -1.9691938 -1.9691678 -1.9690890 -1.9690642 -1.9688756 -1.9688702 -1.9679838 -1.9679743 -1.7217086 -1.7171407 -0.8034940 -0.7871872 -0.5403068 -0.5311449 -0.5244978 -0.5185057 -0.4497760 -0.4166601 -0.2034973 -0.1765824 0.2541904 0.2611256 0.3195773 0.3238345 0.3272139 0.3459178 0.3532387 0.3608443 0.3706611 0.3849181 0.3947905 0.4201863 0.4421085 0.4657557 0.4890319 0.4962695 0.4974211 0.5079596 0.6253618 0.6311820 0.6615121 0.6772253 0.8067448 0.8241687 0.8304451 0.8330033 0.8436763 0.8513372 0.8525538 0.8546029 0.8600206 0.8638818 0.8649586 0.8704596 0.8730686 0.8850743 0.9001307 0.9138230 0.9338809 0.9429089 0.9623081 0.9844016 1.0183287 1.0439174 1.0521617 1.0786607 1.1082323 1.1372188 1.1861221 1.2169088 1.2320905 1.2818185 1.3323052 1.3729384 1.3879104 1.4532568 1.4794136 1.5702584 1.5838326 1.6141436 1.6503885 1.6977778 1.7271723 1.7627401 1.8078710 1.8351576 1.8600675 1.9119932 1.9190585 1.9635701 1.9646523 1.9934776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1158.829 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.40741 0.41667 335 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3441486 -3.3430391 -3.3425117 -3.3414096 -3.3347017 -3.3344682 -1.9696861 -1.9696043 -1.9691807 -1.9691663 -1.9690777 -1.9690635 -1.9688731 -1.9688696 -1.9679945 -1.9679643 -1.7217083 -1.7171411 -0.8034981 -0.7871914 -0.5403589 -0.5310056 -0.5244955 -0.5184749 -0.4498735 -0.4167448 -0.2032196 -0.1766931 0.2532370 0.2594656 0.3203672 0.3235769 0.3286423 0.3494427 0.3526508 0.3614016 0.3665451 0.3861572 0.3944439 0.4205710 0.4418661 0.4660151 0.4890026 0.4962654 0.4974659 0.5075049 0.6262338 0.6313938 0.6625394 0.6781334 0.8072166 0.8247158 0.8299279 0.8327832 0.8432738 0.8516472 0.8534907 0.8546703 0.8600104 0.8635901 0.8646037 0.8702875 0.8726018 0.8854540 0.9025269 0.9115462 0.9354630 0.9427573 0.9636366 0.9868162 1.0149293 1.0380225 1.0524394 1.0769584 1.1025341 1.1328629 1.1845858 1.2157844 1.2351100 1.2807274 1.3306818 1.3773749 1.3971006 1.4657143 1.4864570 1.5769512 1.5966275 1.6198721 1.6503533 1.6875553 1.7186394 1.7418304 1.7958614 1.8343008 1.8548481 1.9142247 1.9225852 1.9537116 1.9569809 1.9913029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.522 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.40741 0.50000 336 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3441486 -3.3430393 -3.3425116 -3.3414095 -3.3347017 -3.3344678 -1.9696841 -1.9696025 -1.9691883 -1.9691684 -1.9690682 -1.9690625 -1.9688749 -1.9688728 -1.9679991 -1.9679553 -1.7217082 -1.7171411 -0.8034988 -0.7871931 -0.5403775 -0.5309546 -0.5244943 -0.5184637 -0.4499104 -0.4167749 -0.2031172 -0.1767345 0.2529479 0.2588127 0.3207431 0.3233866 0.3292161 0.3514218 0.3519816 0.3621676 0.3642030 0.3867009 0.3942060 0.4207203 0.4417754 0.4661092 0.4889926 0.4962575 0.4974901 0.5073364 0.6265868 0.6314455 0.6629331 0.6784368 0.8074081 0.8249247 0.8297914 0.8325890 0.8431077 0.8514354 0.8543616 0.8544793 0.8600367 0.8632703 0.8644941 0.8701294 0.8723841 0.8856405 0.9045303 0.9093648 0.9364347 0.9423984 0.9642045 0.9877537 1.0141339 1.0346738 1.0533275 1.0763441 1.1001484 1.1315593 1.1842055 1.2152049 1.2364773 1.2802847 1.3299494 1.3789345 1.4000236 1.4739732 1.4847883 1.5821014 1.5955969 1.6398024 1.6404308 1.6833153 1.7107256 1.7356253 1.7890275 1.8405657 1.8489470 1.9130645 1.9270217 1.9480670 1.9547770 1.9900056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3714.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1298.386 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.44444 0.00000 337 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3439535 -3.3432824 -3.3422728 -3.3416059 -3.3346563 -3.3345128 -1.9696627 -1.9696100 -1.9691952 -1.9691933 -1.9690942 -1.9690894 -1.9688681 -1.9688673 -1.9679873 -1.9679750 -1.7206002 -1.7178310 -0.8022042 -0.7925230 -0.5371800 -0.5312730 -0.5254374 -0.5207384 -0.4420986 -0.4219752 -0.1973720 -0.1799338 0.2586605 0.2615231 0.3202207 0.3203064 0.3287665 0.3318752 0.3626998 0.3649228 0.3824427 0.3831095 0.3934768 0.4133097 0.4481800 0.4605391 0.4868788 0.4921370 0.4974827 0.5052464 0.6254668 0.6291053 0.6588341 0.6679644 0.8082356 0.8169487 0.8321767 0.8331708 0.8458236 0.8461882 0.8546661 0.8567622 0.8600323 0.8625651 0.8681586 0.8693105 0.8771701 0.8837085 0.9023164 0.9024308 0.9354964 0.9366925 0.9633098 0.9670282 1.0394110 1.0499174 1.0682407 1.0918721 1.1223101 1.1524017 1.2169521 1.2275588 1.2357226 1.2799501 1.3342414 1.3366307 1.3585836 1.3763225 1.4890176 1.5517011 1.5716678 1.6315160 1.6725857 1.6746918 1.7349587 1.8129547 1.8144364 1.8658918 1.8745616 1.9147481 1.9583799 1.9765307 1.9790445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 923.151 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.44444 0.08333 338 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439534 -3.3432823 -3.3422732 -3.3416056 -3.3346553 -3.3345134 -1.9696634 -1.9696201 -1.9691956 -1.9691831 -1.9690949 -1.9690741 -1.9688689 -1.9688615 -1.9679806 -1.9679793 -1.7206003 -1.7178310 -0.8022055 -0.7925248 -0.5371952 -0.5312424 -0.5254255 -0.5207172 -0.4421374 -0.4220106 -0.1972913 -0.1799400 0.2576749 0.2611356 0.3200367 0.3215241 0.3286946 0.3329205 0.3626639 0.3648788 0.3818360 0.3828508 0.3938265 0.4132468 0.4481411 0.4606184 0.4868669 0.4921135 0.4974985 0.5051593 0.6255119 0.6291978 0.6590818 0.6684139 0.8083181 0.8173186 0.8319805 0.8330783 0.8458922 0.8468202 0.8546473 0.8564389 0.8601730 0.8626268 0.8681169 0.8695287 0.8768569 0.8836025 0.9006749 0.9047647 0.9350314 0.9377402 0.9623480 0.9683178 1.0403100 1.0484018 1.0673508 1.0879977 1.1221751 1.1504601 1.2154475 1.2250693 1.2353129 1.2789617 1.3364086 1.3427776 1.3586306 1.3845643 1.4896329 1.5537778 1.5731037 1.6304911 1.6698107 1.6745613 1.7334188 1.8077943 1.8183789 1.8588297 1.8717808 1.9117488 1.9515826 1.9712696 1.9973391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.276 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.44444 0.16667 339 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439537 -3.3432823 -3.3422730 -3.3416055 -3.3346552 -3.3345133 -1.9696629 -1.9696199 -1.9692009 -1.9691839 -1.9690887 -1.9690699 -1.9688702 -1.9688626 -1.9679792 -1.9679767 -1.7206001 -1.7178311 -0.8022094 -0.7925294 -0.5372364 -0.5311597 -0.5253914 -0.5206609 -0.4422433 -0.4221057 -0.1970695 -0.1799581 0.2554449 0.2597343 0.3209396 0.3232689 0.3287950 0.3356245 0.3625641 0.3647413 0.3793627 0.3831253 0.3945166 0.4130918 0.4480321 0.4608378 0.4868374 0.4920544 0.4975438 0.5049121 0.6256996 0.6294024 0.6597778 0.6695575 0.8086068 0.8183783 0.8314606 0.8327295 0.8462381 0.8481250 0.8540837 0.8555019 0.8603210 0.8626174 0.8675660 0.8695943 0.8763672 0.8837102 0.8998663 0.9073854 0.9343950 0.9395333 0.9615901 0.9705390 1.0406858 1.0452491 1.0649888 1.0794829 1.1205087 1.1446916 1.2089225 1.2265466 1.2317927 1.2771567 1.3397005 1.3557576 1.3634173 1.4042812 1.4921668 1.5601262 1.5775394 1.6276755 1.6618486 1.6747366 1.7279339 1.7983182 1.8199418 1.8483897 1.8642995 1.8971239 1.9463338 1.9768078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1016.438 Mflops Seclr4(Backtransform (CPU)) : 0.070 351.453 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.44444 0.25000 340 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439537 -3.3432821 -3.3422728 -3.3416053 -3.3346552 -3.3345132 -1.9696623 -1.9696175 -1.9691893 -1.9691742 -1.9690905 -1.9690722 -1.9688664 -1.9688586 -1.9679810 -1.9679676 -1.7206000 -1.7178314 -0.8022150 -0.7925355 -0.5372906 -0.5310512 -0.5253415 -0.5205851 -0.4423880 -0.4222359 -0.1967633 -0.1799860 0.2529802 0.2575070 0.3223543 0.3249578 0.3295130 0.3392906 0.3624274 0.3645160 0.3759360 0.3836442 0.3950594 0.4129159 0.4478883 0.4611383 0.4867928 0.4919682 0.4976210 0.5045652 0.6261298 0.6296185 0.6607734 0.6709196 0.8093210 0.8198443 0.8308480 0.8323005 0.8463079 0.8497889 0.8534811 0.8548768 0.8603253 0.8624959 0.8672792 0.8697590 0.8756764 0.8837049 0.9003375 0.9101629 0.9334173 0.9409692 0.9622836 0.9730063 1.0336073 1.0470554 1.0589388 1.0735306 1.1161902 1.1367595 1.2029152 1.2265352 1.2317488 1.2757425 1.3409844 1.3605229 1.3824531 1.4269251 1.4984458 1.5711964 1.5849171 1.6238984 1.6519634 1.6746575 1.7172328 1.7796348 1.8212012 1.8412086 1.8476506 1.8895930 1.9444741 1.9775932 1.9974994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.44444 0.33333 341 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439538 -3.3432818 -3.3422728 -3.3416049 -3.3346549 -3.3345135 -1.9696631 -1.9696175 -1.9691871 -1.9691762 -1.9690830 -1.9690679 -1.9688710 -1.9688582 -1.9679755 -1.9679736 -1.7205999 -1.7178318 -0.8022204 -0.7925416 -0.5373422 -0.5309469 -0.5252882 -0.5205100 -0.4425330 -0.4223669 -0.1964532 -0.1800178 0.2509420 0.2551272 0.3236436 0.3258902 0.3311617 0.3431577 0.3622734 0.3642562 0.3722206 0.3842486 0.3952814 0.4127823 0.4477507 0.4614350 0.4867461 0.4918737 0.4977137 0.5042020 0.6267691 0.6297377 0.6618001 0.6720730 0.8104177 0.8214255 0.8302965 0.8317346 0.8461125 0.8515021 0.8525335 0.8546060 0.8602625 0.8620792 0.8666507 0.8696376 0.8749407 0.8838198 0.9022957 0.9122714 0.9323261 0.9411306 0.9639910 0.9756714 1.0259113 1.0440491 1.0546539 1.0719850 1.1100220 1.1297542 1.1998190 1.2223484 1.2367883 1.2747522 1.3406696 1.3637623 1.4011859 1.4456666 1.5087722 1.5865105 1.5942483 1.6204705 1.6448795 1.6733388 1.7026148 1.7550830 1.8114954 1.8310385 1.8414478 1.8937949 1.9456944 1.9741318 1.9801462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 991 2 allocate phsc 0.0 MB dimensions 991 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4634.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2263.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1224.204 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.130 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.11111 0.44444 0.41667 342 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3439535 -3.3432819 -3.3422724 -3.3416050 -3.3346549 -3.3345128 -1.9696633 -1.9696106 -1.9691789 -1.9691697 -1.9690698 -1.9690569 -1.9688682 -1.9688608 -1.9679721 -1.9679623 -1.7205996 -1.7178319 -0.8022238 -0.7925446 -0.5373780 -0.5308723 -0.5252468 -0.5204552 -0.4426383 -0.4224621 -0.1962233 -0.1800437 0.2496803 0.2533089 0.3245880 0.3260699 0.3329183 0.3463803 0.3621038 0.3640833 0.3690312 0.3847581 0.3952709 0.4127231 0.4476542 0.4616546 0.4867105 0.4918042 0.4977946 0.5039330 0.6274165 0.6297209 0.6625783 0.6727848 0.8115848 0.8225513 0.8298682 0.8314932 0.8457919 0.8519599 0.8531768 0.8547849 0.8603352 0.8619454 0.8663257 0.8695405 0.8746561 0.8841155 0.9056297 0.9121237 0.9323738 0.9400969 0.9655459 0.9780226 1.0212205 1.0360006 1.0560104 1.0714808 1.1046221 1.1255413 1.1988642 1.2194764 1.2405734 1.2740967 1.3397416 1.3662254 1.4133024 1.4580192 1.5183727 1.5978082 1.6079480 1.6198901 1.6430598 1.6702477 1.6884789 1.7328161 1.7894918 1.8269938 1.8477097 1.8997251 1.9490238 1.9650802 1.9694411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2169.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1033.007 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.926 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.44444 0.50000 343 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3439539 -3.3432815 -3.3422724 -3.3416055 -3.3346548 -3.3345134 -1.9696594 -1.9696124 -1.9691942 -1.9691654 -1.9690729 -1.9690627 -1.9688752 -1.9688602 -1.9679891 -1.9679542 -1.7205995 -1.7178320 -0.8022249 -0.7925485 -0.5373915 -0.5308459 -0.5252316 -0.5204354 -0.4426778 -0.4224963 -0.1961385 -0.1800538 0.2492687 0.2526207 0.3249995 0.3260014 0.3336390 0.3477345 0.3619981 0.3640548 0.3676615 0.3849617 0.3952244 0.4127057 0.4476148 0.4617326 0.4866978 0.4917761 0.4978237 0.5038282 0.6277167 0.6296648 0.6628688 0.6730091 0.8121354 0.8228295 0.8293982 0.8312823 0.8456285 0.8514289 0.8537626 0.8547851 0.8602862 0.8620955 0.8660612 0.8691730 0.8745392 0.8841229 0.9086269 0.9100858 0.9331032 0.9388947 0.9661352 0.9789329 1.0198876 1.0323106 1.0567085 1.0712391 1.1025123 1.1241552 1.1987209 1.2184115 1.2419854 1.2738212 1.3392662 1.3671414 1.4172948 1.4625414 1.5218700 1.6016099 1.6114347 1.6288128 1.6399628 1.6682232 1.6817307 1.7234142 1.7797813 1.8249400 1.8521697 1.9016062 1.9514026 1.9595807 1.9661622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2159.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1573.760 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.962 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.11111 0.48148 0.00000 344 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3437425 -3.3435177 -3.3420406 -3.3418172 -3.3346088 -3.3345598 -1.9696561 -1.9696265 -1.9692010 -1.9691991 -1.9690972 -1.9690928 -1.9688828 -1.9688661 -1.9679908 -1.9679787 -1.7195719 -1.7186445 -0.8000074 -0.7967988 -0.5344920 -0.5322945 -0.5247502 -0.5229082 -0.4350372 -0.4282803 -0.1906847 -0.1848082 0.2578657 0.2588955 0.3204447 0.3205278 0.3303834 0.3313305 0.3668247 0.3683193 0.3823120 0.3824294 0.3985131 0.4059992 0.4527530 0.4567286 0.4866542 0.4885736 0.4989951 0.5016112 0.6273907 0.6285467 0.6609273 0.6640077 0.8101879 0.8131767 0.8319501 0.8322529 0.8463907 0.8464753 0.8552617 0.8566415 0.8605654 0.8613024 0.8688109 0.8690906 0.8788353 0.8813173 0.9006228 0.9011566 0.9364384 0.9366789 0.9625799 0.9636911 1.0456631 1.0513101 1.0716806 1.0819215 1.1307583 1.1408308 1.2299584 1.2336282 1.2431568 1.2646393 1.3433079 1.3453984 1.3505508 1.3590397 1.5286416 1.5575085 1.5754351 1.6132478 1.6612749 1.6718611 1.7500083 1.7774414 1.8278661 1.8451425 1.8905439 1.9063783 1.9701467 1.9785191 1.9949389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1062.518 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.968 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.48148 0.08333 345 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3437425 -3.3435177 -3.3420403 -3.3418171 -3.3346081 -3.3345605 -1.9696556 -1.9696258 -1.9691997 -1.9691983 -1.9690944 -1.9690919 -1.9688821 -1.9688592 -1.9679890 -1.9679784 -1.7195721 -1.7186443 -0.8000086 -0.7968007 -0.5344997 -0.5322893 -0.5247244 -0.5228811 -0.4350765 -0.4283179 -0.1906287 -0.1847823 0.2569931 0.2582131 0.3209646 0.3215342 0.3305562 0.3318595 0.3667650 0.3681760 0.3819018 0.3825942 0.3984240 0.4058247 0.4527607 0.4567814 0.4866389 0.4885492 0.4989960 0.5015791 0.6273626 0.6285424 0.6612225 0.6643906 0.8104661 0.8135665 0.8317630 0.8320904 0.8466102 0.8469033 0.8550860 0.8563209 0.8606052 0.8613572 0.8687393 0.8691998 0.8787562 0.8813018 0.9005131 0.9019918 0.9363847 0.9372946 0.9623889 0.9642178 1.0464071 1.0514155 1.0691524 1.0785933 1.1298180 1.1393772 1.2262873 1.2316713 1.2435638 1.2640534 1.3434363 1.3502322 1.3540299 1.3675320 1.5296488 1.5587337 1.5769560 1.6136315 1.6598314 1.6697533 1.7478558 1.7752656 1.8277968 1.8440967 1.8819937 1.8979308 1.9731553 1.9893085 1.9918827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1016.438 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.887 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.11111 0.48148 0.16667 346 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3437420 -3.3435174 -3.3420400 -3.3418166 -3.3346077 -3.3345600 -1.9696494 -1.9696222 -1.9691939 -1.9691836 -1.9690832 -1.9690705 -1.9688748 -1.9688602 -1.9679813 -1.9679722 -1.7195720 -1.7186444 -0.8000127 -0.7968046 -0.5345201 -0.5322757 -0.5246515 -0.5228079 -0.4351830 -0.4284203 -0.1904748 -0.1847117 0.2548382 0.2563168 0.3226772 0.3234950 0.3312685 0.3334660 0.3665497 0.3677398 0.3810636 0.3827620 0.3981788 0.4053541 0.4527841 0.4569239 0.4865947 0.4884908 0.4990025 0.5014850 0.6273398 0.6285549 0.6620065 0.6653722 0.8113135 0.8147083 0.8313998 0.8317928 0.8473880 0.8480705 0.8546913 0.8557470 0.8607892 0.8614831 0.8686579 0.8692174 0.8786977 0.8814599 0.9011571 0.9037799 0.9363415 0.9382414 0.9626821 0.9654051 1.0474035 1.0505710 1.0637632 1.0707967 1.1265928 1.1349032 1.2194800 1.2269225 1.2450377 1.2633215 1.3451461 1.3511877 1.3729283 1.3873420 1.5332811 1.5630981 1.5814192 1.6147318 1.6558510 1.6643294 1.7398734 1.7667271 1.8293015 1.8427124 1.8654957 1.8795682 1.9704231 1.9862272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1018.165 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.390 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.48148 0.25000 347 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3437425 -3.3435170 -3.3420398 -3.3418162 -3.3346072 -3.3345601 -1.9696457 -1.9696238 -1.9691870 -1.9691735 -1.9690772 -1.9690717 -1.9688709 -1.9688535 -1.9679691 -1.9679622 -1.7195720 -1.7186445 -0.8000183 -0.7968103 -0.5345472 -0.5322585 -0.5245518 -0.5227088 -0.4353291 -0.4285617 -0.1902636 -0.1846166 0.2522402 0.2537745 0.3245707 0.3253975 0.3328693 0.3361412 0.3660990 0.3670001 0.3799483 0.3829538 0.3978446 0.4047151 0.4528173 0.4571190 0.4865298 0.4883999 0.4990156 0.5013483 0.6274430 0.6285792 0.6630175 0.6665399 0.8128229 0.8163428 0.8309122 0.8313005 0.8480217 0.8492882 0.8540975 0.8549449 0.8605957 0.8612284 0.8684410 0.8691636 0.8784151 0.8814058 0.9027999 0.9063074 0.9357235 0.9385166 0.9641785 0.9673588 1.0421535 1.0480195 1.0595074 1.0656023 1.1210276 1.1282323 1.2141750 1.2224470 1.2472449 1.2631669 1.3465677 1.3529993 1.3953949 1.4103518 1.5407192 1.5719613 1.5886361 1.6163800 1.6500098 1.6576287 1.7248702 1.7507004 1.8301935 1.8363969 1.8501834 1.8684284 1.9665049 1.9802626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1824.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1018.165 Mflops Seclr4(Backtransform (CPU)) : 0.060 404.260 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.11111 0.48148 0.33333 348 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3437422 -3.3435172 -3.3420397 -3.3418162 -3.3346078 -3.3345601 -1.9696440 -1.9696205 -1.9691794 -1.9691734 -1.9690813 -1.9690772 -1.9688683 -1.9688644 -1.9679755 -1.9679681 -1.7195720 -1.7186447 -0.8000247 -0.7968166 -0.5345730 -0.5322428 -0.5244513 -0.5226109 -0.4354762 -0.4287031 -0.1900509 -0.1845231 0.2499239 0.2513205 0.3259086 0.3266015 0.3352865 0.3393373 0.3654022 0.3660051 0.3788507 0.3831566 0.3975003 0.4040911 0.4528558 0.4573135 0.4864608 0.4883089 0.4990259 0.5012040 0.6276891 0.6286248 0.6639552 0.6675379 0.8143661 0.8180659 0.8302101 0.8308120 0.8482922 0.8501241 0.8533278 0.8543325 0.8605417 0.8610188 0.8679824 0.8688130 0.8781696 0.8814861 0.9055223 0.9092024 0.9340590 0.9375530 0.9663518 0.9698512 1.0333346 1.0398370 1.0594033 1.0653806 1.1146125 1.1216336 1.2114194 1.2193671 1.2496035 1.2633718 1.3472423 1.3547617 1.4153054 1.4302926 1.5518366 1.5858505 1.5981185 1.6184536 1.6438695 1.6520446 1.7052515 1.7303913 1.8126373 1.8199001 1.8540311 1.8739676 1.9661341 1.9774471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 987 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 987 128 allocate hpanel 1.0 MB dimensions 987 128 allocate spanelus 1.0 MB dimensions 987 128 allocate slen 1.0 MB dimensions 987 128 allocate x2 1.0 MB dimensions 987 128 allocate legendre 12.5 MB dimensions 987 13 128 allocate al,bl (row) 0.3 MB dimensions 987 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 987 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 987 2 allocate phsc 0.0 MB dimensions 987 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5341.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2136.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1144.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 803.689 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.11111 0.48148 0.41667 349 MATRIX SIZE 987 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3437422 -3.3435169 -3.3420391 -3.3418154 -3.3346073 -3.3345599 -1.9696350 -1.9696119 -1.9691824 -1.9691707 -1.9690601 -1.9690576 -1.9688640 -1.9688609 -1.9679706 -1.9679654 -1.7195718 -1.7186447 -0.8000274 -0.7968196 -0.5345903 -0.5322305 -0.5243764 -0.5225386 -0.4355828 -0.4288054 -0.1898941 -0.1844555 0.2483790 0.2495684 0.3266872 0.3271288 0.3375028 0.3420409 0.3646061 0.3650736 0.3780888 0.3833232 0.3972370 0.4036490 0.4528872 0.4574571 0.4864112 0.4882460 0.4990418 0.5010965 0.6279977 0.6286526 0.6646010 0.6681622 0.8160531 0.8196928 0.8297269 0.8304226 0.8482886 0.8504428 0.8536338 0.8546118 0.8606909 0.8610740 0.8676195 0.8686171 0.8780429 0.8816235 0.9090038 0.9115150 0.9325165 0.9357487 0.9683626 0.9721380 1.0270106 1.0320568 1.0605413 1.0658322 1.1097118 1.1171615 1.2104499 1.2176093 1.2514429 1.2635944 1.3473170 1.3559423 1.4284872 1.4434387 1.5627441 1.6017667 1.6075579 1.6205991 1.6413760 1.6492289 1.6854768 1.7105152 1.7927193 1.8053998 1.8646664 1.8830478 1.9678791 1.9756005 1.9843702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2205.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1051.815 Mflops Seclr4(Backtransform (CPU)) : 0.060 404.291 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.11111 0.48148 0.50000 350 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3437421 -3.3435172 -3.3420393 -3.3418157 -3.3346081 -3.3345602 -1.9696394 -1.9696168 -1.9691932 -1.9691733 -1.9690605 -1.9690594 -1.9688639 -1.9688614 -1.9679814 -1.9679695 -1.7195719 -1.7186448 -0.8000300 -0.7968215 -0.5345967 -0.5322270 -0.5243494 -0.5225126 -0.4356226 -0.4288438 -0.1898366 -0.1844310 0.2478455 0.2489317 0.3269647 0.3272397 0.3383910 0.3431233 0.3641822 0.3647128 0.3778188 0.3833850 0.3971310 0.4034917 0.4528995 0.4575091 0.4863907 0.4882198 0.4990457 0.5010539 0.6281484 0.6286337 0.6648219 0.6683590 0.8164801 0.8201190 0.8294599 0.8301632 0.8482011 0.8503319 0.8538481 0.8546592 0.8605407 0.8608839 0.8675234 0.8682628 0.8779672 0.8815199 0.9113127 0.9114421 0.9319585 0.9344917 0.9690192 0.9729790 1.0247445 1.0288720 1.0609511 1.0659341 1.1078964 1.1156325 1.2102466 1.2169803 1.2521434 1.2636698 1.3472484 1.3563415 1.4330150 1.4480034 1.5672870 1.6101309 1.6106341 1.6221091 1.6430244 1.6491341 1.6749840 1.7006200 1.7844401 1.7998209 1.8697931 1.8870376 1.9695362 1.9727859 1.9787738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1342.765 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.14815 0.00000 351 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3449081 -3.3438984 -3.3416237 -3.3406271 -3.3349390 -3.3342438 -1.9698009 -1.9696487 -1.9691442 -1.9691080 -1.9690710 -1.9690328 -1.9689235 -1.9688813 -1.9680023 -1.9679966 -1.7286377 -1.7152365 -0.7995009 -0.7363184 -0.5557562 -0.5259456 -0.5170298 -0.5127801 -0.4988992 -0.4064534 -0.2433019 -0.1711590 0.2684648 0.2785674 0.2971914 0.3030038 0.3094313 0.3347938 0.3482945 0.3592369 0.3749288 0.3929277 0.4045780 0.4076323 0.4234889 0.4929692 0.5175498 0.5176265 0.5202424 0.5313276 0.5946007 0.6731023 0.6752192 0.6992995 0.7982264 0.8235301 0.8378956 0.8386403 0.8450145 0.8500195 0.8515769 0.8546540 0.8565498 0.8653318 0.8675987 0.8697289 0.8737863 0.8799724 0.8825137 0.9055806 0.9522546 0.9656967 0.9793265 0.9926268 1.0242924 1.0286108 1.0314288 1.0416865 1.1152759 1.1324928 1.1430149 1.2214235 1.2283307 1.2619709 1.2817917 1.3062775 1.4030816 1.4097768 1.4748113 1.4843606 1.5864110 1.5872687 1.6058259 1.6723030 1.6888313 1.7343311 1.7502680 1.8125283 1.8914860 1.9314530 1.9500018 1.9533245 1.9803894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1020.868 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.14815 0.08333 352 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449078 -3.3438984 -3.3416248 -3.3406272 -3.3349391 -3.3342437 -1.9698022 -1.9696469 -1.9691367 -1.9691102 -1.9690715 -1.9690488 -1.9689112 -1.9688804 -1.9680026 -1.9679776 -1.7286373 -1.7152367 -0.7994978 -0.7363169 -0.5558114 -0.5258706 -0.5170300 -0.5128344 -0.4988979 -0.4063651 -0.2433756 -0.1711372 0.2658391 0.2812872 0.2969994 0.3031794 0.3094476 0.3336474 0.3486197 0.3602426 0.3745102 0.3923247 0.4051348 0.4076884 0.4236274 0.4930427 0.5175422 0.5178952 0.5202329 0.5317425 0.5946390 0.6724268 0.6734490 0.7014509 0.7990660 0.8230139 0.8367883 0.8389453 0.8454323 0.8502480 0.8519155 0.8546961 0.8569239 0.8655282 0.8675137 0.8694046 0.8735721 0.8807104 0.8822832 0.9058522 0.9509548 0.9662854 0.9733919 0.9985567 1.0201605 1.0300657 1.0322878 1.0413332 1.1152929 1.1352056 1.1397054 1.2090198 1.2437242 1.2595835 1.2811338 1.3060639 1.3989161 1.4096848 1.4853671 1.4855522 1.5861378 1.5868952 1.6101849 1.6740166 1.6889406 1.7322834 1.7513025 1.8132856 1.8807912 1.9206252 1.9488494 1.9517110 1.9838064 1.9882947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1039.806 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.14815 0.16667 353 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449075 -3.3438988 -3.3416247 -3.3406261 -3.3349400 -3.3342450 -1.9697938 -1.9696411 -1.9691392 -1.9691190 -1.9690978 -1.9690538 -1.9688968 -1.9688803 -1.9680233 -1.9679934 -1.7286368 -1.7152377 -0.7994933 -0.7363150 -0.5559623 -0.5256643 -0.5170335 -0.5129884 -0.4988931 -0.4061238 -0.2435771 -0.1710779 0.2612183 0.2863086 0.2965293 0.3035914 0.3094837 0.3305445 0.3495774 0.3628222 0.3733087 0.3909601 0.4062556 0.4079353 0.4240205 0.4932288 0.5175356 0.5186801 0.5202155 0.5328257 0.5947411 0.6699568 0.6706359 0.7059515 0.8013895 0.8217478 0.8343008 0.8399612 0.8453764 0.8505811 0.8524718 0.8545368 0.8576554 0.8656249 0.8683195 0.8686706 0.8729290 0.8817761 0.8822003 0.9068469 0.9470603 0.9649206 0.9679066 1.0065543 1.0147256 1.0265958 1.0374591 1.0403887 1.1156851 1.1309855 1.1425940 1.1970075 1.2527827 1.2624433 1.2793025 1.3050009 1.3916160 1.4128320 1.4877334 1.5073322 1.5865975 1.5894399 1.6211306 1.6772087 1.6885411 1.7269997 1.7541588 1.8150359 1.8542690 1.9044324 1.9291198 1.9423873 1.9663695 1.9991322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1039.806 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.14815 0.25000 354 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449074 -3.3438995 -3.3416248 -3.3406260 -3.3349394 -3.3342449 -1.9697994 -1.9696407 -1.9691352 -1.9691215 -1.9691008 -1.9690482 -1.9689007 -1.9688817 -1.9680210 -1.9679870 -1.7286356 -1.7152389 -0.7994829 -0.7363142 -0.5561660 -0.5253765 -0.5170394 -0.5132039 -0.4988893 -0.4057932 -0.2438526 -0.1709973 0.2568029 0.2917825 0.2959941 0.3040391 0.3095312 0.3261002 0.3510995 0.3661323 0.3714768 0.3894721 0.4070172 0.4085677 0.4245422 0.4934943 0.5175161 0.5198570 0.5201952 0.5341878 0.5948827 0.6670060 0.6682510 0.7102016 0.8047327 0.8203932 0.8309499 0.8416206 0.8452651 0.8513002 0.8531956 0.8545336 0.8582641 0.8646303 0.8681758 0.8703025 0.8725413 0.8812145 0.8832586 0.9088262 0.9416454 0.9576104 0.9702722 1.0057166 1.0177331 1.0220630 1.0387959 1.0425066 1.1165921 1.1195796 1.1533978 1.1876329 1.2423908 1.2767338 1.2779389 1.3031807 1.3871125 1.4216258 1.4901996 1.5267579 1.5903814 1.5996683 1.6372849 1.6775972 1.6875734 1.7207181 1.7583727 1.8137499 1.8222113 1.8883010 1.8945993 1.9330678 1.9645470 1.9995561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2262.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 969.627 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.14815 0.33333 355 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449076 -3.3438993 -3.3416248 -3.3406260 -3.3349395 -3.3342463 -1.9697997 -1.9696382 -1.9691526 -1.9691224 -1.9690975 -1.9690495 -1.9689013 -1.9688817 -1.9680435 -1.9680004 -1.7286348 -1.7152401 -0.7994744 -0.7363121 -0.5563681 -0.5250825 -0.5170460 -0.5134282 -0.4988847 -0.4054624 -0.2441288 -0.1709169 0.2532800 0.2955309 0.2974260 0.3043932 0.3095725 0.3208159 0.3529957 0.3692890 0.3693490 0.3881976 0.4072931 0.4093237 0.4250645 0.4937523 0.5174955 0.5201757 0.5211705 0.5353421 0.5950278 0.6654245 0.6659156 0.7129363 0.8085901 0.8194756 0.8274239 0.8434301 0.8449996 0.8519304 0.8539353 0.8544042 0.8579677 0.8618869 0.8685537 0.8719654 0.8725890 0.8803206 0.8838201 0.9114316 0.9365209 0.9517921 0.9730427 1.0012644 1.0175019 1.0250942 1.0371435 1.0456985 1.1084255 1.1176746 1.1665161 1.1806101 1.2294189 1.2740945 1.2875428 1.3019173 1.3848119 1.4354521 1.4917424 1.5382236 1.5984556 1.6153662 1.6596787 1.6723093 1.6872926 1.7159174 1.7630572 1.7803124 1.8154981 1.8494406 1.8946304 1.9241233 1.9695393 1.9875019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4254.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 979.518 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.781 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.14815 0.41667 356 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449074 -3.3438990 -3.3416252 -3.3406262 -3.3349397 -3.3342458 -1.9698047 -1.9696416 -1.9691540 -1.9691227 -1.9691062 -1.9690475 -1.9689031 -1.9688824 -1.9680454 -1.9679983 -1.7286341 -1.7152410 -0.7994678 -0.7363120 -0.5565148 -0.5248623 -0.5170508 -0.5135974 -0.4988808 -0.4052201 -0.2443313 -0.1708583 0.2510248 0.2952343 0.3032076 0.3046101 0.3096003 0.3150816 0.3548195 0.3672631 0.3717184 0.3873060 0.4073975 0.4098006 0.4254490 0.4939485 0.5174765 0.5201633 0.5222429 0.5360311 0.5951360 0.6642546 0.6649924 0.7141121 0.8121475 0.8190903 0.8240018 0.8446650 0.8453547 0.8519072 0.8545483 0.8547431 0.8576334 0.8591174 0.8695343 0.8713994 0.8750221 0.8790359 0.8839006 0.9140083 0.9328124 0.9479721 0.9752655 0.9983747 1.0139829 1.0325385 1.0359495 1.0452004 1.1004739 1.1185353 1.1761934 1.1807806 1.2151493 1.2721591 1.2915366 1.3020048 1.3836810 1.4486596 1.4923324 1.5442113 1.6089764 1.6272273 1.6628854 1.6807134 1.6972254 1.7144290 1.7472536 1.7667038 1.7929249 1.8328244 1.9030359 1.9175520 1.9699899 1.9816191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5757.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2159.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1142.076 Mflops Seclr4(Backtransform (CPU)) : 0.060 426.727 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.14815 0.50000 357 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3449069 -3.3438992 -3.3416257 -3.3406269 -3.3349400 -3.3342460 -1.9698208 -1.9696441 -1.9691713 -1.9691370 -1.9691141 -1.9690465 -1.9689050 -1.9688794 -1.9680470 -1.9680094 -1.7286338 -1.7152415 -0.7994651 -0.7363131 -0.5565685 -0.5247809 -0.5170526 -0.5136612 -0.4988801 -0.4051321 -0.2444055 -0.1708371 0.2502487 0.2951273 0.3046798 0.3086685 0.3094110 0.3098076 0.3556597 0.3663442 0.3726054 0.3869710 0.4074271 0.4099527 0.4255821 0.4940139 0.5174660 0.5201524 0.5226622 0.5362415 0.5951746 0.6636423 0.6649864 0.7143595 0.8140105 0.8189890 0.8218607 0.8444399 0.8461106 0.8518012 0.8544728 0.8549310 0.8569750 0.8578937 0.8704362 0.8706081 0.8767783 0.8773978 0.8837886 0.9150783 0.9313508 0.9466343 0.9760835 0.9973642 1.0125724 1.0353805 1.0377585 1.0423026 1.0976671 1.1188500 1.1746520 1.1910633 1.2048089 1.2714139 1.2924500 1.3022553 1.3833285 1.4540888 1.4924215 1.5463317 1.6148096 1.6310104 1.6570230 1.6882935 1.7055973 1.7241776 1.7292806 1.7680629 1.7718466 1.8310979 1.9102326 1.9142425 1.9601762 1.9968144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2279.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 990.620 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.651 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.00000 358 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449162 -3.3436810 -3.3418467 -3.3406240 -3.3349161 -3.3342651 -1.9697797 -1.9696480 -1.9691429 -1.9691193 -1.9690899 -1.9690468 -1.9689082 -1.9688827 -1.9679973 -1.9679923 -1.7278151 -1.7152654 -0.8007340 -0.7441107 -0.5565707 -0.5284077 -0.5183920 -0.5125188 -0.4897737 -0.4037360 -0.2397592 -0.1706818 0.2730648 0.2775073 0.3006170 0.3023379 0.3110164 0.3318137 0.3499207 0.3614576 0.3686588 0.3916219 0.4037592 0.4102820 0.4255482 0.4915121 0.5105201 0.5145015 0.5169454 0.5302219 0.5965807 0.6606809 0.6705810 0.6931293 0.8039637 0.8219329 0.8376299 0.8420779 0.8439255 0.8488974 0.8532388 0.8547732 0.8561973 0.8665029 0.8675412 0.8692913 0.8730772 0.8812072 0.8837204 0.9125012 0.9527351 0.9722547 0.9863192 0.9949705 1.0079896 1.0281222 1.0362928 1.0529260 1.1166868 1.1349683 1.1560786 1.2214895 1.2235954 1.2608846 1.2903627 1.2982278 1.3965724 1.4033910 1.4681589 1.4893173 1.5806160 1.6084006 1.6303514 1.6589195 1.7148444 1.7474004 1.7570763 1.8062928 1.9063274 1.9323148 1.9449965 1.9672793 1.9835365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1302.281 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.18519 0.08333 359 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449165 -3.3436813 -3.3418463 -3.3406236 -3.3349154 -3.3342654 -1.9697821 -1.9696452 -1.9691578 -1.9691080 -1.9690947 -1.9690491 -1.9689104 -1.9688831 -1.9680014 -1.9679807 -1.7278148 -1.7152656 -0.8007312 -0.7441094 -0.5566270 -0.5283274 -0.5183936 -0.5125621 -0.4897723 -0.4036802 -0.2397859 -0.1706937 0.2705751 0.2800119 0.3000410 0.3030434 0.3111355 0.3304958 0.3497743 0.3626183 0.3686056 0.3913003 0.4040489 0.4102948 0.4256069 0.4915671 0.5107872 0.5144964 0.5169440 0.5304934 0.5966245 0.6600629 0.6698195 0.6948009 0.8046675 0.8214647 0.8377718 0.8411777 0.8444008 0.8491681 0.8531051 0.8547027 0.8566185 0.8665056 0.8677861 0.8690278 0.8730583 0.8807760 0.8839537 0.9126442 0.9520843 0.9729869 0.9789746 1.0016368 1.0063269 1.0274064 1.0384386 1.0519579 1.1155686 1.1371488 1.1524111 1.2068671 1.2418309 1.2588768 1.2897789 1.2989235 1.3929342 1.4026501 1.4775964 1.4914964 1.5806435 1.6069183 1.6339573 1.6616320 1.7142029 1.7479023 1.7564457 1.8065935 1.8932188 1.9208646 1.9460979 1.9664956 1.9841982 1.9898984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2255.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1010.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.012 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.16667 360 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449165 -3.3436816 -3.3418459 -3.3406235 -3.3349163 -3.3342666 -1.9697835 -1.9696427 -1.9691636 -1.9691147 -1.9691067 -1.9690567 -1.9689119 -1.9688800 -1.9680205 -1.9679952 -1.7278144 -1.7152665 -0.8007284 -0.7441084 -0.5567804 -0.5281094 -0.5183985 -0.5126851 -0.4897682 -0.4035270 -0.2398592 -0.1707260 0.2668371 0.2839318 0.2991864 0.3042421 0.3114430 0.3270006 0.3494427 0.3654645 0.3685236 0.3904653 0.4047245 0.4103234 0.4257593 0.4917078 0.5115342 0.5144816 0.5169575 0.5311721 0.5967461 0.6585995 0.6682837 0.6986932 0.8064966 0.8198745 0.8373512 0.8401467 0.8446028 0.8495257 0.8529933 0.8545077 0.8574647 0.8662325 0.8675857 0.8691760 0.8726953 0.8804102 0.8843419 0.9131712 0.9501272 0.9682004 0.9753214 1.0015966 1.0103636 1.0265503 1.0430366 1.0494546 1.1135547 1.1351164 1.1509099 1.1947612 1.2525515 1.2618100 1.2883173 1.3006041 1.3865290 1.4041021 1.4873590 1.5064075 1.5825735 1.6059111 1.6431402 1.6667069 1.7124423 1.7467870 1.7570114 1.8072771 1.8634951 1.9045826 1.9339533 1.9511887 1.9721829 1.9985889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 983.336 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.25000 361 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449160 -3.3436815 -3.3418460 -3.3406232 -3.3349159 -3.3342664 -1.9697804 -1.9696378 -1.9691480 -1.9691121 -1.9691091 -1.9690502 -1.9689018 -1.9688751 -1.9680150 -1.9679899 -1.7278132 -1.7152676 -0.8007208 -0.7441063 -0.5569867 -0.5278087 -0.5184041 -0.5128566 -0.4897618 -0.4033170 -0.2399593 -0.1707700 0.2633565 0.2881284 0.2984876 0.3054247 0.3118390 0.3222022 0.3490459 0.3680461 0.3694115 0.3893961 0.4054273 0.4103527 0.4259741 0.4919126 0.5125957 0.5144611 0.5170324 0.5319655 0.5969228 0.6570167 0.6670167 0.7029555 0.8090179 0.8180744 0.8349155 0.8411271 0.8448272 0.8502903 0.8536496 0.8545898 0.8580075 0.8645178 0.8677766 0.8709392 0.8727601 0.8803347 0.8847115 0.9144576 0.9473835 0.9585540 0.9783463 0.9970461 1.0161022 1.0275127 1.0441014 1.0500486 1.1102575 1.1244871 1.1597616 1.1850786 1.2434899 1.2762362 1.2867179 1.3034095 1.3829471 1.4105322 1.4895283 1.5277101 1.5898209 1.6111594 1.6559542 1.6684477 1.7111931 1.7412697 1.7612332 1.8076771 1.8284329 1.8904862 1.9028299 1.9338890 1.9727892 1.9985135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2275.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1276.252 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.18519 0.33333 362 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449160 -3.3436816 -3.3418463 -3.3406233 -3.3349160 -3.3342675 -1.9697870 -1.9696395 -1.9691618 -1.9691263 -1.9691171 -1.9690492 -1.9689072 -1.9688858 -1.9680395 -1.9680000 -1.7278125 -1.7152689 -0.8007150 -0.7441066 -0.5571917 -0.5275058 -0.5184107 -0.5130347 -0.4897564 -0.4031078 -0.2400601 -0.1708142 0.2605618 0.2925190 0.2979905 0.3064102 0.3121852 0.3168666 0.3486541 0.3682036 0.3725899 0.3883328 0.4059096 0.4103679 0.4261924 0.4921064 0.5136650 0.5144371 0.5172154 0.5325499 0.5970992 0.6557188 0.6665538 0.7062703 0.8110705 0.8169339 0.8316160 0.8421486 0.8447366 0.8509316 0.8541142 0.8541608 0.8577038 0.8613214 0.8684392 0.8717230 0.8738661 0.8796958 0.8844438 0.9161570 0.9444475 0.9506723 0.9816477 0.9934060 1.0181013 1.0320081 1.0399137 1.0540346 1.1017584 1.1188070 1.1700627 1.1791096 1.2319124 1.2820088 1.2861855 1.3077086 1.3812415 1.4224253 1.4895518 1.5412662 1.6017332 1.6261463 1.6643793 1.6714420 1.7109956 1.7336125 1.7665063 1.7923179 1.8092548 1.8543527 1.8963355 1.9217792 1.9792631 1.9854614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2313.882 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1020.660 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.41667 363 MATRIX SIZE 1006 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449158 -3.3436817 -3.3418461 -3.3406231 -3.3349156 -3.3342672 -1.9697869 -1.9696367 -1.9691692 -1.9691208 -1.9691077 -1.9690467 -1.9689047 -1.9688834 -1.9680360 -1.9679886 -1.7278118 -1.7152697 -0.8007095 -0.7441046 -0.5573397 -0.5272814 -0.5184152 -0.5131679 -0.4897526 -0.4029538 -0.2401341 -0.1708463 0.2587584 0.2967618 0.2977781 0.3071206 0.3114243 0.3127287 0.3483628 0.3682303 0.3750322 0.3875039 0.4061405 0.4103814 0.4263562 0.4922568 0.5143941 0.5144261 0.5174972 0.5328277 0.5972307 0.6548340 0.6667824 0.7081893 0.8116441 0.8182584 0.8284075 0.8428169 0.8450142 0.8518587 0.8541247 0.8550327 0.8572070 0.8588569 0.8692922 0.8720135 0.8761019 0.8789516 0.8838192 0.9179524 0.9423108 0.9457717 0.9847164 0.9910906 1.0182985 1.0358880 1.0390767 1.0548306 1.0926681 1.1176386 1.1703082 1.1868142 1.2192744 1.2821843 1.2869022 1.3113501 1.3803806 1.4347961 1.4886290 1.5476964 1.6149772 1.6409869 1.6592614 1.6867513 1.7156025 1.7259399 1.7620169 1.7722434 1.8067331 1.8206724 1.9039692 1.9137485 1.9665820 1.9901998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 23.2 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1012 2 allocate phsc 0.0 MB dimensions 1012 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4935.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2253.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1046.903 Mflops Seclr4(Backtransform (CPU)) : 0.030 853.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.50000 364 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449160 -3.3436819 -3.3418465 -3.3406234 -3.3349161 -3.3342678 -1.9697951 -1.9696371 -1.9691774 -1.9691343 -1.9691200 -1.9690592 -1.9689058 -1.9688861 -1.9680416 -1.9680086 -1.7278116 -1.7152700 -0.8007081 -0.7441042 -0.5573937 -0.5271990 -0.5184169 -0.5132183 -0.4897512 -0.4028981 -0.2401613 -0.1708581 0.2581342 0.2975354 0.2993407 0.3077541 0.3084462 0.3126600 0.3482525 0.3682387 0.3759491 0.3871689 0.4061951 0.4103855 0.4264145 0.4923081 0.5144108 0.5146399 0.5176489 0.5328879 0.5972769 0.6545050 0.6669903 0.7087737 0.8115176 0.8194171 0.8266721 0.8429131 0.8445610 0.8525779 0.8535881 0.8553803 0.8565877 0.8575855 0.8695115 0.8718484 0.8777868 0.8778301 0.8831857 0.9186659 0.9415542 0.9438943 0.9860801 0.9900764 1.0182221 1.0345254 1.0433021 1.0531104 1.0891845 1.1174656 1.1689007 1.1951019 1.2107160 1.2819032 1.2871611 1.3126012 1.3800624 1.4400931 1.4880256 1.5496958 1.6232291 1.6406912 1.6605789 1.6936972 1.7167150 1.7371029 1.7382994 1.7740151 1.7981866 1.8130975 1.9089817 1.9125420 1.9557008 1.9976089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1166.085 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.22222 0.00000 365 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448956 -3.3434517 -3.3420806 -3.3406492 -3.3348879 -3.3342910 -1.9697647 -1.9696366 -1.9691487 -1.9691106 -1.9691030 -1.9690503 -1.9688972 -1.9688848 -1.9679934 -1.9679916 -1.7268640 -1.7153365 -0.8020529 -0.7524479 -0.5562637 -0.5306915 -0.5196555 -0.5126417 -0.4807528 -0.4019171 -0.2352703 -0.1702691 0.2763638 0.2764245 0.3029507 0.3047816 0.3132895 0.3282225 0.3507628 0.3580632 0.3682978 0.3913229 0.4027142 0.4134305 0.4275996 0.4881771 0.5046347 0.5108493 0.5144341 0.5283569 0.5992833 0.6484513 0.6652950 0.6882103 0.8072840 0.8235060 0.8364882 0.8425039 0.8455187 0.8473095 0.8544687 0.8545510 0.8551275 0.8673799 0.8677174 0.8696531 0.8717177 0.8816579 0.8869906 0.9175221 0.9491962 0.9772180 0.9901719 0.9917487 0.9991440 1.0298723 1.0450946 1.0664885 1.1191763 1.1342327 1.1761712 1.2179976 1.2231908 1.2567738 1.2936487 1.2972691 1.3914563 1.4003830 1.4624485 1.4955363 1.5731174 1.6227450 1.6416207 1.6612199 1.7387066 1.7568610 1.7848628 1.8060962 1.9123493 1.9312085 1.9333109 1.9734231 1.9891493 1.9913813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 974.522 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.08333 366 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448958 -3.3434522 -3.3420806 -3.3406490 -3.3348869 -3.3342912 -1.9697654 -1.9696364 -1.9691512 -1.9691147 -1.9691078 -1.9690421 -1.9688984 -1.9688842 -1.9679970 -1.9679804 -1.7268637 -1.7153366 -0.8020509 -0.7524484 -0.5563187 -0.5306106 -0.5196576 -0.5126745 -0.4807528 -0.4018886 -0.2352532 -0.1703102 0.2743818 0.2783930 0.3024189 0.3055101 0.3134975 0.3267185 0.3498648 0.3597148 0.3686869 0.3910281 0.4027894 0.4134860 0.4276206 0.4882405 0.5048571 0.5108432 0.5144291 0.5284734 0.5993611 0.6481487 0.6652823 0.6893100 0.8075322 0.8229995 0.8368777 0.8426587 0.8446978 0.8477726 0.8534255 0.8549608 0.8560254 0.8671973 0.8680325 0.8697024 0.8717780 0.8814530 0.8871637 0.9173969 0.9490664 0.9765104 0.9863782 0.9898340 1.0047663 1.0295569 1.0450598 1.0670775 1.1161376 1.1370405 1.1706644 1.2063034 1.2384037 1.2557448 1.2954161 1.2974976 1.3889819 1.3992867 1.4706589 1.4977103 1.5737260 1.6207858 1.6435452 1.6657908 1.7373011 1.7583055 1.7830279 1.8059905 1.8962332 1.9191474 1.9405912 1.9725254 1.9812731 1.9909326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5639.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2255.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 987.908 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.266 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.16667 367 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448960 -3.3434522 -3.3420805 -3.3406494 -3.3348876 -3.3342923 -1.9697699 -1.9696398 -1.9691682 -1.9691207 -1.9691124 -1.9690554 -1.9689034 -1.9688852 -1.9680138 -1.9679869 -1.7268634 -1.7153374 -0.8020491 -0.7524503 -0.5564675 -0.5303902 -0.5196632 -0.5127691 -0.4807526 -0.4018113 -0.2352073 -0.1704231 0.2722636 0.2805981 0.3016220 0.3068527 0.3140294 0.3228628 0.3481637 0.3628476 0.3700951 0.3901570 0.4029529 0.4136329 0.4276714 0.4884067 0.5054746 0.5108246 0.5144184 0.5287251 0.5995738 0.6474698 0.6653151 0.6922165 0.8080414 0.8215904 0.8373581 0.8413464 0.8440974 0.8482081 0.8528713 0.8548090 0.8570976 0.8662531 0.8673677 0.8704183 0.8718578 0.8804668 0.8873087 0.9173083 0.9482449 0.9715277 0.9831436 0.9890071 1.0108417 1.0294691 1.0459966 1.0676241 1.1106740 1.1381382 1.1630938 1.1952192 1.2500333 1.2561494 1.2956686 1.3038681 1.3850839 1.3989390 1.4817315 1.5094430 1.5768770 1.6181503 1.6486706 1.6755946 1.7340153 1.7620832 1.7770865 1.8054449 1.8660362 1.9032576 1.9313534 1.9612410 1.9781175 1.9958417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1007.013 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.22222 0.25000 368 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448959 -3.3434520 -3.3420802 -3.3406492 -3.3348877 -3.3342922 -1.9697594 -1.9696349 -1.9691756 -1.9691230 -1.9691137 -1.9690532 -1.9689091 -1.9688766 -1.9680104 -1.9679920 -1.7268624 -1.7153385 -0.8020450 -0.7524499 -0.5566672 -0.5300888 -0.5196704 -0.5129007 -0.4807515 -0.4017042 -0.2351438 -0.1705775 0.2701734 0.2832028 0.3009323 0.3083056 0.3145962 0.3179973 0.3462802 0.3655549 0.3727869 0.3888234 0.4030600 0.4138269 0.4277472 0.4886422 0.5063526 0.5108034 0.5144544 0.5289454 0.5998731 0.6468278 0.6655983 0.6959716 0.8082253 0.8207119 0.8369055 0.8402808 0.8443053 0.8490589 0.8532328 0.8547180 0.8577748 0.8641115 0.8675625 0.8715561 0.8733750 0.8792563 0.8871732 0.9178948 0.9460555 0.9640367 0.9834050 0.9894921 1.0129752 1.0321001 1.0484766 1.0671733 1.1040108 1.1304406 1.1647171 1.1868716 1.2436222 1.2653803 1.2946238 1.3149678 1.3837845 1.4027201 1.4838220 1.5304919 1.5857785 1.6200598 1.6545330 1.6852454 1.7323170 1.7611017 1.7720384 1.8037040 1.8337792 1.8859477 1.9126018 1.9429478 1.9768362 1.9951114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2293.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 934.284 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.22222 0.33333 369 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448953 -3.3434521 -3.3420800 -3.3406489 -3.3348876 -3.3342927 -1.9697612 -1.9696306 -1.9691615 -1.9691281 -1.9691126 -1.9690458 -1.9689022 -1.9688696 -1.9680300 -1.9679940 -1.7268616 -1.7153396 -0.8020413 -0.7524480 -0.5568638 -0.5297864 -0.5196763 -0.5130363 -0.4807507 -0.4015980 -0.2350798 -0.1707326 0.2683836 0.2862173 0.3002796 0.3095817 0.3124401 0.3158006 0.3444730 0.3675040 0.3760113 0.3872913 0.4029907 0.4140170 0.4278196 0.4888725 0.5072676 0.5107791 0.5145651 0.5289878 0.6001742 0.6463720 0.6662865 0.6994775 0.8073364 0.8212240 0.8344612 0.8403051 0.8444802 0.8503324 0.8539056 0.8544562 0.8577187 0.8614569 0.8681035 0.8719448 0.8754631 0.8786432 0.8865013 0.9190863 0.9424999 0.9583665 0.9835145 0.9923332 1.0120637 1.0372914 1.0507615 1.0664520 1.0940631 1.1231849 1.1657283 1.1869854 1.2338994 1.2703934 1.2932564 1.3245290 1.3834976 1.4130660 1.4818710 1.5460395 1.6022929 1.6303638 1.6573645 1.6931560 1.7345756 1.7448134 1.7769527 1.7966812 1.8083704 1.8588123 1.9052838 1.9266201 1.9796357 1.9814670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1277.476 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.22222 0.41667 370 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448955 -3.3434516 -3.3420800 -3.3406490 -3.3348873 -3.3342928 -1.9697588 -1.9696302 -1.9691750 -1.9691205 -1.9691077 -1.9690519 -1.9689037 -1.9688681 -1.9680229 -1.9679886 -1.7268609 -1.7153404 -0.8020379 -0.7524473 -0.5570059 -0.5295645 -0.5196811 -0.5131379 -0.4807494 -0.4015205 -0.2350327 -0.1708463 0.2671785 0.2892554 0.2994598 0.3083004 0.3107987 0.3161426 0.3431294 0.3688238 0.3785644 0.3859787 0.4028014 0.4141527 0.4278738 0.4890445 0.5079536 0.5107600 0.5147132 0.5288898 0.6003926 0.6460954 0.6671128 0.7019033 0.8060553 0.8226495 0.8319076 0.8399609 0.8448998 0.8516444 0.8541461 0.8550487 0.8573899 0.8591494 0.8685206 0.8727855 0.8777972 0.8780546 0.8849743 0.9200625 0.9396109 0.9552502 0.9832482 0.9959493 1.0101432 1.0433650 1.0514387 1.0667852 1.0827100 1.1201225 1.1625728 1.1959818 1.2226768 1.2729063 1.2919609 1.3298165 1.3831942 1.4255066 1.4787929 1.5530903 1.6201571 1.6423899 1.6613223 1.7004253 1.7233570 1.7413354 1.7737416 1.7843798 1.8004464 1.8337351 1.9092529 1.9180235 1.9618830 1.9830978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2262.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 969.627 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.22222 0.50000 371 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448956 -3.3434520 -3.3420802 -3.3406494 -3.3348875 -3.3342931 -1.9697667 -1.9696343 -1.9691820 -1.9691277 -1.9691158 -1.9690508 -1.9689103 -1.9688645 -1.9680243 -1.9679962 -1.7268607 -1.7153408 -0.8020370 -0.7524489 -0.5570574 -0.5294837 -0.5196831 -0.5131758 -0.4807495 -0.4014923 -0.2350154 -0.1708881 0.2667532 0.2908438 0.2988093 0.3067968 0.3111046 0.3162966 0.3426276 0.3693175 0.3795511 0.3854251 0.4026931 0.4142014 0.4278890 0.4891068 0.5082035 0.5107495 0.5147880 0.5288207 0.6004717 0.6459955 0.6674954 0.7027543 0.8054293 0.8234435 0.8305311 0.8397784 0.8449096 0.8524623 0.8536777 0.8561732 0.8562718 0.8579858 0.8687525 0.8729411 0.8775177 0.8793425 0.8835462 0.9202926 0.9385757 0.9541960 0.9831529 0.9977396 1.0089040 1.0468728 1.0510755 1.0674712 1.0768464 1.1193772 1.1609928 1.2041787 1.2141637 1.2737424 1.2913934 1.3313887 1.3830469 1.4312447 1.4770683 1.5550836 1.6346698 1.6351425 1.6745556 1.6985640 1.7144154 1.7473133 1.7612313 1.7859890 1.7962322 1.8252040 1.9092823 1.9211945 1.9500523 1.9843661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2290.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 987.544 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.00000 372 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448463 -3.3432137 -3.3423241 -3.3407033 -3.3348554 -3.3343207 -1.9697406 -1.9696224 -1.9691451 -1.9691287 -1.9691100 -1.9690484 -1.9688891 -1.9688763 -1.9679868 -1.9679841 -1.7258135 -1.7154673 -0.8033376 -0.7609105 -0.5550307 -0.5324511 -0.5209608 -0.5131012 -0.4721057 -0.4013029 -0.2298600 -0.1700611 0.2750379 0.2763376 0.3059352 0.3093182 0.3168917 0.3245273 0.3513763 0.3518530 0.3717252 0.3916261 0.4014731 0.4168595 0.4296013 0.4830739 0.5004012 0.5067125 0.5124466 0.5255367 0.6022052 0.6381548 0.6601880 0.6833167 0.8083201 0.8273427 0.8351653 0.8416010 0.8452795 0.8475262 0.8525421 0.8547949 0.8564195 0.8673357 0.8682445 0.8704437 0.8710221 0.8823086 0.8906954 0.9198179 0.9442598 0.9741490 0.9790977 0.9956775 1.0057265 1.0299401 1.0546352 1.0800060 1.1260270 1.1313179 1.2008929 1.2116617 1.2276768 1.2497698 1.2920922 1.3021678 1.3885745 1.4011350 1.4578939 1.5025529 1.5712194 1.5992298 1.6574748 1.6907573 1.7534777 1.7720794 1.8155974 1.8177248 1.9068397 1.9110644 1.9333792 1.9571061 1.9932211 1.9959396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 966.184 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.25926 0.08333 373 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448468 -3.3432138 -3.3423240 -3.3407035 -3.3348548 -3.3343216 -1.9697400 -1.9696261 -1.9691703 -1.9691301 -1.9691134 -1.9690539 -1.9688921 -1.9688770 -1.9679937 -1.9679823 -1.7258136 -1.7154674 -0.8033369 -0.7609123 -0.5550823 -0.5323722 -0.5209639 -0.5131247 -0.4721098 -0.4012959 -0.2298075 -0.1701234 0.2746747 0.2768370 0.3055541 0.3097310 0.3171067 0.3228880 0.3490283 0.3551993 0.3721705 0.3911855 0.4014368 0.4169985 0.4295965 0.4831614 0.5005576 0.5067055 0.5124210 0.5255093 0.6023290 0.6381181 0.6605432 0.6840874 0.8081407 0.8267526 0.8354501 0.8416713 0.8447620 0.8474112 0.8520888 0.8549601 0.8568048 0.8668241 0.8681664 0.8705208 0.8711638 0.8817590 0.8906867 0.9193777 0.9447160 0.9744846 0.9769656 0.9942090 1.0086229 1.0306245 1.0521174 1.0819761 1.1190845 1.1370649 1.1871602 1.2126132 1.2339898 1.2512235 1.2963125 1.3022042 1.3873099 1.4002695 1.4649841 1.5036016 1.5722625 1.6011286 1.6564099 1.6942874 1.7514917 1.7738968 1.8115926 1.8177307 1.8920381 1.9046290 1.9388450 1.9564630 1.9888632 1.9973574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1011.717 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.16667 374 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448466 -3.3432133 -3.3423242 -3.3407033 -3.3348551 -3.3343214 -1.9697366 -1.9696261 -1.9691626 -1.9691279 -1.9691060 -1.9690468 -1.9688918 -1.9688750 -1.9679966 -1.9679746 -1.7258130 -1.7154681 -0.8033362 -0.7609131 -0.5552200 -0.5321565 -0.5209704 -0.5131904 -0.4721192 -0.4012755 -0.2296627 -0.1702941 0.2739197 0.2780753 0.3045511 0.3107716 0.3173672 0.3192506 0.3469433 0.3593371 0.3736433 0.3898714 0.4013118 0.4173699 0.4295853 0.4834125 0.5010060 0.5066876 0.5123710 0.5253966 0.6026739 0.6380884 0.6615084 0.6862762 0.8076299 0.8255741 0.8365325 0.8416015 0.8440701 0.8480654 0.8518778 0.8550212 0.8577415 0.8658243 0.8682045 0.8708593 0.8719814 0.8808319 0.8906844 0.9187797 0.9452192 0.9722272 0.9753459 0.9928211 1.0133258 1.0328306 1.0480881 1.0850084 1.1101511 1.1406019 1.1714874 1.2044882 1.2448953 1.2513393 1.3010002 1.3105337 1.3863777 1.3990797 1.4762784 1.5115759 1.5763824 1.6059187 1.6555476 1.7024970 1.7473494 1.7788185 1.8020060 1.8135893 1.8664021 1.8912667 1.9374690 1.9511209 1.9898710 1.9957417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1242.371 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.25926 0.25000 375 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448465 -3.3432132 -3.3423237 -3.3407035 -3.3348552 -3.3343218 -1.9697365 -1.9696191 -1.9691756 -1.9691364 -1.9691091 -1.9690507 -1.9688904 -1.9688678 -1.9680001 -1.9679868 -1.7258121 -1.7154691 -0.8033343 -0.7609150 -0.5554054 -0.5318629 -0.5209791 -0.5132829 -0.4721319 -0.4012480 -0.2294633 -0.1705289 0.2730243 0.2799922 0.3028612 0.3121373 0.3140264 0.3188980 0.3448209 0.3632046 0.3762191 0.3878174 0.4010073 0.4178553 0.4295607 0.4837500 0.5016459 0.5066621 0.5123348 0.5251388 0.6031426 0.6381522 0.6628542 0.6894288 0.8064300 0.8247165 0.8370122 0.8398807 0.8438762 0.8488205 0.8521318 0.8547555 0.8583531 0.8640088 0.8681451 0.8714431 0.8739202 0.8797238 0.8899855 0.9189117 0.9440060 0.9671062 0.9762072 0.9935255 1.0157255 1.0363550 1.0471171 1.0855150 1.1012623 1.1354561 1.1639088 1.1982612 1.2447539 1.2545266 1.3005526 1.3273857 1.3890090 1.3999990 1.4782123 1.5308801 1.5847311 1.6128847 1.6573437 1.7108536 1.7446411 1.7801455 1.7900833 1.8043990 1.8399361 1.8771803 1.9262388 1.9454966 1.9783186 1.9959847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 971.992 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.25926 0.33333 376 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448463 -3.3432134 -3.3423236 -3.3407039 -3.3348553 -3.3343228 -1.9697355 -1.9696214 -1.9691770 -1.9691424 -1.9691142 -1.9690502 -1.9688926 -1.9688661 -1.9680184 -1.9679854 -1.7258114 -1.7154701 -0.8033329 -0.7609172 -0.5555873 -0.5315706 -0.5209881 -0.5133784 -0.4721456 -0.4012211 -0.2292620 -0.1707659 0.2721856 0.2825899 0.3000328 0.3106342 0.3135478 0.3196807 0.3427161 0.3664144 0.3793663 0.3853805 0.4004391 0.4183116 0.4295357 0.4840840 0.5023188 0.5066332 0.5123486 0.5247553 0.6036046 0.6382927 0.6643314 0.6927415 0.8045479 0.8248278 0.8360848 0.8381910 0.8441500 0.8499220 0.8530049 0.8544584 0.8583870 0.8616598 0.8683024 0.8719770 0.8755100 0.8790960 0.8888287 0.9193628 0.9413050 0.9630594 0.9771899 0.9964248 1.0149123 1.0406429 1.0504130 1.0820019 1.0919509 1.1278357 1.1594388 1.1995366 1.2373478 1.2589202 1.2998419 1.3396620 1.3919300 1.4085807 1.4744960 1.5479024 1.6005864 1.6233060 1.6610755 1.7163532 1.7457301 1.7586090 1.7879631 1.7979143 1.8171633 1.8611022 1.9193601 1.9376946 1.9706034 1.9823288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1030.074 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.25926 0.41667 377 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448464 -3.3432131 -3.3423237 -3.3407042 -3.3348552 -3.3343227 -1.9697415 -1.9696201 -1.9691952 -1.9691434 -1.9691022 -1.9690535 -1.9688964 -1.9688676 -1.9680179 -1.9679811 -1.7258108 -1.7154709 -0.8033318 -0.7609169 -0.5557188 -0.5313563 -0.5209945 -0.5134498 -0.4721551 -0.4012015 -0.2291135 -0.1709406 0.2715923 0.2856749 0.2962612 0.3089195 0.3146485 0.3202964 0.3410826 0.3688096 0.3819972 0.3832198 0.3997445 0.4186304 0.4295241 0.4843293 0.5028375 0.5066100 0.5123982 0.5243823 0.6039399 0.6384187 0.6655439 0.6952922 0.8026613 0.8255587 0.8343094 0.8371045 0.8445016 0.8508221 0.8537006 0.8549805 0.8580902 0.8595806 0.8683145 0.8728589 0.8759263 0.8799574 0.8870038 0.9193449 0.9394127 0.9605291 0.9781070 1.0006512 1.0119946 1.0454199 1.0560825 1.0741252 1.0843625 1.1239901 1.1552029 1.2067600 1.2279837 1.2614921 1.2991842 1.3452704 1.3928092 1.4224727 1.4691029 1.5551662 1.6187667 1.6374936 1.6669367 1.7210090 1.7257893 1.7526079 1.7792680 1.7961576 1.8036605 1.8473420 1.9203527 1.9338812 1.9620903 1.9676888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.25926 0.50000 378 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448464 -3.3432129 -3.3423230 -3.3407037 -3.3348547 -3.3343220 -1.9697380 -1.9696158 -1.9691880 -1.9691276 -1.9690832 -1.9690460 -1.9688919 -1.9688640 -1.9680137 -1.9679761 -1.7258106 -1.7154711 -0.8033309 -0.7609151 -0.5557661 -0.5312774 -0.5209966 -0.5134757 -0.4721582 -0.4011934 -0.2290587 -0.1710046 0.2713790 0.2877587 0.2938234 0.3084502 0.3150712 0.3205307 0.3404583 0.3697995 0.3821555 0.3831708 0.3994043 0.4187478 0.4295195 0.4844226 0.5030359 0.5066051 0.5124342 0.5242251 0.6040639 0.6384668 0.6660275 0.6962554 0.8018841 0.8262974 0.8335116 0.8367640 0.8450130 0.8515162 0.8539695 0.8565654 0.8570987 0.8588281 0.8686424 0.8731207 0.8760988 0.8815628 0.8856130 0.9191009 0.9389729 0.9597623 0.9785099 1.0036380 1.0096305 1.0479464 1.0629404 1.0651985 1.0818440 1.1230402 1.1534754 1.2142448 1.2200719 1.2623644 1.2989157 1.3467310 1.3930786 1.4296759 1.4658831 1.5569115 1.6261861 1.6442901 1.6779733 1.7048902 1.7244671 1.7516785 1.7810184 1.7855987 1.8039022 1.8423978 1.9212801 1.9400345 1.9472014 1.9666516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1853.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1015.098 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.29630 0.00000 379 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447688 -3.3429691 -3.3425731 -3.3407857 -3.3348194 -3.3343546 -1.9697169 -1.9696079 -1.9691835 -1.9691449 -1.9691078 -1.9690542 -1.9688874 -1.9688651 -1.9679948 -1.9679811 -1.7246958 -1.7156755 -0.8044472 -0.7691384 -0.5530712 -0.5335154 -0.5223831 -0.5139336 -0.4639118 -0.4020274 -0.2236381 -0.1702370 0.2729176 0.2729490 0.3098922 0.3134738 0.3218641 0.3231233 0.3465922 0.3523744 0.3756014 0.3920121 0.4000752 0.4201341 0.4316235 0.4771602 0.4972968 0.5022893 0.5104915 0.5217095 0.6050280 0.6303187 0.6559974 0.6782763 0.8084724 0.8318212 0.8327434 0.8406367 0.8432766 0.8474536 0.8523620 0.8547506 0.8575996 0.8666781 0.8686460 0.8698420 0.8724668 0.8827470 0.8941557 0.9185768 0.9401095 0.9612506 0.9791465 0.9966211 1.0141534 1.0286924 1.0629855 1.0913792 1.1272121 1.1375067 1.2046235 1.2205382 1.2417629 1.2428350 1.2932946 1.3043375 1.3892509 1.4030489 1.4542803 1.5118874 1.5710450 1.5756458 1.6746851 1.7135769 1.7593625 1.7949838 1.8365907 1.8420860 1.8875545 1.8991946 1.9198459 1.9520526 1.9969773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1039.267 Mflops Seclr4(Backtransform (CPU)) : 0.070 349.341 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.08333 380 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447688 -3.3429689 -3.3425733 -3.3407856 -3.3348188 -3.3343548 -1.9697166 -1.9696058 -1.9691692 -1.9691457 -1.9691094 -1.9690532 -1.9688861 -1.9688713 -1.9679877 -1.9679768 -1.7246956 -1.7156755 -0.8044469 -0.7691388 -0.5531174 -0.5334402 -0.5223862 -0.5139465 -0.4639211 -0.4020345 -0.2235596 -0.1703092 0.2708419 0.2751745 0.3095072 0.3136748 0.3203085 0.3233913 0.3466927 0.3535856 0.3759798 0.3913181 0.4000506 0.4203955 0.4315619 0.4772685 0.4974075 0.5022831 0.5104569 0.5215910 0.6051954 0.6304233 0.6564277 0.6789149 0.8082457 0.8303352 0.8343097 0.8407795 0.8432166 0.8476992 0.8517714 0.8548529 0.8579062 0.8665881 0.8686301 0.8697683 0.8725060 0.8823639 0.8940776 0.9182420 0.9411159 0.9619805 0.9766667 0.9985420 1.0142216 1.0295554 1.0598731 1.0934615 1.1212826 1.1417965 1.1910047 1.2285079 1.2309502 1.2524649 1.2992999 1.3047350 1.3889842 1.4028706 1.4607610 1.5109158 1.5748044 1.5772565 1.6726626 1.7158549 1.7580595 1.7970567 1.8321471 1.8392881 1.8822160 1.8901661 1.9225812 1.9571407 1.9902763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.16667 381 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447694 -3.3429690 -3.3425735 -3.3407857 -3.3348191 -3.3343550 -1.9697180 -1.9696120 -1.9691763 -1.9691401 -1.9691066 -1.9690478 -1.9688907 -1.9688727 -1.9679919 -1.9679757 -1.7246953 -1.7156762 -0.8044480 -0.7691413 -0.5532416 -0.5332357 -0.5223956 -0.5139851 -0.4639467 -0.4020544 -0.2233442 -0.1705078 0.2690482 0.2774326 0.3078153 0.3144952 0.3174156 0.3237951 0.3462265 0.3568686 0.3772258 0.3893602 0.3998769 0.4210934 0.4313880 0.4775678 0.4977222 0.5022632 0.5103674 0.5212369 0.6056465 0.6307280 0.6576092 0.6807407 0.8071931 0.8284390 0.8356444 0.8407609 0.8430146 0.8483464 0.8510044 0.8549525 0.8584739 0.8656666 0.8686009 0.8699355 0.8728740 0.8814281 0.8935931 0.9176834 0.9426317 0.9640737 0.9720564 1.0004024 1.0158901 1.0318433 1.0537196 1.0970848 1.1116688 1.1447468 1.1731408 1.2169637 1.2398905 1.2561374 1.3034366 1.3182185 1.3898986 1.4025806 1.4733618 1.5127853 1.5810135 1.5849155 1.6687148 1.7205409 1.7556289 1.8019756 1.8210743 1.8261802 1.8706651 1.8756188 1.9263251 1.9569919 1.9843574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1041.667 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.29630 0.25000 382 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447692 -3.3429691 -3.3425734 -3.3407860 -3.3348191 -3.3343551 -1.9697186 -1.9696171 -1.9691841 -1.9691471 -1.9691091 -1.9690494 -1.9688904 -1.9688713 -1.9679958 -1.9679784 -1.7246945 -1.7156771 -0.8044476 -0.7691442 -0.5534076 -0.5329577 -0.5224074 -0.5140395 -0.4639811 -0.4020817 -0.2230468 -0.1707821 0.2676799 0.2796184 0.3044606 0.3149582 0.3160769 0.3243506 0.3449389 0.3609360 0.3794580 0.3864736 0.3993477 0.4220231 0.4311329 0.4779773 0.4981794 0.5022341 0.5102638 0.5206942 0.6062588 0.6311519 0.6592584 0.6834063 0.8055838 0.8271499 0.8361347 0.8398279 0.8431630 0.8488460 0.8510684 0.8548555 0.8589008 0.8643360 0.8680534 0.8705862 0.8735506 0.8807853 0.8924835 0.9177947 0.9426692 0.9650923 0.9699058 1.0003486 1.0195815 1.0350098 1.0487241 1.0990462 1.1013597 1.1394952 1.1619879 1.2096407 1.2456051 1.2548341 1.3033107 1.3388374 1.3949541 1.4032449 1.4774678 1.5269530 1.5878996 1.5974786 1.6664342 1.7248478 1.7549242 1.7963630 1.8062734 1.8132635 1.8494990 1.8697695 1.9290915 1.9473546 1.9762045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 958.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 836.670 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.29630 0.33333 383 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447692 -3.3429690 -3.3425734 -3.3407860 -3.3348195 -3.3343558 -1.9697163 -1.9696147 -1.9691817 -1.9691578 -1.9691084 -1.9690576 -1.9688880 -1.9688720 -1.9680080 -1.9679840 -1.7246938 -1.7156780 -0.8044489 -0.7691464 -0.5535699 -0.5326819 -0.5224190 -0.5140958 -0.4640146 -0.4021091 -0.2227459 -0.1710601 0.2667804 0.2816536 0.3004367 0.3136665 0.3176166 0.3249872 0.3432633 0.3648577 0.3822247 0.3832662 0.3983252 0.4229343 0.4308589 0.4783874 0.4986670 0.5022037 0.5101885 0.5200669 0.6068657 0.6315770 0.6609668 0.6862800 0.8035659 0.8267878 0.8357172 0.8382130 0.8433547 0.8497569 0.8520911 0.8548218 0.8589689 0.8623709 0.8678781 0.8714196 0.8742160 0.8809284 0.8912012 0.9178412 0.9417011 0.9624084 0.9724857 1.0011408 1.0216792 1.0384901 1.0476875 1.0905054 1.0975179 1.1312790 1.1558846 1.2085117 1.2484802 1.2515864 1.3029975 1.3526152 1.4031026 1.4096052 1.4730039 1.5441954 1.6008196 1.6112982 1.6674394 1.7286729 1.7522877 1.7714527 1.7888749 1.8162272 1.8312597 1.8616185 1.9304848 1.9417196 1.9660770 1.9958680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1194.008 Mflops Seclr4(Backtransform (CPU)) : 0.030 830.003 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.29630 0.41667 384 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447688 -3.3429684 -3.3425732 -3.3407865 -3.3348191 -3.3343555 -1.9697215 -1.9696136 -1.9691862 -1.9691487 -1.9690875 -1.9690529 -1.9688908 -1.9688682 -1.9680092 -1.9679717 -1.7246933 -1.7156786 -0.8044488 -0.7691480 -0.5536869 -0.5324800 -0.5224280 -0.5141378 -0.4640391 -0.4021290 -0.2225233 -0.1712659 0.2663061 0.2833439 0.2971095 0.3129563 0.3188809 0.3255302 0.3418228 0.3682130 0.3797516 0.3853058 0.3970021 0.4236016 0.4306380 0.4786903 0.4990497 0.5021782 0.5101588 0.5195520 0.6073071 0.6318868 0.6622824 0.6885378 0.8019690 0.8270550 0.8349110 0.8365579 0.8438238 0.8502975 0.8532264 0.8556351 0.8589967 0.8607679 0.8678649 0.8724952 0.8740695 0.8824591 0.8896702 0.9171189 0.9412284 0.9602085 0.9749221 1.0034307 1.0207023 1.0416105 1.0507909 1.0800400 1.0937922 1.1274038 1.1514497 1.2109308 1.2454484 1.2522109 1.3026886 1.3579187 1.4054441 1.4265110 1.4652893 1.5522470 1.6144783 1.6314050 1.6700177 1.7288877 1.7351096 1.7560950 1.7841235 1.8064973 1.8266704 1.8525783 1.9343384 1.9437627 1.9569966 1.9793471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.29630 0.50000 385 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447691 -3.3429681 -3.3425729 -3.3407862 -3.3348186 -3.3343555 -1.9697197 -1.9696133 -1.9691903 -1.9691478 -1.9690715 -1.9690515 -1.9688845 -1.9688717 -1.9680063 -1.9679615 -1.7246931 -1.7156788 -0.8044488 -0.7691495 -0.5537293 -0.5324064 -0.5224313 -0.5141535 -0.4640487 -0.4021358 -0.2224413 -0.1713416 0.2661632 0.2840898 0.2957446 0.3127306 0.3193686 0.3257476 0.3412470 0.3698788 0.3780772 0.3866027 0.3962635 0.4238468 0.4305548 0.4788006 0.4991968 0.5021721 0.5101580 0.5193508 0.6074722 0.6319943 0.6627776 0.6893949 0.8013234 0.8273503 0.8346838 0.8357764 0.8439806 0.8506303 0.8537390 0.8567034 0.8590739 0.8596008 0.8678489 0.8733215 0.8736433 0.8835081 0.8887650 0.9166250 0.9413244 0.9593848 0.9758375 1.0049998 1.0193675 1.0429785 1.0535986 1.0746564 1.0919046 1.1266089 1.1497324 1.2125824 1.2433054 1.2528892 1.3025591 1.3590923 1.4062306 1.4367262 1.4593871 1.5539347 1.6187781 1.6479289 1.6705716 1.7118901 1.7431320 1.7443808 1.7896154 1.7956674 1.8271125 1.8484667 1.9396434 1.9477567 1.9503086 1.9698327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1303.272 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.33333 0.00000 386 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446642 -3.3428257 -3.3427223 -3.3408952 -3.3347808 -3.3343912 -1.9697005 -1.9696062 -1.9691964 -1.9691622 -1.9691073 -1.9690575 -1.9688900 -1.9688795 -1.9679946 -1.9679829 -1.7235435 -1.7159775 -0.8052277 -0.7768428 -0.5505794 -0.5338708 -0.5239300 -0.5151683 -0.4561588 -0.4040761 -0.2167975 -0.1710009 0.2678641 0.2697908 0.3128216 0.3151340 0.3225947 0.3320376 0.3431090 0.3541728 0.3794044 0.3921898 0.3985662 0.4221986 0.4341311 0.4711807 0.4950029 0.4978818 0.5080767 0.5170499 0.6076050 0.6248547 0.6531800 0.6732528 0.8085764 0.8295916 0.8356829 0.8395187 0.8412470 0.8463614 0.8535196 0.8544959 0.8582090 0.8662730 0.8689502 0.8690766 0.8732189 0.8829620 0.8968944 0.9140289 0.9377687 0.9524170 0.9783462 0.9927124 1.0238444 1.0294538 1.0686498 1.0989881 1.1235045 1.1517719 1.1970058 1.2284764 1.2356449 1.2716314 1.2971336 1.3029159 1.3957711 1.4025576 1.4496938 1.5271170 1.5476237 1.5841265 1.6868532 1.7209061 1.7694216 1.8224151 1.8272804 1.8597110 1.8760272 1.9003208 1.9085410 1.9543696 1.9969474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.33333 0.08333 387 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446641 -3.3428256 -3.3427220 -3.3408949 -3.3347799 -3.3343911 -1.9696990 -1.9696051 -1.9691855 -1.9691497 -1.9691050 -1.9690527 -1.9688873 -1.9688772 -1.9679844 -1.9679732 -1.7235434 -1.7159775 -0.8052279 -0.7768433 -0.5506190 -0.5338015 -0.5239333 -0.5151714 -0.4561741 -0.4040922 -0.2167044 -0.1710709 0.2658004 0.2716223 0.3120818 0.3156072 0.3218994 0.3322109 0.3439586 0.3546074 0.3796774 0.3911753 0.3986835 0.4225714 0.4340029 0.4712941 0.4950925 0.4978768 0.5080372 0.5169052 0.6077719 0.6249869 0.6535038 0.6738599 0.8082865 0.8291338 0.8360285 0.8398443 0.8414343 0.8467829 0.8529658 0.8547683 0.8586117 0.8663752 0.8688156 0.8692272 0.8733142 0.8828767 0.8965655 0.9143045 0.9387995 0.9533585 0.9758695 0.9957055 1.0224034 1.0305327 1.0660920 1.1000444 1.1204184 1.1527339 1.1891243 1.2241341 1.2375158 1.2740278 1.3018585 1.3065430 1.3962094 1.4028425 1.4558117 1.5233860 1.5538120 1.5858791 1.6842147 1.7214735 1.7689680 1.8213362 1.8282765 1.8536954 1.8704880 1.8985665 1.9076380 1.9615888 1.9878480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1558.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 992.028 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.14815 0.33333 0.16667 388 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446638 -3.3428255 -3.3427219 -3.3408948 -3.3347801 -3.3343913 -1.9696989 -1.9696038 -1.9691848 -1.9691608 -1.9690982 -1.9690485 -1.9688858 -1.9688650 -1.9679869 -1.9679730 -1.7235430 -1.7159780 -0.8052298 -0.7768463 -0.5507261 -0.5336144 -0.5239437 -0.5151835 -0.4562166 -0.4041370 -0.2164486 -0.1712635 0.2632170 0.2734586 0.3101907 0.3170099 0.3206707 0.3323731 0.3453426 0.3562423 0.3805924 0.3885604 0.3986670 0.4235885 0.4336140 0.4716038 0.4953408 0.4978570 0.5079334 0.5164830 0.6082294 0.6253231 0.6544176 0.6755149 0.8072763 0.8280480 0.8362684 0.8401213 0.8416761 0.8477688 0.8520304 0.8546384 0.8593531 0.8660009 0.8685672 0.8694501 0.8731541 0.8825744 0.8956158 0.9149249 0.9405040 0.9559626 0.9718054 1.0008397 1.0197131 1.0327635 1.0603010 1.1013984 1.1137529 1.1510997 1.1745822 1.2180926 1.2379017 1.2771835 1.3023678 1.3268059 1.3984054 1.4031643 1.4709561 1.5190520 1.5662569 1.5905926 1.6781916 1.7224010 1.7681970 1.8144188 1.8317853 1.8346316 1.8647375 1.8871664 1.9098046 1.9701924 1.9775921 1.9935592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1005.647 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.33333 0.25000 389 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446643 -3.3428256 -3.3427215 -3.3408947 -3.3347802 -3.3343916 -1.9696966 -1.9696050 -1.9691861 -1.9691574 -1.9691026 -1.9690539 -1.9688867 -1.9688660 -1.9679882 -1.9679739 -1.7235423 -1.7159788 -0.8052314 -0.7768498 -0.5508698 -0.5333600 -0.5239580 -0.5152018 -0.4562751 -0.4041980 -0.2160950 -0.1715315 0.2611055 0.2742725 0.3082299 0.3188373 0.3197987 0.3324274 0.3456292 0.3593363 0.3822703 0.3850223 0.3980803 0.4250233 0.4329857 0.4720228 0.4957011 0.4978320 0.5077969 0.5158685 0.6088686 0.6257569 0.6557417 0.6778066 0.8057947 0.8271987 0.8360378 0.8398114 0.8422038 0.8487928 0.8514567 0.8549751 0.8596391 0.8651052 0.8681387 0.8698109 0.8732511 0.8825505 0.8943905 0.9158577 0.9414091 0.9589476 0.9691730 1.0044273 1.0187245 1.0352966 1.0542685 1.0990673 1.1077478 1.1417714 1.1650489 1.2133708 1.2395147 1.2770626 1.3023544 1.3500360 1.4043085 1.4043907 1.4835246 1.5231504 1.5811146 1.5971810 1.6725729 1.7235582 1.7672234 1.7984296 1.8095527 1.8388816 1.8583635 1.8705235 1.9147059 1.9614754 1.9702722 1.9946602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.33333 0.33333 390 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446644 -3.3428254 -3.3427215 -3.3408946 -3.3347801 -3.3343921 -1.9696973 -1.9696007 -1.9691824 -1.9691698 -1.9690964 -1.9690584 -1.9688809 -1.9688652 -1.9679922 -1.9679682 -1.7235417 -1.7159795 -0.8052335 -0.7768526 -0.5510097 -0.5331083 -0.5239716 -0.5152214 -0.4563326 -0.4042595 -0.2157365 -0.1718044 0.2596624 0.2740929 0.3070395 0.3185297 0.3213629 0.3325338 0.3448660 0.3631934 0.3807517 0.3849459 0.3967618 0.4266350 0.4321459 0.4724426 0.4960904 0.4978005 0.5076723 0.5152004 0.6095235 0.6261563 0.6571675 0.6801066 0.8044285 0.8268628 0.8353361 0.8389731 0.8424314 0.8499090 0.8519439 0.8551473 0.8596888 0.8639697 0.8675195 0.8704754 0.8732050 0.8830982 0.8935191 0.9160718 0.9420049 0.9590381 0.9700857 1.0065092 1.0201193 1.0372618 1.0504094 1.0914439 1.1029931 1.1324426 1.1591777 1.2116394 1.2421147 1.2745400 1.3021045 1.3653199 1.4070756 1.4179704 1.4829385 1.5370124 1.5999566 1.6045795 1.6701339 1.7255677 1.7586189 1.7744333 1.7964333 1.8345747 1.8542687 1.8585298 1.9205610 1.9454419 1.9678248 1.9952748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2424.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1172.876 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.33333 0.41667 391 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446646 -3.3428256 -3.3427212 -3.3408950 -3.3347799 -3.3343923 -1.9696978 -1.9696106 -1.9691876 -1.9691704 -1.9690804 -1.9690582 -1.9688816 -1.9688734 -1.9680023 -1.9679699 -1.7235413 -1.7159801 -0.8052348 -0.7768561 -0.5511105 -0.5329251 -0.5239820 -0.5152365 -0.4563752 -0.4043051 -0.2154709 -0.1720076 0.2588797 0.2734924 0.3066246 0.3178973 0.3229982 0.3327102 0.3438927 0.3671115 0.3766298 0.3877788 0.3948179 0.4282083 0.4311115 0.4727485 0.4963988 0.4977728 0.5075903 0.5146727 0.6100199 0.6264272 0.6582829 0.6817968 0.8035440 0.8267921 0.8343155 0.8380484 0.8426329 0.8500442 0.8531166 0.8559605 0.8597762 0.8623395 0.8671826 0.8709744 0.8728984 0.8842813 0.8925353 0.9151428 0.9429249 0.9572970 0.9724713 1.0092684 1.0207910 1.0371525 1.0506119 1.0831918 1.0974936 1.1288447 1.1550970 1.2117318 1.2444243 1.2716130 1.3017637 1.3709254 1.4098013 1.4376579 1.4745859 1.5464440 1.6106374 1.6259105 1.6688375 1.7255462 1.7348206 1.7615196 1.7945010 1.8210421 1.8508991 1.8558953 1.9258800 1.9350370 1.9663324 1.9932925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1914.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2270.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1016.866 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.053 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.33333 0.50000 392 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446644 -3.3428252 -3.3427209 -3.3408946 -3.3347796 -3.3343920 -1.9696885 -1.9696080 -1.9691912 -1.9691589 -1.9690683 -1.9690480 -1.9688758 -1.9688671 -1.9679937 -1.9679603 -1.7235411 -1.7159802 -0.8052351 -0.7768550 -0.5511463 -0.5328579 -0.5239852 -0.5152419 -0.4563902 -0.4043213 -0.2153730 -0.1720825 0.2586426 0.2731876 0.3065632 0.3176553 0.3236256 0.3328083 0.3434638 0.3697538 0.3738829 0.3896131 0.3933322 0.4293025 0.4302188 0.4728618 0.4965193 0.4977636 0.5075662 0.5144750 0.6102062 0.6265227 0.6587125 0.6824179 0.8033806 0.8270723 0.8342117 0.8377083 0.8427084 0.8502199 0.8537251 0.8569092 0.8601109 0.8614604 0.8671812 0.8714601 0.8728357 0.8851893 0.8923368 0.9145848 0.9435710 0.9564911 0.9735063 1.0112424 1.0201996 1.0368355 1.0518871 1.0793134 1.0950873 1.1282668 1.1535710 1.2120554 1.2453621 1.2703238 1.3016173 1.3721190 1.4109347 1.4513323 1.4657443 1.5488648 1.6131424 1.6474008 1.6618116 1.7150015 1.7323136 1.7554939 1.7993188 1.8109904 1.8505929 1.8546019 1.9293237 1.9308021 1.9657917 1.9919615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1388.889 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.14815 0.37037 0.00000 393 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445335 -3.3430772 -3.3424764 -3.3410291 -3.3347393 -3.3344303 -1.9696884 -1.9696025 -1.9692026 -1.9691729 -1.9691056 -1.9690564 -1.9689006 -1.9688901 -1.9679948 -1.9679814 -1.7223895 -1.7163868 -0.8055194 -0.7838059 -0.5477334 -0.5336838 -0.5254962 -0.5168011 -0.4487888 -0.4073244 -0.2095996 -0.1725544 0.2626172 0.2658314 0.3146245 0.3147214 0.3261218 0.3377563 0.3458213 0.3569574 0.3828452 0.3920985 0.3970465 0.4218203 0.4376575 0.4655531 0.4934982 0.4939167 0.5049959 0.5119673 0.6099161 0.6213434 0.6518760 0.6684996 0.8087970 0.8256331 0.8382467 0.8383250 0.8404913 0.8456203 0.8543097 0.8547024 0.8588831 0.8654441 0.8688875 0.8694363 0.8739480 0.8832424 0.8988856 0.9076421 0.9374124 0.9471299 0.9768781 0.9851887 1.0330957 1.0345648 1.0706005 1.1014957 1.1220647 1.1643333 1.1923373 1.2330745 1.2337737 1.2957911 1.3015675 1.3036068 1.3980812 1.4080583 1.4439499 1.5348560 1.5497861 1.5921714 1.6939416 1.7158919 1.7723688 1.7998792 1.8369417 1.8729383 1.8738753 1.8908471 1.9401593 1.9412943 1.9925224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.08333 394 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445332 -3.3430772 -3.3424763 -3.3410291 -3.3347386 -3.3344308 -1.9696878 -1.9696022 -1.9692006 -1.9691713 -1.9691031 -1.9690553 -1.9688990 -1.9688854 -1.9679908 -1.9679842 -1.7223895 -1.7163868 -0.8055202 -0.7838067 -0.5477664 -0.5336247 -0.5254988 -0.5167959 -0.4488104 -0.4073462 -0.2095028 -0.1726109 0.2607649 0.2668458 0.3131379 0.3166858 0.3257692 0.3389243 0.3456948 0.3571417 0.3830062 0.3907413 0.3974055 0.4221886 0.4375190 0.4656583 0.4935648 0.4939268 0.5049550 0.5118440 0.6100116 0.6214104 0.6520216 0.6690777 0.8085235 0.8255673 0.8372261 0.8390713 0.8410193 0.8460698 0.8540706 0.8543683 0.8591662 0.8655147 0.8686724 0.8696292 0.8738097 0.8831960 0.8979675 0.9088974 0.9380247 0.9481127 0.9745999 0.9880800 1.0313989 1.0354247 1.0689713 1.1011112 1.1200650 1.1621266 1.1894681 1.2224635 1.2395570 1.2938474 1.3029338 1.3148655 1.3973859 1.4105422 1.4488984 1.5348538 1.5524161 1.5937307 1.6908827 1.7159097 1.7714574 1.7991340 1.8395967 1.8600570 1.8743196 1.8913160 1.9311994 1.9507057 1.9828518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2121.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.667 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.16667 395 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445336 -3.3430771 -3.3424757 -3.3410290 -3.3347389 -3.3344307 -1.9696895 -1.9696034 -1.9691902 -1.9691703 -1.9690923 -1.9690658 -1.9688914 -1.9688774 -1.9679947 -1.9679734 -1.7223892 -1.7163873 -0.8055227 -0.7838095 -0.5478558 -0.5334635 -0.5255057 -0.5167836 -0.4488695 -0.4074063 -0.2092364 -0.1727668 0.2578248 0.2673795 0.3124599 0.3190995 0.3250696 0.3412394 0.3455271 0.3578242 0.3835516 0.3876014 0.3976497 0.4231967 0.4371229 0.4659481 0.4937201 0.4939906 0.5048462 0.5114919 0.6102974 0.6215778 0.6524784 0.6705846 0.8077660 0.8254739 0.8364782 0.8390072 0.8421781 0.8472478 0.8530929 0.8543368 0.8594905 0.8657108 0.8682410 0.8694235 0.8736084 0.8832506 0.8965325 0.9112887 0.9390429 0.9509593 0.9714532 0.9929607 1.0273488 1.0374420 1.0647283 1.0993755 1.1154336 1.1535383 1.1824024 1.2169811 1.2378722 1.2925246 1.3064199 1.3373415 1.3972204 1.4146272 1.4638269 1.5344258 1.5606495 1.5978028 1.6832800 1.7159945 1.7689652 1.7971844 1.8343319 1.8470903 1.8716899 1.8887032 1.9138884 1.9656509 1.9737296 1.9927362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1081.733 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.37037 0.25000 396 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445342 -3.3430771 -3.3424758 -3.3410285 -3.3347388 -3.3344310 -1.9696932 -1.9696101 -1.9691981 -1.9691773 -1.9691026 -1.9690591 -1.9688827 -1.9688778 -1.9679891 -1.9679742 -1.7223887 -1.7163879 -0.8055257 -0.7838152 -0.5479756 -0.5332463 -0.5255146 -0.5167689 -0.4489509 -0.4074886 -0.2088681 -0.1729846 0.2551841 0.2665590 0.3128925 0.3218706 0.3243316 0.3425752 0.3458445 0.3594285 0.3833104 0.3848862 0.3971574 0.4246031 0.4365203 0.4663339 0.4938033 0.4942207 0.5047028 0.5109848 0.6107543 0.6217585 0.6532330 0.6724724 0.8069353 0.8254329 0.8357172 0.8387432 0.8429359 0.8487344 0.8521083 0.8545020 0.8597897 0.8655117 0.8675416 0.8696860 0.8727830 0.8836756 0.8954725 0.9136481 0.9397604 0.9543321 0.9694926 0.9976910 1.0227853 1.0400885 1.0591205 1.0951086 1.1100196 1.1405453 1.1753730 1.2156618 1.2363562 1.2910452 1.3076480 1.3624385 1.3983659 1.4205915 1.4835304 1.5345177 1.5744574 1.6028642 1.6746944 1.7159499 1.7655888 1.7891948 1.8124623 1.8504677 1.8589245 1.8843643 1.9054872 1.9581287 1.9764545 1.9798156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.33333 397 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445341 -3.3430766 -3.3424752 -3.3410286 -3.3347384 -3.3344311 -1.9696869 -1.9696020 -1.9691869 -1.9691703 -1.9690808 -1.9690643 -1.9688780 -1.9688741 -1.9679866 -1.9679635 -1.7223881 -1.7163884 -0.8055284 -0.7838173 -0.5480914 -0.5330314 -0.5255220 -0.5167544 -0.4490308 -0.4075702 -0.2084941 -0.1732079 0.2532577 0.2649458 0.3141363 0.3235265 0.3247036 0.3426953 0.3461453 0.3622143 0.3789095 0.3865230 0.3958653 0.4260920 0.4358068 0.4667210 0.4938179 0.4945455 0.5045586 0.5104428 0.6112930 0.6218966 0.6541384 0.6741651 0.8066638 0.8256465 0.8349668 0.8387255 0.8430119 0.8501149 0.8523133 0.8552203 0.8599159 0.8653545 0.8667693 0.8699147 0.8725041 0.8845418 0.8952827 0.9147914 0.9411147 0.9557316 0.9696056 1.0021969 1.0198819 1.0423692 1.0537862 1.0887754 1.1031494 1.1309930 1.1698770 1.2150120 1.2374968 1.2893696 1.3067719 1.3804216 1.4004143 1.4338360 1.4952133 1.5393572 1.5937696 1.6077530 1.6687803 1.7147676 1.7619882 1.7646681 1.8041046 1.8418801 1.8479594 1.8823874 1.9081522 1.9423889 1.9624035 1.9832390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1194.030 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.14815 0.37037 0.41667 398 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445343 -3.3430761 -3.3424749 -3.3410284 -3.3347387 -3.3344313 -1.9696855 -1.9695896 -1.9691919 -1.9691794 -1.9690656 -1.9690589 -1.9688768 -1.9688731 -1.9680006 -1.9679655 -1.7223878 -1.7163887 -0.8055313 -0.7838197 -0.5481746 -0.5328762 -0.5255270 -0.5167446 -0.4490890 -0.4076298 -0.2082167 -0.1733750 0.2521516 0.2634603 0.3154957 0.3228076 0.3268336 0.3426068 0.3459390 0.3658205 0.3743163 0.3887746 0.3939008 0.4272920 0.4351628 0.4670016 0.4938179 0.4948122 0.5044594 0.5100131 0.6117311 0.6219557 0.6548921 0.6752580 0.8067864 0.8257905 0.8342012 0.8382332 0.8428869 0.8501241 0.8534750 0.8560269 0.8601851 0.8647850 0.8662393 0.8702216 0.8719328 0.8853778 0.8958564 0.9141783 0.9432991 0.9542294 0.9711254 1.0063101 1.0189605 1.0416711 1.0515284 1.0828554 1.0958774 1.1273711 1.1663371 1.2145794 1.2393056 1.2879144 1.3053748 1.3878619 1.4024984 1.4544203 1.4910288 1.5475958 1.6079916 1.6223746 1.6645561 1.7101720 1.7373058 1.7594182 1.8014890 1.8304096 1.8420499 1.8840149 1.9125004 1.9273748 1.9547916 1.9824621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 964.140 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.040 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.37037 0.50000 399 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445342 -3.3430762 -3.3424747 -3.3410282 -3.3347384 -3.3344312 -1.9696797 -1.9695869 -1.9691845 -1.9691753 -1.9690643 -1.9690595 -1.9688752 -1.9688748 -1.9680015 -1.9679520 -1.7223877 -1.7163888 -0.8055317 -0.7838197 -0.5482042 -0.5328193 -0.5255287 -0.5167408 -0.4491093 -0.4076518 -0.2081144 -0.1734372 0.2518029 0.2628659 0.3161249 0.3224553 0.3276501 0.3425851 0.3457598 0.3696156 0.3701846 0.3907937 0.3919910 0.4277721 0.4348822 0.4671040 0.4938160 0.4949174 0.5044255 0.5098527 0.6119004 0.6219731 0.6551922 0.6756344 0.8069512 0.8261256 0.8338888 0.8380571 0.8429062 0.8501323 0.8539079 0.8564147 0.8604265 0.8641216 0.8664156 0.8704550 0.8718092 0.8857472 0.8964184 0.9135529 0.9449399 0.9528846 0.9719151 1.0082653 1.0188758 1.0401888 1.0516963 1.0802871 1.0928754 1.1266773 1.1651205 1.2144542 1.2400962 1.2873212 1.3047591 1.3895899 1.4033698 1.4717267 1.4794841 1.5509893 1.6097832 1.6440049 1.6548142 1.7048309 1.7277554 1.7570174 1.8022673 1.8253099 1.8396968 1.8853109 1.9155774 1.9198262 1.9525838 1.9815113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1427.645 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.14815 0.40741 0.00000 400 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443783 -3.3433237 -3.3422337 -3.3411856 -3.3346957 -3.3344717 -1.9696767 -1.9696029 -1.9691937 -1.9691787 -1.9690995 -1.9690514 -1.9688801 -1.9688719 -1.9679868 -1.9679794 -1.7212650 -1.7169132 -0.8051678 -0.7898730 -0.5446972 -0.5334580 -0.5266868 -0.5187792 -0.4417388 -0.4115869 -0.2023463 -0.1750664 0.2582637 0.2616352 0.3144671 0.3155346 0.3296721 0.3370980 0.3560004 0.3606453 0.3856803 0.3917657 0.3958813 0.4187216 0.4418079 0.4605614 0.4909383 0.4927591 0.5014619 0.5069760 0.6119768 0.6191851 0.6519104 0.6642193 0.8092264 0.8213647 0.8372501 0.8378389 0.8425026 0.8453882 0.8540853 0.8556473 0.8598385 0.8648229 0.8696430 0.8698076 0.8754382 0.8836523 0.8998255 0.9018929 0.9385781 0.9441469 0.9746663 0.9772787 1.0383407 1.0457665 1.0691187 1.0989414 1.1238534 1.1633308 1.2025121 1.2336154 1.2377790 1.2880144 1.3124670 1.3220150 1.3906500 1.4067738 1.4568324 1.5356591 1.5731887 1.5996802 1.6962364 1.7112063 1.7281228 1.8093062 1.8191016 1.8752191 1.8784741 1.9034394 1.9294744 1.9701732 1.9852033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.040 619.988 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.08333 401 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443788 -3.3433239 -3.3422336 -3.3411861 -3.3346955 -3.3344724 -1.9696782 -1.9696090 -1.9692007 -1.9691862 -1.9690977 -1.9690647 -1.9688877 -1.9688801 -1.9679915 -1.9679814 -1.7212651 -1.7169132 -0.8051689 -0.7898748 -0.5447240 -0.5334165 -0.5266824 -0.5187665 -0.4417657 -0.4116127 -0.2022559 -0.1751002 0.2566390 0.2618538 0.3139953 0.3174453 0.3294655 0.3381183 0.3558047 0.3607104 0.3857443 0.3901958 0.3964276 0.4189758 0.4417105 0.4606548 0.4909288 0.4928499 0.5014138 0.5069040 0.6119423 0.6191507 0.6519165 0.6647261 0.8090403 0.8215785 0.8365718 0.8377253 0.8430198 0.8458102 0.8539618 0.8551564 0.8598762 0.8645641 0.8690001 0.8697474 0.8750174 0.8835816 0.8980658 0.9041820 0.9387076 0.9451228 0.9726346 0.9798712 1.0382486 1.0447237 1.0682728 1.0975985 1.1219634 1.1594705 1.2021392 1.2245212 1.2409824 1.2869106 1.3172006 1.3294606 1.3891564 1.4131020 1.4584781 1.5387354 1.5736320 1.6001908 1.6929096 1.7113857 1.7280393 1.8061928 1.8234526 1.8611485 1.8786335 1.9003753 1.9331413 1.9597878 1.9912678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 970.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 823.351 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.16667 402 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443791 -3.3433237 -3.3422333 -3.3411856 -3.3346957 -3.3344724 -1.9696753 -1.9696018 -1.9691972 -1.9691802 -1.9690911 -1.9690712 -1.9688842 -1.9688743 -1.9679922 -1.9679670 -1.7212649 -1.7169134 -0.8051721 -0.7898773 -0.5447950 -0.5333041 -0.5266673 -0.5187329 -0.4418373 -0.4116819 -0.2020069 -0.1751939 0.2536071 0.2611074 0.3149287 0.3205265 0.3290683 0.3406291 0.3553303 0.3609317 0.3859694 0.3868145 0.3968661 0.4196819 0.4414498 0.4609182 0.4909096 0.4931136 0.5012983 0.5066985 0.6119135 0.6190535 0.6520187 0.6659850 0.8088676 0.8223057 0.8358250 0.8376167 0.8442445 0.8472473 0.8538398 0.8541813 0.8600321 0.8646929 0.8686510 0.8699505 0.8743893 0.8839348 0.8966696 0.9076294 0.9388699 0.9480389 0.9708328 0.9835976 1.0358596 1.0442567 1.0658146 1.0939217 1.1170839 1.1490143 1.1974397 1.2199181 1.2382084 1.2850856 1.3234017 1.3503506 1.3877813 1.4261269 1.4655972 1.5473895 1.5750650 1.6019244 1.6842791 1.7114054 1.7281734 1.8010890 1.8283546 1.8400957 1.8706151 1.8938725 1.9211094 1.9698059 1.9825241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1230.868 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.40741 0.25000 403 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443792 -3.3433235 -3.3422333 -3.3411856 -3.3346951 -3.3344725 -1.9696752 -1.9696011 -1.9691960 -1.9691860 -1.9690835 -1.9690649 -1.9688846 -1.9688757 -1.9679876 -1.9679700 -1.7212646 -1.7169139 -0.8051759 -0.7898819 -0.5448903 -0.5331537 -0.5266444 -0.5186877 -0.4419352 -0.4117771 -0.2016626 -0.1753261 0.2506265 0.2591236 0.3172003 0.3238797 0.3287116 0.3435218 0.3548235 0.3614878 0.3825086 0.3864995 0.3965524 0.4206501 0.4410863 0.4612727 0.4908885 0.4934748 0.5011444 0.5063939 0.6119837 0.6188676 0.6523162 0.6674053 0.8090263 0.8231813 0.8349874 0.8373166 0.8451729 0.8491067 0.8530655 0.8541655 0.8602475 0.8647600 0.8678706 0.8703779 0.8731808 0.8843006 0.8964622 0.9111399 0.9388530 0.9513126 0.9700988 0.9873696 1.0306271 1.0459706 1.0615787 1.0887432 1.1103159 1.1361455 1.1901092 1.2210371 1.2349087 1.2835108 1.3253633 1.3763721 1.3879325 1.4382688 1.4811089 1.5583200 1.5792221 1.6051540 1.6735191 1.7091817 1.7294640 1.7893714 1.8170149 1.8387445 1.8486420 1.8922246 1.9112326 1.9623807 1.9830952 1.9945396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.029 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.40741 0.33333 404 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443795 -3.3433235 -3.3422328 -3.3411856 -3.3346950 -3.3344730 -1.9696719 -1.9696017 -1.9692003 -1.9691771 -1.9690815 -1.9690641 -1.9688797 -1.9688707 -1.9679810 -1.9679643 -1.7212643 -1.7169143 -0.8051798 -0.7898866 -0.5449825 -0.5330075 -0.5266190 -0.5186431 -0.4420331 -0.4118725 -0.2013133 -0.1754633 0.2483106 0.2567291 0.3198839 0.3265959 0.3288708 0.3456953 0.3545278 0.3627839 0.3778145 0.3873137 0.3955738 0.4216331 0.4407104 0.4616188 0.4908711 0.4938465 0.5009938 0.5060607 0.6121910 0.6186242 0.6527628 0.6685155 0.8097488 0.8239620 0.8344179 0.8370730 0.8453190 0.8504677 0.8528916 0.8548476 0.8602581 0.8647556 0.8671722 0.8705281 0.8721129 0.8849005 0.8974536 0.9135448 0.9397135 0.9528278 0.9703160 0.9911894 1.0264589 1.0473613 1.0561329 1.0834785 1.1018489 1.1267716 1.1846763 1.2210906 1.2349177 1.2822449 1.3244670 1.3887717 1.3979168 1.4513997 1.4978796 1.5650470 1.5928079 1.6093707 1.6646960 1.7030468 1.7312231 1.7661725 1.8108326 1.8235301 1.8409036 1.8942142 1.9086825 1.9495763 1.9608516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1364.039 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.14815 0.40741 0.41667 405 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3443793 -3.3433235 -3.3422326 -3.3411854 -3.3346952 -3.3344726 -1.9696664 -1.9695956 -1.9691911 -1.9691793 -1.9690642 -1.9690584 -1.9688821 -1.9688724 -1.9679918 -1.9679611 -1.7212639 -1.7169147 -0.8051832 -0.7898892 -0.5450479 -0.5329035 -0.5265977 -0.5186106 -0.4421037 -0.4119418 -0.2010539 -0.1755673 0.2469138 0.2548388 0.3221543 0.3268395 0.3306321 0.3466982 0.3544879 0.3651233 0.3731768 0.3883161 0.3943210 0.4223631 0.4404276 0.4618681 0.4908607 0.4941327 0.5008829 0.5057947 0.6124326 0.6184006 0.6531737 0.6691320 0.8107951 0.8245593 0.8338868 0.8369701 0.8451121 0.8504279 0.8536088 0.8558565 0.8605484 0.8646511 0.8664978 0.8707412 0.8714406 0.8852757 0.8995068 0.9140043 0.9421179 0.9512885 0.9711855 0.9944276 1.0254082 1.0449967 1.0534156 1.0797042 1.0938601 1.1226861 1.1816618 1.2201733 1.2364457 1.2813763 1.3228570 1.3899923 1.4087636 1.4693287 1.5030387 1.5696568 1.6075867 1.6201880 1.6588344 1.6940618 1.7257661 1.7505118 1.7940729 1.8215718 1.8380340 1.8974889 1.9110489 1.9391841 1.9412549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 928.707 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.40741 0.50000 406 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3443795 -3.3433234 -3.3422324 -3.3411853 -3.3346951 -3.3344728 -1.9696623 -1.9695876 -1.9691927 -1.9691800 -1.9690668 -1.9690598 -1.9688860 -1.9688805 -1.9679961 -1.9679573 -1.7212639 -1.7169147 -0.8051843 -0.7898891 -0.5450719 -0.5328657 -0.5265902 -0.5185990 -0.4421293 -0.4119675 -0.2009583 -0.1756065 0.2464577 0.2541229 0.3231735 0.3265131 0.3315577 0.3469261 0.3545157 0.3676211 0.3698731 0.3888807 0.3936450 0.4226339 0.4403205 0.4619594 0.4908560 0.4942396 0.5008449 0.5056910 0.6125417 0.6183076 0.6533419 0.6693194 0.8112797 0.8249290 0.8336254 0.8367585 0.8449171 0.8502915 0.8540075 0.8560752 0.8605924 0.8645015 0.8662261 0.8706785 0.8712739 0.8852177 0.9006102 0.9135957 0.9446725 0.9489858 0.9716493 0.9957542 1.0259178 1.0422614 1.0533237 1.0783681 1.0905199 1.1217053 1.1806714 1.2197412 1.2371675 1.2810653 1.3221257 1.3904780 1.4116166 1.4821739 1.4983333 1.5723353 1.6093464 1.6384880 1.6505507 1.6881783 1.7188845 1.7491718 1.7847377 1.8251728 1.8348668 1.8985441 1.9150966 1.9302806 1.9363718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 1554.552 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.14815 0.44444 0.00000 407 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442014 -3.3435629 -3.3419979 -3.3413632 -3.3346517 -3.3345149 -1.9696558 -1.9696063 -1.9691960 -1.9691911 -1.9690927 -1.9690584 -1.9688797 -1.9688759 -1.9679884 -1.9679732 -1.7201986 -1.7175615 -0.8040350 -0.7949480 -0.5416273 -0.5341475 -0.5266867 -0.5209934 -0.4349704 -0.4166583 -0.1953524 -0.1786390 0.2554544 0.2579416 0.3146270 0.3157360 0.3324437 0.3362717 0.3647615 0.3649219 0.3877132 0.3911964 0.3962282 0.4132818 0.4458540 0.4563457 0.4894848 0.4924441 0.4982894 0.5025806 0.6137832 0.6177654 0.6529913 0.6605046 0.8099860 0.8171757 0.8364403 0.8370769 0.8442185 0.8452302 0.8541755 0.8561429 0.8605221 0.8634481 0.8697307 0.8700146 0.8772385 0.8836471 0.8982711 0.8994430 0.9400007 0.9424326 0.9714934 0.9720619 1.0441388 1.0551521 1.0672377 1.0924774 1.1285276 1.1540401 1.2220566 1.2358321 1.2399436 1.2760838 1.3232658 1.3361075 1.3821492 1.3895799 1.4918103 1.5489356 1.5728162 1.6239934 1.6747481 1.6933165 1.7151620 1.7870460 1.8212515 1.8613872 1.8832778 1.9102401 1.9520185 1.9790031 1.9792870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 970.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.08333 408 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442021 -3.3435629 -3.3419981 -3.3413630 -3.3346509 -3.3345159 -1.9696547 -1.9696067 -1.9692045 -1.9691921 -1.9690938 -1.9690676 -1.9688781 -1.9688769 -1.9679837 -1.9679780 -1.7201986 -1.7175614 -0.8040361 -0.7949498 -0.5416469 -0.5341313 -0.5266669 -0.5209736 -0.4349995 -0.4166865 -0.1952772 -0.1786444 0.2540526 0.2575422 0.3150305 0.3175368 0.3323674 0.3369258 0.3647134 0.3648424 0.3876837 0.3899962 0.3965283 0.4133575 0.4458154 0.4564295 0.4894811 0.4925330 0.4982488 0.5025605 0.6136239 0.6176309 0.6529659 0.6608885 0.8101121 0.8177839 0.8359978 0.8368770 0.8447197 0.8459377 0.8539488 0.8556602 0.8605732 0.8632549 0.8694196 0.8699719 0.8769720 0.8835240 0.8973962 0.9013032 0.9398801 0.9435350 0.9704733 0.9737166 1.0443617 1.0541743 1.0664287 1.0907143 1.1263223 1.1505990 1.2214849 1.2290651 1.2407511 1.2751160 1.3287633 1.3429089 1.3796199 1.3977812 1.4929002 1.5516913 1.5746287 1.6231056 1.6743963 1.6915532 1.7148156 1.7864217 1.8213289 1.8598919 1.8700669 1.9058573 1.9499508 1.9714892 1.9990662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4229.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1845.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1017.619 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.14815 0.44444 0.16667 409 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442024 -3.3435629 -3.3419983 -3.3413637 -3.3346513 -3.3345161 -1.9696615 -1.9696115 -1.9692070 -1.9691966 -1.9690977 -1.9690774 -1.9688903 -1.9688809 -1.9679958 -1.9679701 -1.7201986 -1.7175616 -0.8040398 -0.7949543 -0.5417003 -0.5340887 -0.5266116 -0.5209214 -0.4350791 -0.4167633 -0.1950706 -0.1786602 0.2510896 0.2558305 0.3172934 0.3210498 0.3322907 0.3386782 0.3645780 0.3646623 0.3869378 0.3877880 0.3967752 0.4135877 0.4457140 0.4566632 0.4894637 0.4927862 0.4981357 0.5025009 0.6132520 0.6172555 0.6529617 0.6617813 0.8105070 0.8190389 0.8352908 0.8363503 0.8459096 0.8473606 0.8534060 0.8545087 0.8604890 0.8632044 0.8687700 0.8699454 0.8760943 0.8833244 0.8971363 0.9042593 0.9397324 0.9459290 0.9700583 0.9760141 1.0435163 1.0520387 1.0645389 1.0860851 1.1203376 1.1412806 1.2135671 1.2283090 1.2368749 1.2733166 1.3361185 1.3617444 1.3788769 1.4150998 1.4969619 1.5598309 1.5800176 1.6206229 1.6719477 1.6881326 1.7130486 1.7824838 1.8219916 1.8467141 1.8563977 1.8873221 1.9415983 1.9808862 1.9983761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1183.348 Mflops Seclr4(Backtransform (CPU)) : 0.030 821.703 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.44444 0.25000 410 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442023 -3.3435626 -3.3419976 -3.3413636 -3.3346506 -3.3345157 -1.9696595 -1.9696099 -1.9691984 -1.9691790 -1.9690776 -1.9690733 -1.9688866 -1.9688768 -1.9679792 -1.9679641 -1.7201984 -1.7175619 -0.8040437 -0.7949588 -0.5417702 -0.5340317 -0.5265331 -0.5208498 -0.4351871 -0.4168670 -0.1947851 -0.1786847 0.2479160 0.2531272 0.3207818 0.3249229 0.3324170 0.3411258 0.3644230 0.3645510 0.3832079 0.3876582 0.3965236 0.4139444 0.4455857 0.4569818 0.4894540 0.4931346 0.4979977 0.5024073 0.6128843 0.6167315 0.6530789 0.6627148 0.8116101 0.8206384 0.8346195 0.8360465 0.8473674 0.8494257 0.8535251 0.8536067 0.8606181 0.8632902 0.8684548 0.8701294 0.8754616 0.8835117 0.8981944 0.9080256 0.9395562 0.9485568 0.9706206 0.9788756 1.0389026 1.0515803 1.0615978 1.0807631 1.1119713 1.1296675 1.2053672 1.2301204 1.2331982 1.2718907 1.3387518 1.3739961 1.3924047 1.4355342 1.5057841 1.5729913 1.5887710 1.6172261 1.6655820 1.6864672 1.7082729 1.7711907 1.8230142 1.8290996 1.8399855 1.8757718 1.9353481 1.9732375 1.9992733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1002.506 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.44444 0.33333 411 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442026 -3.3435629 -3.3419975 -3.3413636 -3.3346506 -3.3345164 -1.9696581 -1.9696119 -1.9692065 -1.9691874 -1.9690797 -1.9690622 -1.9688906 -1.9688805 -1.9679843 -1.9679759 -1.7201982 -1.7175623 -0.8040483 -0.7949644 -0.5418387 -0.5339786 -0.5264532 -0.5207794 -0.4352955 -0.4169714 -0.1944960 -0.1787128 0.2452974 0.2503462 0.3241916 0.3280768 0.3331139 0.3436374 0.3643109 0.3648031 0.3789948 0.3876327 0.3958753 0.4143317 0.4454591 0.4572899 0.4894424 0.4934803 0.4978680 0.5022852 0.6126602 0.6161658 0.6532778 0.6633504 0.8131930 0.8219976 0.8338383 0.8355566 0.8477987 0.8509538 0.8529370 0.8537677 0.8607009 0.8630287 0.8677231 0.8698149 0.8747051 0.8835251 0.9003981 0.9114956 0.9394838 0.9494179 0.9715855 0.9821200 1.0336430 1.0498218 1.0582118 1.0767426 1.1027068 1.1204105 1.2002328 1.2270583 1.2353756 1.2708830 1.3383983 1.3752641 1.4148300 1.4538269 1.5188677 1.5897258 1.5999331 1.6142195 1.6581277 1.6853304 1.6997134 1.7529376 1.8073243 1.8168391 1.8333492 1.8768747 1.9329827 1.9626544 1.9752617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2290.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1459.370 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.14815 0.44444 0.41667 412 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442024 -3.3435630 -3.3419971 -3.3413635 -3.3346507 -3.3345156 -1.9696544 -1.9696053 -1.9691923 -1.9691820 -1.9690660 -1.9690618 -1.9688914 -1.9688778 -1.9679848 -1.9679612 -1.7201980 -1.7175624 -0.8040514 -0.7949671 -0.5418868 -0.5339411 -0.5263930 -0.5207280 -0.4353740 -0.4170475 -0.1942819 -0.1787359 0.2436397 0.2483045 0.3266704 0.3293105 0.3347110 0.3454706 0.3642463 0.3657158 0.3750958 0.3876401 0.3952076 0.4146379 0.4453746 0.4575142 0.4894386 0.4937392 0.4977799 0.5021874 0.6126016 0.6157192 0.6534680 0.6636532 0.8147934 0.8230606 0.8333085 0.8355102 0.8478408 0.8510150 0.8536414 0.8547981 0.8608828 0.8629973 0.8673200 0.8697464 0.8744204 0.8836542 0.9034416 0.9134497 0.9408625 0.9478543 0.9724462 0.9849000 1.0313876 1.0445083 1.0571429 1.0743795 1.0951992 1.1156208 1.1976290 1.2247295 1.2374558 1.2703044 1.3372300 1.3757771 1.4290740 1.4685215 1.5297697 1.6024749 1.6129118 1.6167640 1.6534284 1.6792859 1.6912716 1.7364797 1.7835842 1.8091392 1.8400253 1.8815781 1.9331476 1.9498810 1.9589212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1029.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 818.413 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.44444 0.50000 413 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442021 -3.3435632 -3.3419971 -3.3413635 -3.3346505 -3.3345159 -1.9696549 -1.9696060 -1.9692004 -1.9691715 -1.9690748 -1.9690597 -1.9688939 -1.9688765 -1.9679964 -1.9679587 -1.7201979 -1.7175624 -0.8040533 -0.7949678 -0.5419048 -0.5339281 -0.5263706 -0.5207093 -0.4354027 -0.4170754 -0.1942028 -0.1787448 0.2430809 0.2475549 0.3277166 0.3293257 0.3356173 0.3461221 0.3642281 0.3665311 0.3731600 0.3876503 0.3949205 0.4147485 0.4453422 0.4575937 0.4894367 0.4938308 0.4977489 0.5021452 0.6126046 0.6155434 0.6535434 0.6637308 0.8153731 0.8235143 0.8330020 0.8353873 0.8476584 0.8507159 0.8540304 0.8551955 0.8609514 0.8629200 0.8670424 0.8695223 0.8741603 0.8837736 0.9049219 0.9137520 0.9430708 0.9454186 0.9727248 0.9859992 1.0314715 1.0413085 1.0569451 1.0735056 1.0923202 1.1142663 1.1968104 1.2239475 1.2382084 1.2700946 1.3366646 1.3759569 1.4334272 1.4749708 1.5331486 1.6066464 1.6124656 1.6312193 1.6496979 1.6720594 1.6882878 1.7308787 1.7730278 1.8062931 1.8440807 1.8836209 1.9328754 1.9439214 1.9535693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2193.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 996.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.468 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.00000 414 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440054 -3.3437915 -3.3417730 -3.3415600 -3.3346066 -3.3345601 -1.9696416 -1.9696167 -1.9692060 -1.9692031 -1.9690947 -1.9690800 -1.9688893 -1.9688840 -1.9679921 -1.9679772 -1.7192141 -1.7183309 -0.8020050 -0.7989914 -0.5386826 -0.5360657 -0.5253251 -0.5232674 -0.4284875 -0.4223458 -0.1889148 -0.1832841 0.2544962 0.2554052 0.3150307 0.3154777 0.3343168 0.3354765 0.3682595 0.3691555 0.3891542 0.3903364 0.3998395 0.4063702 0.4494549 0.4527847 0.4897943 0.4913598 0.4973781 0.4991971 0.6153041 0.6165866 0.6548641 0.6573860 0.8114649 0.8138845 0.8359891 0.8362324 0.8449385 0.8452461 0.8545584 0.8557855 0.8611105 0.8620087 0.8694566 0.8698459 0.8794008 0.8816767 0.8974915 0.8983885 0.9408424 0.9413946 0.9691240 0.9697785 1.0499925 1.0551371 1.0733628 1.0834551 1.1354164 1.1441258 1.2378898 1.2399256 1.2429926 1.2610180 1.3348570 1.3415628 1.3750319 1.3755937 1.5282175 1.5553160 1.5760482 1.6182537 1.6606777 1.6825930 1.7277411 1.7527687 1.8322254 1.8449840 1.8949256 1.9054505 1.9772626 1.9797849 1.9834656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1064.563 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.227 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14815 0.48148 0.08333 415 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440050 -3.3437914 -3.3417730 -3.3415601 -3.3346058 -3.3345605 -1.9696444 -1.9696198 -1.9692043 -1.9691952 -1.9690946 -1.9690737 -1.9688897 -1.9688856 -1.9679839 -1.9679833 -1.7192143 -1.7183308 -0.8020061 -0.7989927 -0.5386944 -0.5360672 -0.5252989 -0.5232421 -0.4285172 -0.4223750 -0.1888623 -0.1832594 0.2533402 0.2545652 0.3161031 0.3170166 0.3344144 0.3358113 0.3681566 0.3690535 0.3890089 0.3898800 0.3997045 0.4062541 0.4494749 0.4528475 0.4898002 0.4913985 0.4973786 0.4992129 0.6150832 0.6163735 0.6549215 0.6576000 0.8118171 0.8143791 0.8357604 0.8360733 0.8455633 0.8459334 0.8543785 0.8554949 0.8612047 0.8619374 0.8695000 0.8696800 0.8791511 0.8817305 0.8977123 0.8992538 0.9410674 0.9421859 0.9691931 0.9702498 1.0502460 1.0551951 1.0715952 1.0815209 1.1328533 1.1411555 1.2336431 1.2382117 1.2421607 1.2601287 1.3401272 1.3477747 1.3748569 1.3826846 1.5298805 1.5571292 1.5778775 1.6187708 1.6597364 1.6811228 1.7269499 1.7519307 1.8313866 1.8438602 1.8824566 1.8956481 1.9751834 1.9847521 1.9923218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 999.554 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.410 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.16667 416 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440055 -3.3437912 -3.3417726 -3.3415599 -3.3346060 -3.3345607 -1.9696453 -1.9696190 -1.9692079 -1.9692011 -1.9690845 -1.9690755 -1.9688895 -1.9688853 -1.9679935 -1.9679805 -1.7192143 -1.7183309 -0.8020097 -0.7989961 -0.5387268 -0.5360719 -0.5252265 -0.5231751 -0.4285991 -0.4224554 -0.1887184 -0.1831925 0.2505906 0.2522094 0.3192661 0.3205951 0.3347764 0.3367849 0.3678361 0.3687640 0.3883452 0.3888045 0.3993256 0.4059705 0.4495288 0.4530200 0.4898137 0.4915034 0.4973857 0.4992463 0.6145202 0.6158208 0.6550753 0.6580913 0.8128600 0.8157727 0.8352355 0.8356312 0.8470207 0.8476119 0.8537769 0.8544867 0.8610291 0.8619490 0.8690818 0.8695276 0.8787074 0.8815187 0.8987184 0.9012937 0.9416538 0.9438403 0.9699083 0.9715501 1.0500259 1.0546022 1.0675711 1.0767297 1.1258045 1.1330687 1.2251918 1.2326239 1.2427574 1.2589322 1.3471816 1.3579619 1.3848237 1.3992143 1.5350904 1.5629194 1.5832979 1.6202865 1.6572239 1.6771394 1.7232110 1.7477141 1.8299385 1.8405232 1.8604617 1.8736155 1.9642821 1.9810843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1303.272 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.276 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.14815 0.48148 0.25000 417 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440054 -3.3437911 -3.3417721 -3.3415597 -3.3346055 -3.3345604 -1.9696391 -1.9696172 -1.9691983 -1.9691907 -1.9690742 -1.9690732 -1.9688866 -1.9688836 -1.9679737 -1.9679678 -1.7192142 -1.7183310 -0.8020133 -0.7990006 -0.5387691 -0.5360781 -0.5251266 -0.5230832 -0.4287101 -0.4225650 -0.1885204 -0.1831020 0.2473693 0.2491230 0.3233892 0.3247996 0.3355563 0.3384075 0.3673196 0.3683094 0.3864484 0.3880688 0.3987914 0.4056554 0.4496081 0.4532555 0.4898347 0.4916433 0.4974118 0.4992877 0.6138470 0.6150965 0.6552766 0.6585883 0.8146370 0.8176695 0.8346712 0.8351381 0.8490202 0.8496784 0.8531898 0.8535991 0.8612018 0.8619405 0.8687844 0.8694636 0.8785177 0.8814535 0.9009727 0.9044775 0.9419147 0.9452609 0.9714852 0.9737628 1.0465350 1.0521043 1.0644949 1.0721585 1.1162437 1.1225511 1.2181708 1.2271709 1.2440596 1.2583574 1.3499149 1.3614484 1.4070424 1.4218462 1.5443293 1.5732674 1.5921844 1.6226091 1.6538443 1.6718319 1.7139317 1.7374397 1.8261823 1.8303016 1.8424708 1.8579431 1.9571862 1.9724570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 991 2 allocate phsc 0.0 MB dimensions 991 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4634.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2211.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 990.577 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.130 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.33333 418 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440049 -3.3437910 -3.3417716 -3.3415593 -3.3346053 -3.3345598 -1.9696365 -1.9696114 -1.9691865 -1.9691793 -1.9690627 -1.9690572 -1.9688838 -1.9688782 -1.9679745 -1.9679662 -1.7192141 -1.7183311 -0.8020180 -0.7990050 -0.5388104 -0.5360847 -0.5250263 -0.5229920 -0.4288219 -0.4226746 -0.1883209 -0.1830126 0.2445458 0.2462257 0.3270072 0.3282774 0.3369963 0.3405632 0.3667195 0.3676878 0.3842490 0.3872859 0.3982401 0.4054139 0.4496933 0.4534899 0.4898553 0.4917727 0.4974520 0.4993218 0.6132803 0.6144047 0.6554499 0.6589106 0.8166175 0.8196159 0.8342748 0.8347381 0.8504388 0.8518373 0.8524559 0.8530077 0.8613569 0.8621083 0.8683834 0.8691329 0.8784093 0.8816544 0.9042836 0.9083055 0.9416898 0.9454088 0.9734232 0.9764790 1.0407612 1.0468022 1.0632301 1.0697755 1.1068414 1.1132674 1.2137862 1.2233803 1.2453392 1.2581728 1.3500446 1.3620305 1.4298915 1.4433773 1.5571184 1.5880157 1.6036298 1.6254598 1.6507007 1.6666248 1.6984057 1.7220104 1.8060766 1.8104804 1.8439048 1.8596446 1.9541969 1.9662466 1.9929958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1488.042 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.14815 0.48148 0.41667 419 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3440053 -3.3437911 -3.3417715 -3.3415595 -3.3346054 -3.3345603 -1.9696375 -1.9696066 -1.9691915 -1.9691840 -1.9690669 -1.9690642 -1.9688905 -1.9688725 -1.9679805 -1.9679670 -1.7192141 -1.7183312 -0.8020211 -0.7990097 -0.5388410 -0.5360898 -0.5249538 -0.5229260 -0.4289039 -0.4227553 -0.1881743 -0.1829485 0.2426683 0.2442060 0.3292725 0.3301225 0.3388537 0.3426153 0.3662900 0.3669469 0.3824853 0.3866148 0.3978312 0.4052753 0.4497525 0.4536556 0.4898652 0.4918544 0.4974904 0.4993363 0.6129304 0.6139046 0.6555498 0.6590461 0.8182944 0.8211164 0.8334972 0.8343742 0.8502621 0.8513082 0.8533895 0.8536695 0.8613835 0.8620085 0.8679157 0.8686781 0.8779962 0.8813756 0.9078029 0.9113697 0.9413749 0.9440971 0.9748037 0.9786705 1.0366980 1.0412890 1.0623704 1.0682789 1.1002460 1.1076029 1.2115083 1.2212031 1.2462145 1.2581143 1.3493758 1.3619210 1.4455583 1.4586426 1.5698086 1.6046674 1.6146776 1.6281185 1.6499936 1.6629241 1.6793161 1.7068129 1.7849916 1.7937976 1.8521953 1.8665189 1.9522571 1.9582921 1.9752946 1.9948839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 989.067 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.48148 0.50000 420 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3440055 -3.3437916 -3.3417715 -3.3415595 -3.3346063 -3.3345606 -1.9696399 -1.9696118 -1.9692032 -1.9691849 -1.9690774 -1.9690660 -1.9688861 -1.9688717 -1.9679892 -1.9679694 -1.7192142 -1.7183313 -0.8020243 -0.7990114 -0.5388520 -0.5360926 -0.5249275 -0.5229021 -0.4289347 -0.4227855 -0.1881205 -0.1829251 0.2420171 0.2434841 0.3300688 0.3305601 0.3397626 0.3434853 0.3663095 0.3664065 0.3818046 0.3863412 0.3976794 0.4052359 0.4497748 0.4537158 0.4898702 0.4918813 0.4975044 0.4993408 0.6128161 0.6137168 0.6555739 0.6590681 0.8187735 0.8214811 0.8332585 0.8342020 0.8500345 0.8509090 0.8538686 0.8541517 0.8612482 0.8618013 0.8676719 0.8685084 0.8778289 0.8811791 0.9093915 0.9124999 0.9418020 0.9426898 0.9751661 0.9793716 1.0355727 1.0387755 1.0618827 1.0675672 1.0979722 1.1058327 1.2107935 1.2205027 1.2465322 1.2580990 1.3490270 1.3618119 1.4509120 1.4642646 1.5753865 1.6135476 1.6192315 1.6299270 1.6529577 1.6611616 1.6668390 1.6999253 1.7761434 1.7872788 1.8567008 1.8700360 1.9499617 1.9534869 1.9708797 1.9891741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.975 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.00000 421 MATRIX SIZE 997 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3449567 -3.3434454 -3.3420862 -3.3405881 -3.3348935 -3.3342850 -1.9697550 -1.9696403 -1.9691520 -1.9691196 -1.9691005 -1.9690291 -1.9689204 -1.9688735 -1.9679937 -1.9679874 -1.7270191 -1.7152669 -0.8020419 -0.7510399 -0.5582487 -0.5303372 -0.5201763 -0.5121926 -0.4807452 -0.4010369 -0.2361441 -0.1701513 0.2759004 0.2774155 0.2996739 0.3038991 0.3129550 0.3280074 0.3526946 0.3631353 0.3646332 0.3910257 0.4043430 0.4127583 0.4276662 0.4901856 0.5039440 0.5119695 0.5141101 0.5285432 0.5967492 0.6507124 0.6647465 0.6849058 0.8105591 0.8195993 0.8371351 0.8428553 0.8449148 0.8495618 0.8536717 0.8549366 0.8586155 0.8662663 0.8681843 0.8691210 0.8731785 0.8818082 0.8825723 0.9175506 0.9506740 0.9788184 0.9968713 0.9984042 1.0068186 1.0305170 1.0311594 1.0593648 1.1208330 1.1418165 1.1615624 1.2162123 1.2218791 1.2640104 1.2917395 1.3028088 1.3833482 1.3989630 1.4642093 1.4918003 1.5993995 1.6293322 1.6330719 1.6655121 1.7372045 1.7502018 1.7513799 1.7961712 1.9216959 1.9282541 1.9461651 1.9706310 1.9891452 1.9923655 1.9952544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1023.931 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.08333 422 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449574 -3.3434460 -3.3420862 -3.3405884 -3.3348933 -3.3342855 -1.9697603 -1.9696424 -1.9691554 -1.9691267 -1.9691118 -1.9690469 -1.9689073 -1.9688762 -1.9679888 -1.9679840 -1.7270189 -1.7152670 -0.8020399 -0.7510402 -0.5583069 -0.5302555 -0.5201781 -0.5122255 -0.4807434 -0.4010047 -0.2361372 -0.1701873 0.2739403 0.2793344 0.2996245 0.3042120 0.3131674 0.3267425 0.3514321 0.3641582 0.3656503 0.3910009 0.4042974 0.4127511 0.4276357 0.4902204 0.5042523 0.5119616 0.5140915 0.5287022 0.5967656 0.6503369 0.6642990 0.6864289 0.8111895 0.8188548 0.8373849 0.8431800 0.8437512 0.8495175 0.8536241 0.8547429 0.8589671 0.8661413 0.8681872 0.8688883 0.8728877 0.8817797 0.8824793 0.9172615 0.9508275 0.9795421 0.9882409 1.0024781 1.0069747 1.0298851 1.0353790 1.0586426 1.1187670 1.1456198 1.1542219 1.2042756 1.2381244 1.2619652 1.2944637 1.3023159 1.3825451 1.3945177 1.4757119 1.4927359 1.5977982 1.6218726 1.6427636 1.6688181 1.7324753 1.7527835 1.7529115 1.7964419 1.9063004 1.9147320 1.9515325 1.9681639 1.9771264 1.9920832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5656.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2262.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1044.214 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.958 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.16667 423 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449572 -3.3434461 -3.3420865 -3.3405886 -3.3348941 -3.3342865 -1.9697718 -1.9696369 -1.9691567 -1.9691248 -1.9691160 -1.9690553 -1.9689059 -1.9688880 -1.9680190 -1.9679927 -1.7270185 -1.7152679 -0.8020386 -0.7510376 -0.5584634 -0.5300330 -0.5201847 -0.5123192 -0.4807378 -0.4009149 -0.2361184 -0.1702860 0.2713603 0.2819255 0.2995237 0.3050629 0.3137214 0.3233861 0.3486621 0.3662690 0.3682867 0.3908956 0.4041470 0.4127288 0.4275647 0.4903100 0.5051187 0.5119407 0.5140549 0.5290843 0.5968244 0.6493482 0.6636296 0.6901726 0.8131036 0.8164468 0.8385619 0.8415094 0.8438614 0.8496391 0.8533490 0.8544643 0.8588621 0.8659058 0.8678074 0.8694748 0.8724620 0.8819185 0.8821134 0.9166313 0.9507724 0.9782482 0.9818850 0.9965067 1.0148993 1.0281625 1.0436747 1.0565421 1.1154368 1.1376006 1.1542661 1.1930221 1.2557523 1.2561486 1.3009504 1.3024678 1.3802260 1.3903022 1.4946910 1.5001973 1.5958429 1.6168169 1.6553647 1.6754438 1.7239590 1.7556473 1.7567107 1.7973926 1.8741530 1.8974564 1.9465650 1.9500524 1.9715982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2193.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1149.888 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.974 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.18519 0.25000 424 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449569 -3.3434461 -3.3420857 -3.3405885 -3.3348941 -3.3342863 -1.9697712 -1.9696323 -1.9691547 -1.9691257 -1.9691129 -1.9690509 -1.9689061 -1.9688843 -1.9680183 -1.9679934 -1.7270175 -1.7152689 -0.8020335 -0.7510362 -0.5586742 -0.5297273 -0.5201941 -0.5124495 -0.4807296 -0.4007921 -0.2360923 -0.1704209 0.2689056 0.2847741 0.2994396 0.3062409 0.3143719 0.3188997 0.3455786 0.3683893 0.3716917 0.3906483 0.4038787 0.4127111 0.4274756 0.4904430 0.5063881 0.5119184 0.5140094 0.5294865 0.5969112 0.6480146 0.6636335 0.6946617 0.8134283 0.8158368 0.8387633 0.8397229 0.8443441 0.8500451 0.8537900 0.8544779 0.8585950 0.8639307 0.8678909 0.8717617 0.8725570 0.8816199 0.8825075 0.9168532 0.9491130 0.9691247 0.9853089 0.9918419 1.0229288 1.0257037 1.0519725 1.0533085 1.1131193 1.1187990 1.1651304 1.1827892 1.2473638 1.2667726 1.2990852 1.3137268 1.3780323 1.3940885 1.4962075 1.5246157 1.5981122 1.6196814 1.6678789 1.6793055 1.7169700 1.7543339 1.7622477 1.7987375 1.8393944 1.8878248 1.9125482 1.9340120 1.9719498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1014.585 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.33333 425 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449569 -3.3434456 -3.3420859 -3.3405880 -3.3348936 -3.3342871 -1.9697731 -1.9696339 -1.9691671 -1.9691302 -1.9691113 -1.9690482 -1.9689015 -1.9688843 -1.9680329 -1.9679957 -1.7270168 -1.7152700 -0.8020291 -0.7510352 -0.5588831 -0.5294214 -0.5202039 -0.5125838 -0.4807211 -0.4006703 -0.2360662 -0.1705563 0.2668759 0.2878371 0.2993862 0.3074763 0.3133652 0.3157257 0.3428332 0.3700744 0.3750356 0.3902300 0.4035169 0.4126986 0.4273992 0.4905652 0.5077605 0.5118931 0.5139660 0.5297147 0.5969983 0.6467148 0.6644377 0.6986898 0.8101396 0.8188975 0.8355531 0.8400703 0.8446144 0.8510626 0.8542933 0.8544585 0.8582626 0.8609030 0.8683384 0.8727209 0.8742890 0.8808138 0.8826222 0.9177624 0.9453574 0.9630321 0.9891520 0.9892337 1.0229240 1.0313576 1.0496118 1.0577626 1.1016418 1.1120403 1.1741006 1.1769841 1.2366755 1.2717528 1.2972191 1.3228513 1.3765904 1.4061664 1.4963241 1.5396686 1.6059864 1.6342621 1.6764589 1.6771922 1.7171822 1.7474108 1.7679542 1.7993300 1.8076085 1.8716512 1.8894229 1.9211370 1.9753382 1.9885176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1796.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1541.781 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.18519 0.41667 426 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449568 -3.3434457 -3.3420853 -3.3405876 -3.3348929 -3.3342873 -1.9697610 -1.9696319 -1.9691669 -1.9691233 -1.9691106 -1.9690465 -1.9689054 -1.9688835 -1.9680251 -1.9679834 -1.7270160 -1.7152708 -0.8020246 -0.7510335 -0.5590329 -0.5291973 -0.5202111 -0.5126841 -0.4807155 -0.4005796 -0.2360469 -0.1706554 0.2655380 0.2906977 0.2993686 0.3084388 0.3094793 0.3159367 0.3409161 0.3711386 0.3775675 0.3897522 0.4031902 0.4126953 0.4273394 0.4906631 0.5088542 0.5118764 0.5139359 0.5297508 0.5970614 0.6457615 0.6654817 0.7014271 0.8076878 0.8224375 0.8323966 0.8399937 0.8451030 0.8523415 0.8546440 0.8550481 0.8575380 0.8584895 0.8688660 0.8734723 0.8765567 0.8798355 0.8824813 0.9187864 0.9417808 0.9600156 0.9881045 0.9929003 1.0203614 1.0407355 1.0465540 1.0579509 1.0899311 1.1117224 1.1682288 1.1884168 1.2257932 1.2737411 1.2958316 1.3275940 1.3758924 1.4197274 1.4957188 1.5447966 1.6173315 1.6526883 1.6679554 1.6856716 1.7253643 1.7378997 1.7723101 1.7804672 1.7971846 1.8417025 1.8998996 1.9124434 1.9686070 1.9791957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2262.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1028.392 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.18519 0.50000 427 MATRIX SIZE 1006 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3449565 -3.3434463 -3.3420854 -3.3405880 -3.3348935 -3.3342873 -1.9697678 -1.9696292 -1.9691827 -1.9691242 -1.9691210 -1.9690454 -1.9689044 -1.9688774 -1.9680325 -1.9680073 -1.7270158 -1.7152711 -0.8020239 -0.7510315 -0.5590880 -0.5291150 -0.5202138 -0.5127217 -0.4807141 -0.4005469 -0.2360399 -0.1706918 0.2650693 0.2920546 0.2993633 0.3076741 0.3088053 0.3160895 0.3402184 0.3714985 0.3785407 0.3895165 0.4030512 0.4126961 0.4273135 0.4906939 0.5092734 0.5118686 0.5139150 0.5297298 0.5970853 0.6454102 0.6659558 0.7024066 0.8066543 0.8243515 0.8303391 0.8399354 0.8447131 0.8535927 0.8538626 0.8553311 0.8567974 0.8574560 0.8691002 0.8736107 0.8783051 0.8784563 0.8821252 0.9191979 0.9405230 0.9589700 0.9877171 0.9945798 1.0191583 1.0453346 1.0491348 1.0523128 1.0862838 1.1116707 1.1661268 1.1945934 1.2197450 1.2743025 1.2953152 1.3289370 1.3756883 1.4256128 1.4953168 1.5456362 1.6239555 1.6586473 1.6619704 1.6976175 1.7179424 1.7475959 1.7612313 1.7739853 1.7943891 1.8320516 1.9048345 1.9127075 1.9564733 1.9804734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1007 2 allocate phsc 0.0 MB dimensions 1007 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2219.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 1001.125 Mflops Seclr4(Backtransform (CPU)) : 0.060 426.746 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.22222 0.00000 428 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449691 -3.3432021 -3.3423355 -3.3405834 -3.3348675 -3.3343098 -1.9697560 -1.9696378 -1.9691646 -1.9691414 -1.9691230 -1.9690513 -1.9689120 -1.9688930 -1.9679942 -1.9679942 -1.7261000 -1.7153049 -0.8034492 -0.7585591 -0.5586906 -0.5322309 -0.5217582 -0.5123981 -0.4717644 -0.3991414 -0.2316253 -0.1696766 0.2741274 0.2802128 0.2979278 0.3079906 0.3159320 0.3239056 0.3544914 0.3578766 0.3681226 0.3915304 0.4045446 0.4156555 0.4296233 0.4869300 0.4981518 0.5088995 0.5124314 0.5260967 0.5978878 0.6396397 0.6583084 0.6789537 0.8136641 0.8208248 0.8354979 0.8417859 0.8463146 0.8479514 0.8547451 0.8549035 0.8587835 0.8663223 0.8677842 0.8698771 0.8718178 0.8814780 0.8838474 0.9193265 0.9465606 0.9831041 0.9934219 1.0039151 1.0071235 1.0349353 1.0365088 1.0684624 1.1250376 1.1439052 1.1766318 1.2113464 1.2235141 1.2645601 1.2870511 1.3127047 1.3733979 1.3972358 1.4608882 1.4962876 1.5968583 1.6446693 1.6533802 1.6635068 1.7512615 1.7572683 1.7688588 1.7983115 1.9238396 1.9274257 1.9384244 1.9512522 1.9862646 1.9927434 1.9976409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1241.990 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.22222 0.08333 429 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449688 -3.3432017 -3.3423354 -3.3405829 -3.3348665 -3.3343097 -1.9697496 -1.9696354 -1.9691701 -1.9691328 -1.9691171 -1.9690427 -1.9689156 -1.9688848 -1.9679939 -1.9679871 -1.7260998 -1.7153051 -0.8034476 -0.7585582 -0.5587467 -0.5321499 -0.5217613 -0.5124219 -0.4717619 -0.3991276 -0.2315876 -0.1697330 0.2738545 0.2804835 0.2981155 0.3081267 0.3161594 0.3227002 0.3512488 0.3610319 0.3689721 0.3915808 0.4042737 0.4156646 0.4295675 0.4869734 0.4984293 0.5088961 0.5124187 0.5261487 0.5979190 0.6394313 0.6584288 0.6800809 0.8137360 0.8203442 0.8360403 0.8422672 0.8457720 0.8481665 0.8545724 0.8550200 0.8589315 0.8659927 0.8688745 0.8698435 0.8717665 0.8815485 0.8839723 0.9186147 0.9477374 0.9836392 0.9914659 0.9981333 1.0116690 1.0336926 1.0399696 1.0689582 1.1215691 1.1469328 1.1674081 1.2043903 1.2352886 1.2629547 1.2925101 1.3123253 1.3730357 1.3925238 1.4719010 1.4971860 1.5955949 1.6384075 1.6599870 1.6678828 1.7469751 1.7588409 1.7698916 1.7994185 1.9059031 1.9150926 1.9450502 1.9526307 1.9795010 1.9937455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1011.556 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.16667 430 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449686 -3.3432017 -3.3423355 -3.3405826 -3.3348670 -3.3343104 -1.9697518 -1.9696316 -1.9691737 -1.9691323 -1.9691076 -1.9690515 -1.9689097 -1.9688849 -1.9680087 -1.9679866 -1.7260994 -1.7153058 -0.8034470 -0.7585563 -0.5588995 -0.5319310 -0.5217690 -0.5124905 -0.4717560 -0.3990910 -0.2314846 -0.1698875 0.2731234 0.2812810 0.2986050 0.3085562 0.3166458 0.3196586 0.3467442 0.3651473 0.3712382 0.3916271 0.4035269 0.4156913 0.4294055 0.4870858 0.4992061 0.5088776 0.5123741 0.5262395 0.5979937 0.6388659 0.6589168 0.6830885 0.8130555 0.8197804 0.8369458 0.8429046 0.8440891 0.8485780 0.8541565 0.8549390 0.8590636 0.8650686 0.8687352 0.8706413 0.8718451 0.8808740 0.8841372 0.9173235 0.9496680 0.9834723 0.9885417 0.9905920 1.0173426 1.0316773 1.0467005 1.0697970 1.1152869 1.1405659 1.1619430 1.1946156 1.2490672 1.2579807 1.3076870 1.3113417 1.3732916 1.3855213 1.4914476 1.5033397 1.5945109 1.6316404 1.6680091 1.6780273 1.7390881 1.7628073 1.7689977 1.8016246 1.8775213 1.8957040 1.9381681 1.9512288 1.9726222 1.9979390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1030.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.25000 431 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449685 -3.3432015 -3.3423355 -3.3405825 -3.3348678 -3.3343102 -1.9697487 -1.9696290 -1.9691714 -1.9691384 -1.9691159 -1.9690506 -1.9689055 -1.9688789 -1.9680094 -1.9679941 -1.7260986 -1.7153068 -0.8034449 -0.7585555 -0.5591048 -0.5316330 -0.5217796 -0.5125863 -0.4717488 -0.3990403 -0.2313427 -0.1700996 0.2721560 0.2825850 0.2992013 0.3093199 0.3147595 0.3182332 0.3423122 0.3687224 0.3743763 0.3914607 0.4024954 0.4157364 0.4291721 0.4872413 0.5003263 0.5088518 0.5123247 0.5262618 0.5980965 0.6381159 0.6599297 0.6871539 0.8103406 0.8210715 0.8377595 0.8413019 0.8438803 0.8492973 0.8542758 0.8548218 0.8587884 0.8634099 0.8681080 0.8721835 0.8730827 0.8804258 0.8841807 0.9169709 0.9491109 0.9785740 0.9850878 0.9917113 1.0207948 1.0314210 1.0537243 1.0701551 1.1082286 1.1226380 1.1688120 1.1855673 1.2502674 1.2572215 1.3097419 1.3257353 1.3768608 1.3834201 1.4951843 1.5255700 1.5982707 1.6304255 1.6730645 1.6883324 1.7335215 1.7611832 1.7696393 1.8022264 1.8467121 1.8867824 1.9153313 1.9416331 1.9640213 1.9995272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 983.336 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.22222 0.33333 432 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449683 -3.3432010 -3.3423349 -3.3405825 -3.3348670 -3.3343109 -1.9697463 -1.9696274 -1.9691681 -1.9691378 -1.9691079 -1.9690474 -1.9689042 -1.9688752 -1.9680209 -1.9679917 -1.7260978 -1.7153078 -0.8034419 -0.7585533 -0.5593071 -0.5313349 -0.5217907 -0.5126844 -0.4717403 -0.3989908 -0.2311995 -0.1703131 0.2712209 0.2842707 0.2995926 0.3103242 0.3107870 0.3190113 0.3383702 0.3714305 0.3776932 0.3909577 0.4014391 0.4157925 0.4289352 0.4873840 0.5015390 0.5088237 0.5122905 0.5261530 0.5982007 0.6373853 0.6613021 0.6912509 0.8069888 0.8235624 0.8374175 0.8386346 0.8445236 0.8505647 0.8547195 0.8548061 0.8583192 0.8610421 0.8681176 0.8731760 0.8756518 0.8799310 0.8837696 0.9175917 0.9454470 0.9742337 0.9838521 0.9962793 1.0189937 1.0365218 1.0590056 1.0699431 1.0953958 1.1130969 1.1685508 1.1865854 1.2409019 1.2613660 1.3082657 1.3364835 1.3769688 1.3964532 1.4940803 1.5420845 1.6089090 1.6399076 1.6718758 1.6951290 1.7346787 1.7499352 1.7744758 1.7975426 1.8194258 1.8833721 1.8936724 1.9274741 1.9617812 1.9874682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 952.381 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.22222 0.41667 433 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449681 -3.3432011 -3.3423346 -3.3405823 -3.3348667 -3.3343110 -1.9697398 -1.9696260 -1.9691761 -1.9691378 -1.9691039 -1.9690441 -1.9689048 -1.9688734 -1.9680191 -1.9679835 -1.7260971 -1.7153085 -0.8034392 -0.7585526 -0.5594530 -0.5311173 -0.5217991 -0.5127577 -0.4717350 -0.3989538 -0.2310938 -0.1704702 0.2705551 0.2859328 0.2995198 0.3077253 0.3114176 0.3196808 0.3354999 0.3731508 0.3803415 0.3902579 0.4006287 0.4158390 0.4287585 0.4874859 0.5024870 0.5088046 0.5122739 0.5259738 0.5982770 0.6368495 0.6625297 0.6943128 0.8041995 0.8263555 0.8354069 0.8372026 0.8451221 0.8518986 0.8548343 0.8555302 0.8574774 0.8589138 0.8683660 0.8744436 0.8776737 0.8793403 0.8828469 0.9182980 0.9417867 0.9717543 0.9841626 1.0016527 1.0146039 1.0448530 1.0605007 1.0689503 1.0819089 1.1107318 1.1631507 1.1950767 1.2316047 1.2633466 1.3071149 1.3402168 1.3765882 1.4133908 1.4921289 1.5471621 1.6226479 1.6557504 1.6695421 1.6978646 1.7316902 1.7463832 1.7777689 1.7861730 1.7977794 1.8678525 1.9024327 1.9177803 1.9611204 1.9672092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1116.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.22222 0.50000 434 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449682 -3.3432004 -3.3423342 -3.3405821 -3.3348668 -3.3343105 -1.9697318 -1.9696216 -1.9691840 -1.9691217 -1.9690809 -1.9690552 -1.9688984 -1.9688648 -1.9680135 -1.9679824 -1.7260969 -1.7153088 -0.8034383 -0.7585510 -0.5595059 -0.5310374 -0.5218018 -0.5127847 -0.4717329 -0.3989405 -0.2310549 -0.1705277 0.2703144 0.2867017 0.2993001 0.3066712 0.3118758 0.3199345 0.3344180 0.3737548 0.3814063 0.3898834 0.4003235 0.4158602 0.4286949 0.4875277 0.5028505 0.5087993 0.5122666 0.5258823 0.5983054 0.6366581 0.6630272 0.6954636 0.8031074 0.8279368 0.8339201 0.8368617 0.8458770 0.8528120 0.8548893 0.8562783 0.8570025 0.8581562 0.8685024 0.8752168 0.8783038 0.8797259 0.8818201 0.9185519 0.9405500 0.9709839 0.9844960 1.0055174 1.0111392 1.0525556 1.0572723 1.0668164 1.0777325 1.1102647 1.1609072 1.1998881 1.2267697 1.2639529 1.3066835 1.3410035 1.3766228 1.4208454 1.4911551 1.5475362 1.6307923 1.6540722 1.6787809 1.7016105 1.7194263 1.7532508 1.7773355 1.7810689 1.7866967 1.8631358 1.9076158 1.9183210 1.9541299 1.9611203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.00000 435 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449505 -3.3429521 -3.3425899 -3.3406066 -3.3348369 -3.3343372 -1.9697230 -1.9696142 -1.9691591 -1.9691471 -1.9691154 -1.9690489 -1.9689025 -1.9688691 -1.9679876 -1.9679764 -1.7250866 -1.7153976 -0.8048336 -0.7662748 -0.5580562 -0.5337540 -0.5232722 -0.5130158 -0.4631659 -0.3983337 -0.2262473 -0.1693931 0.2719913 0.2784881 0.2995082 0.3123224 0.3202755 0.3205197 0.3530872 0.3556299 0.3722179 0.3929612 0.4042281 0.4186981 0.4313891 0.4813801 0.4943912 0.5054174 0.5114978 0.5227813 0.5993653 0.6294900 0.6522503 0.6738080 0.8132700 0.8258701 0.8340022 0.8409347 0.8464748 0.8477397 0.8551591 0.8566415 0.8571667 0.8682796 0.8683090 0.8704941 0.8706732 0.8820970 0.8867886 0.9177073 0.9424498 0.9792903 0.9892583 1.0088279 1.0133258 1.0340508 1.0462545 1.0795356 1.1321045 1.1424085 1.1993733 1.2088172 1.2273246 1.2613930 1.2845419 1.3175570 1.3697496 1.4004352 1.4588601 1.5032597 1.5889317 1.6190564 1.6854894 1.6856931 1.7510850 1.7713099 1.7960784 1.8164131 1.9165413 1.9219207 1.9221511 1.9299569 1.9876168 1.9974057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1360.544 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.25926 0.08333 436 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449504 -3.3429519 -3.3425906 -3.3406064 -3.3348363 -3.3343379 -1.9697254 -1.9696175 -1.9691773 -1.9691482 -1.9691158 -1.9690441 -1.9688965 -1.9688731 -1.9679894 -1.9679820 -1.7250865 -1.7153978 -0.8048333 -0.7662749 -0.5581096 -0.5336773 -0.5232756 -0.5130322 -0.4631653 -0.3983357 -0.2261851 -0.1694628 0.2712649 0.2793846 0.2996389 0.3123590 0.3189746 0.3208773 0.3496824 0.3592431 0.3728605 0.3929404 0.4038051 0.4187653 0.4313252 0.4814622 0.4945807 0.5054087 0.5114730 0.5227404 0.5994160 0.6294316 0.6525956 0.6746713 0.8128545 0.8252068 0.8344185 0.8413686 0.8462043 0.8475579 0.8551662 0.8554762 0.8580797 0.8672042 0.8693254 0.8704194 0.8706984 0.8817011 0.8868006 0.9168617 0.9444000 0.9793819 0.9875934 1.0052304 1.0162833 1.0360552 1.0449804 1.0809964 1.1264302 1.1460497 1.1825531 1.2122063 1.2332952 1.2610132 1.2927392 1.3172898 1.3693777 1.3967077 1.4686566 1.5035398 1.5883349 1.6212301 1.6788877 1.6941433 1.7489457 1.7731329 1.7927703 1.8176280 1.8999622 1.9095291 1.9239202 1.9426485 1.9860566 1.9954935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1027.403 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.25926 0.16667 437 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449503 -3.3429512 -3.3425906 -3.3406064 -3.3348367 -3.3343379 -1.9697227 -1.9696171 -1.9691761 -1.9691406 -1.9691034 -1.9690502 -1.9688958 -1.9688717 -1.9679969 -1.9679767 -1.7250861 -1.7153984 -0.8048333 -0.7662743 -0.5582527 -0.5334683 -0.5232852 -0.5130779 -0.4631645 -0.3983375 -0.2260139 -0.1696540 0.2698505 0.2813395 0.2998267 0.3124745 0.3162207 0.3214331 0.3453354 0.3639383 0.3746529 0.3927197 0.4026813 0.4189588 0.4311318 0.4816984 0.4951314 0.5053896 0.5114088 0.5226013 0.5995530 0.6292765 0.6535778 0.6770959 0.8112505 0.8248407 0.8354326 0.8423177 0.8452041 0.8479215 0.8544602 0.8553849 0.8586447 0.8658492 0.8687705 0.8711604 0.8721316 0.8808702 0.8868152 0.9156492 0.9478795 0.9792920 0.9841566 1.0005093 1.0206301 1.0389940 1.0442277 1.0841160 1.1172786 1.1430412 1.1682736 1.2054623 1.2434369 1.2575955 1.3139027 1.3169661 1.3696743 1.3909824 1.4866827 1.5078779 1.5890945 1.6253550 1.6751107 1.7034909 1.7444909 1.7775808 1.7845218 1.8169928 1.8770389 1.8933243 1.9234321 1.9433195 1.9850383 1.9942872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 990.620 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.25000 438 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449503 -3.3429513 -3.3425907 -3.3406064 -3.3348369 -3.3343379 -1.9697240 -1.9696218 -1.9691805 -1.9691494 -1.9691080 -1.9690514 -1.9689079 -1.9688763 -1.9679962 -1.9679884 -1.7250852 -1.7153994 -0.8048327 -0.7662744 -0.5584456 -0.5331847 -0.5232989 -0.5131420 -0.4631646 -0.3983410 -0.2257779 -0.1699176 0.2685330 0.2836554 0.2994565 0.3119948 0.3140296 0.3222525 0.3409823 0.3682973 0.3773184 0.3919825 0.4012067 0.4192272 0.4308549 0.4820033 0.4959356 0.5053615 0.5113333 0.5223370 0.5997391 0.6290560 0.6550112 0.6805485 0.8084125 0.8253560 0.8359281 0.8423230 0.8440875 0.8486324 0.8540187 0.8551619 0.8587466 0.8639451 0.8679719 0.8720058 0.8743912 0.8796949 0.8866498 0.9155551 0.9487918 0.9783213 0.9813484 0.9989246 1.0235507 1.0385380 1.0492917 1.0866590 1.1067749 1.1275207 1.1659326 1.2002855 1.2486356 1.2525959 1.3154765 1.3367212 1.3758758 1.3876403 1.4911177 1.5267385 1.5946905 1.6299675 1.6738491 1.7118432 1.7420860 1.7715493 1.7815447 1.8110161 1.8508686 1.8876407 1.9161838 1.9354992 1.9729712 1.9969828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1031.807 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.25926 0.33333 439 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449501 -3.3429512 -3.3425904 -3.3406063 -3.3348368 -3.3343388 -1.9697184 -1.9696199 -1.9691829 -1.9691563 -1.9691095 -1.9690513 -1.9689039 -1.9688743 -1.9680156 -1.9679886 -1.7250847 -1.7154002 -0.8048320 -0.7662742 -0.5586354 -0.5329027 -0.5233114 -0.5132079 -0.4631642 -0.3983443 -0.2255393 -0.1701836 0.2675829 0.2861491 0.2978329 0.3102018 0.3144554 0.3231832 0.3369498 0.3718220 0.3804069 0.3906334 0.3997359 0.4195111 0.4305699 0.4822859 0.4968076 0.5053316 0.5112774 0.5219774 0.5999205 0.6288427 0.6565738 0.6841644 0.8052980 0.8268503 0.8354581 0.8402522 0.8444153 0.8497997 0.8542960 0.8551215 0.8584780 0.8619434 0.8676120 0.8730713 0.8765523 0.8791211 0.8860146 0.9162843 0.9460076 0.9760201 0.9820040 1.0010460 1.0227425 1.0413229 1.0554688 1.0869079 1.0926897 1.1165617 1.1618170 1.2023900 1.2423249 1.2546993 1.3144750 1.3463605 1.3845025 1.3972429 1.4882007 1.5435819 1.6078344 1.6385883 1.6722424 1.7173398 1.7448707 1.7548326 1.7794500 1.8034599 1.8267154 1.8846280 1.9084668 1.9331063 1.9591387 1.9862764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 923.151 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.25926 0.41667 440 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449501 -3.3429507 -3.3425899 -3.3406067 -3.3348365 -3.3343385 -1.9697170 -1.9696190 -1.9691897 -1.9691466 -1.9690883 -1.9690522 -1.9689038 -1.9688701 -1.9680095 -1.9679820 -1.7250840 -1.7154010 -0.8048309 -0.7662730 -0.5587716 -0.5326969 -0.5233214 -0.5132567 -0.4631636 -0.3983465 -0.2253629 -0.1703802 0.2670422 0.2888334 0.2950702 0.3092604 0.3154248 0.3239488 0.3338635 0.3742215 0.3831257 0.3890915 0.3985351 0.4197267 0.4303505 0.4824878 0.4974998 0.5053087 0.5112474 0.5216412 0.6000528 0.6286825 0.6578028 0.6869542 0.8029043 0.8286497 0.8347890 0.8379305 0.8453481 0.8509288 0.8546421 0.8559666 0.8581430 0.8599921 0.8676804 0.8746650 0.8774283 0.8797849 0.8846623 0.9168759 0.9428494 0.9740654 0.9840999 1.0048465 1.0194600 1.0480790 1.0606096 1.0765571 1.0854820 1.1130052 1.1567558 1.2090470 1.2338483 1.2567242 1.3136771 1.3480760 1.3848531 1.4187015 1.4842993 1.5482123 1.6260624 1.6493153 1.6736966 1.7191913 1.7327914 1.7556686 1.7688811 1.7979727 1.8096067 1.8772112 1.9165844 1.9346886 1.9474449 1.9666948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1132.777 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.25926 0.50000 441 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449501 -3.3429507 -3.3425896 -3.3406068 -3.3348365 -3.3343383 -1.9697167 -1.9696194 -1.9691952 -1.9691403 -1.9690766 -1.9690579 -1.9689018 -1.9688686 -1.9680081 -1.9679837 -1.7250838 -1.7154012 -0.8048304 -0.7662734 -0.5588212 -0.5326215 -0.5233250 -0.5132747 -0.4631638 -0.3983475 -0.2252979 -0.1704523 0.2668708 0.2912710 0.2924683 0.3090260 0.3159126 0.3242496 0.3326452 0.3751209 0.3843342 0.3882988 0.3980229 0.4198082 0.4302700 0.4825595 0.4977686 0.5053008 0.5112376 0.5215011 0.6001012 0.6286215 0.6582725 0.6880038 0.8019379 0.8293566 0.8347777 0.8366434 0.8456724 0.8515469 0.8547633 0.8567488 0.8581330 0.8587641 0.8677089 0.8756806 0.8768036 0.8815795 0.8830614 0.9169957 0.9417247 0.9733132 0.9850422 1.0072106 1.0171828 1.0540729 1.0640185 1.0659638 1.0842060 1.1124105 1.1546268 1.2137888 1.2287079 1.2574055 1.3133717 1.3481892 1.3850196 1.4283230 1.4821900 1.5479891 1.6386699 1.6461116 1.6873236 1.7075257 1.7290401 1.7602965 1.7612407 1.7964060 1.8025721 1.8739770 1.9285095 1.9359008 1.9403122 1.9534439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.29630 0.00000 442 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449026 -3.3428480 -3.3426993 -3.3406595 -3.3348033 -3.3343688 -1.9697026 -1.9696036 -1.9691909 -1.9691564 -1.9691140 -1.9690520 -1.9688909 -1.9688700 -1.9679922 -1.9679784 -1.7240104 -1.7155632 -0.8060554 -0.7738484 -0.5565414 -0.5347219 -0.5248125 -0.5140299 -0.4550810 -0.3987468 -0.2201307 -0.1694728 0.2691983 0.2730876 0.3030869 0.3139289 0.3203021 0.3273487 0.3491579 0.3566934 0.3766813 0.3947481 0.4033368 0.4214970 0.4329924 0.4748704 0.4918828 0.5016954 0.5107312 0.5185966 0.6006743 0.6211420 0.6474110 0.6688830 0.8123641 0.8305548 0.8315169 0.8401727 0.8449628 0.8480476 0.8551604 0.8558215 0.8580169 0.8687080 0.8688334 0.8701367 0.8713272 0.8822166 0.8896753 0.9130235 0.9397095 0.9693801 0.9909356 1.0096711 1.0210667 1.0315008 1.0550463 1.0892696 1.1394499 1.1421771 1.2078502 1.2207475 1.2391428 1.2554453 1.2843919 1.3153587 1.3748331 1.4076239 1.4578460 1.5127601 1.5838817 1.5896546 1.7039548 1.7115984 1.7492105 1.7934110 1.8217242 1.8350222 1.8939869 1.9001398 1.9161497 1.9293172 1.9928304 1.9998099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1780.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1292.603 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.281 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.29630 0.08333 443 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449023 -3.3428480 -3.3426992 -3.3406591 -3.3348025 -3.3343689 -1.9697022 -1.9695995 -1.9691743 -1.9691568 -1.9691104 -1.9690417 -1.9688887 -1.9688688 -1.9679816 -1.9679742 -1.7240102 -1.7155632 -0.8060551 -0.7738474 -0.5565893 -0.5346507 -0.5248162 -0.5140377 -0.4550840 -0.3987564 -0.2200510 -0.1695464 0.2672551 0.2750260 0.3033051 0.3135927 0.3198002 0.3274366 0.3477193 0.3586500 0.3771129 0.3945533 0.4028546 0.4216863 0.4328999 0.4749778 0.4920155 0.5016884 0.5107026 0.5185141 0.6007395 0.6211684 0.6476963 0.6696385 0.8118939 0.8290881 0.8332746 0.8406931 0.8449992 0.8483703 0.8549595 0.8553119 0.8585221 0.8682817 0.8688836 0.8703983 0.8717472 0.8819415 0.8898579 0.9127929 0.9417709 0.9695467 0.9889957 1.0100125 1.0211514 1.0331316 1.0533323 1.0907756 1.1317923 1.1471666 1.1902222 1.2317761 1.2328344 1.2584195 1.2950947 1.3151756 1.3746425 1.4053532 1.4665892 1.5113244 1.5838371 1.5944932 1.6985628 1.7161196 1.7485389 1.7952054 1.8161953 1.8350891 1.8870004 1.8953150 1.9091749 1.9431928 1.9914664 1.9925781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.16667 444 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449025 -3.3428481 -3.3426992 -3.3406594 -3.3348028 -3.3343690 -1.9697036 -1.9696005 -1.9691793 -1.9691602 -1.9691026 -1.9690439 -1.9688925 -1.9688692 -1.9679882 -1.9679744 -1.7240099 -1.7155638 -0.8060563 -0.7738490 -0.5567197 -0.5344574 -0.5248279 -0.5140623 -0.4550934 -0.3987838 -0.2198326 -0.1697492 0.2644632 0.2777678 0.3035375 0.3129370 0.3189156 0.3276479 0.3447851 0.3627241 0.3783864 0.3937571 0.4016300 0.4221965 0.4326326 0.4752680 0.4923918 0.5016672 0.5106155 0.5182528 0.6009190 0.6212372 0.6485049 0.6717174 0.8101633 0.8276855 0.8348278 0.8417177 0.8445672 0.8484408 0.8536674 0.8553202 0.8589966 0.8669748 0.8684082 0.8706442 0.8732316 0.8811824 0.8896865 0.9126496 0.9457741 0.9701886 0.9846141 1.0085359 1.0241591 1.0364660 1.0495086 1.0940583 1.1219207 1.1452329 1.1708959 1.2239968 1.2400474 1.2584792 1.3137232 1.3219750 1.3751925 1.4020434 1.4836892 1.5109545 1.5866894 1.6042049 1.6904329 1.7216502 1.7480709 1.7979487 1.8050090 1.8276975 1.8732046 1.8858210 1.9075643 1.9501658 1.9856474 1.9931214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1418.440 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.29630 0.25000 445 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449025 -3.3428484 -3.3426992 -3.3406600 -3.3348030 -3.3343691 -1.9697059 -1.9696076 -1.9691878 -1.9691585 -1.9691081 -1.9690538 -1.9688958 -1.9688710 -1.9679847 -1.9679756 -1.7240091 -1.7155647 -0.8060566 -0.7738507 -0.5568944 -0.5341952 -0.5248437 -0.5140968 -0.4551071 -0.3988217 -0.2195309 -0.1700298 0.2621151 0.2799288 0.3029991 0.3128647 0.3184916 0.3280156 0.3413237 0.3672404 0.3804364 0.3920216 0.4001099 0.4228937 0.4322487 0.4756533 0.4929485 0.5016363 0.5105058 0.5178473 0.6011676 0.6213182 0.6497093 0.6745687 0.8076613 0.8273222 0.8354014 0.8422086 0.8441464 0.8487477 0.8529828 0.8556112 0.8592368 0.8650842 0.8678883 0.8713435 0.8746283 0.8805435 0.8889995 0.9134839 0.9477091 0.9717824 0.9803311 1.0071185 1.0287320 1.0402735 1.0460066 1.0970153 1.1109744 1.1308140 1.1626471 1.2191944 1.2441822 1.2556837 1.3131836 1.3470734 1.3818360 1.4008719 1.4884926 1.5252376 1.5931122 1.6159259 1.6831093 1.7255377 1.7509033 1.7859352 1.7974671 1.8179410 1.8528547 1.8822811 1.9103323 1.9405260 1.9816060 1.9967326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 977.454 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.33333 446 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449023 -3.3428482 -3.3426988 -3.3406599 -3.3348030 -3.3343693 -1.9697030 -1.9696052 -1.9691912 -1.9691668 -1.9690959 -1.9690535 -1.9688915 -1.9688697 -1.9679950 -1.9679711 -1.7240085 -1.7155655 -0.8060580 -0.7738508 -0.5570662 -0.5339351 -0.5248589 -0.5141321 -0.4551196 -0.3988589 -0.2192253 -0.1703141 0.2604487 0.2811824 0.3019825 0.3132620 0.3189435 0.3285583 0.3378194 0.3713390 0.3830482 0.3894894 0.3984936 0.4236113 0.4318477 0.4760271 0.4935547 0.5016059 0.5104110 0.5173736 0.6014212 0.6213893 0.6510388 0.6774197 0.8053454 0.8278764 0.8351309 0.8412677 0.8442316 0.8495483 0.8533205 0.8558102 0.8592179 0.8634058 0.8676408 0.8724740 0.8757684 0.8807455 0.8883071 0.9147451 0.9464643 0.9720950 0.9797628 1.0082408 1.0308520 1.0441471 1.0458190 1.0946064 1.1003138 1.1187260 1.1570952 1.2197129 1.2445509 1.2529850 1.3122142 1.3567137 1.3967263 1.4087351 1.4838839 1.5417385 1.6058673 1.6289572 1.6776592 1.7296138 1.7539862 1.7682182 1.7801019 1.8177527 1.8310737 1.8787684 1.9146873 1.9319160 1.9778660 1.9903049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 983.132 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.29630 0.41667 447 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449021 -3.3428483 -3.3426983 -3.3406597 -3.3348030 -3.3343695 -1.9696928 -1.9696043 -1.9691938 -1.9691666 -1.9690822 -1.9690517 -1.9688880 -1.9688705 -1.9680006 -1.9679697 -1.7240080 -1.7155661 -0.8060580 -0.7738509 -0.5571897 -0.5337461 -0.5248696 -0.5141588 -0.4551289 -0.3988867 -0.2189991 -0.1705250 0.2594885 0.2816233 0.3013233 0.3134230 0.3200211 0.3291276 0.3349472 0.3744702 0.3854889 0.3870675 0.3968817 0.4241574 0.4315350 0.4762932 0.4940353 0.5015817 0.5103536 0.5169748 0.6016120 0.6214356 0.6520924 0.6795019 0.8038317 0.8284895 0.8348210 0.8397171 0.8449394 0.8500430 0.8540482 0.8565159 0.8592841 0.8617128 0.8674969 0.8738785 0.8758985 0.8819571 0.8870119 0.9154617 0.9444581 0.9704350 0.9824341 1.0109356 1.0294976 1.0468966 1.0506092 1.0807022 1.0973451 1.1150069 1.1523656 1.2236955 1.2403117 1.2529034 1.3114279 1.3580522 1.3992271 1.4326075 1.4780680 1.5456043 1.6256426 1.6412857 1.6761233 1.7337082 1.7365814 1.7625583 1.7697610 1.8123614 1.8198221 1.8715227 1.9193181 1.9346500 1.9742529 1.9762516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.29630 0.50000 448 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449024 -3.3428478 -3.3426984 -3.3406596 -3.3348026 -3.3343697 -1.9696932 -1.9696068 -1.9692119 -1.9691596 -1.9690771 -1.9690504 -1.9688900 -1.9688684 -1.9679968 -1.9679751 -1.7240079 -1.7155664 -0.8060581 -0.7738526 -0.5572349 -0.5336773 -0.5248742 -0.5141688 -0.4551329 -0.3988968 -0.2189157 -0.1706026 0.2591796 0.2816849 0.3011395 0.3134226 0.3206240 0.3293971 0.3337419 0.3758067 0.3854141 0.3871461 0.3960415 0.4243647 0.4314141 0.4763893 0.4942239 0.5015724 0.5103369 0.5168155 0.6016834 0.6214480 0.6524973 0.6802553 0.8032967 0.8284925 0.8348426 0.8388591 0.8450834 0.8504686 0.8543579 0.8571695 0.8595257 0.8604767 0.8676578 0.8745718 0.8754904 0.8834254 0.8855522 0.9155524 0.9435418 0.9696762 0.9836880 1.0125006 1.0281831 1.0480949 1.0547810 1.0728187 1.0958941 1.1146488 1.1504759 1.2269010 1.2367901 1.2532255 1.3111313 1.3580854 1.3997435 1.4448912 1.4742142 1.5445247 1.6389500 1.6426788 1.6822395 1.7154077 1.7453844 1.7502154 1.7735461 1.8066996 1.8183786 1.8676195 1.9211606 1.9412949 1.9658887 1.9726494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1001.037 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.00000 449 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448251 -3.3431053 -3.3424484 -3.3407409 -3.3347669 -3.3344024 -1.9696861 -1.9695965 -1.9691936 -1.9691654 -1.9691058 -1.9690503 -1.9688999 -1.9688884 -1.9679934 -1.9679809 -1.7229037 -1.7158184 -0.8069600 -0.7809904 -0.5543459 -0.5351370 -0.5263701 -0.5154355 -0.4475272 -0.4003677 -0.2134685 -0.1701095 0.2656251 0.2665850 0.3062305 0.3120989 0.3247652 0.3364661 0.3462015 0.3582026 0.3812912 0.3963913 0.4019080 0.4231988 0.4348204 0.4684403 0.4900391 0.4980237 0.5095618 0.5137511 0.6015705 0.6147760 0.6443308 0.6641624 0.8117431 0.8283593 0.8346427 0.8395885 0.8434384 0.8478741 0.8548901 0.8551166 0.8586719 0.8673984 0.8694138 0.8710006 0.8722273 0.8823631 0.8924447 0.9069093 0.9388214 0.9609084 0.9920605 1.0032581 1.0301127 1.0333153 1.0612860 1.0953941 1.1364345 1.1532499 1.2078930 1.2302319 1.2496842 1.2653651 1.2868089 1.3084635 1.3875971 1.4146918 1.4572599 1.5267640 1.5631716 1.5833834 1.7131926 1.7150932 1.7664288 1.8170009 1.8265505 1.8409873 1.8748364 1.8879097 1.9223657 1.9344923 1.9973261 1.9996422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1290.619 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.667 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.33333 0.08333 450 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448255 -3.3431052 -3.3424485 -3.3407411 -3.3347663 -3.3344031 -1.9696878 -1.9695992 -1.9691943 -1.9691719 -1.9691105 -1.9690533 -1.9688984 -1.9688861 -1.9679841 -1.9679757 -1.7229037 -1.7158185 -0.8069603 -0.7809921 -0.5543884 -0.5350742 -0.5263746 -0.5154360 -0.4475360 -0.4003833 -0.2133799 -0.1701775 0.2622892 0.2693731 0.3064935 0.3123371 0.3244881 0.3364361 0.3458684 0.3592079 0.3815313 0.3959024 0.4015127 0.4235336 0.4346724 0.4685411 0.4901443 0.4980182 0.5095276 0.5136631 0.6016029 0.6148074 0.6444136 0.6648460 0.8111793 0.8278324 0.8353671 0.8401687 0.8431497 0.8481062 0.8542979 0.8549859 0.8589522 0.8675231 0.8689643 0.8706656 0.8724688 0.8821406 0.8922345 0.9075346 0.9404709 0.9611577 0.9897303 1.0055395 1.0280152 1.0350812 1.0598925 1.0963464 1.1328538 1.1532756 1.1950891 1.2304426 1.2471803 1.2690051 1.2989655 1.3089856 1.3877657 1.4135605 1.4649059 1.5221157 1.5702788 1.5845730 1.7076481 1.7177738 1.7667341 1.8171141 1.8239039 1.8409555 1.8661946 1.8853636 1.9164696 1.9482515 1.9834170 1.9964300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.16667 451 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448253 -3.3431051 -3.3424482 -3.3407408 -3.3347663 -3.3344031 -1.9696843 -1.9695941 -1.9691834 -1.9691744 -1.9691019 -1.9690456 -1.9688970 -1.9688827 -1.9679896 -1.9679723 -1.7229033 -1.7158190 -0.8069621 -0.7809927 -0.5545024 -0.5349032 -0.5263848 -0.5154403 -0.4475576 -0.4004245 -0.2131365 -0.1703645 0.2586322 0.2713787 0.3070224 0.3135623 0.3238766 0.3362899 0.3446274 0.3620823 0.3822865 0.3942536 0.4005670 0.4244517 0.4342631 0.4688137 0.4904402 0.4980056 0.5094402 0.5134100 0.6017117 0.6148947 0.6447216 0.6666334 0.8096726 0.8271487 0.8364653 0.8414043 0.8432238 0.8486805 0.8530935 0.8551280 0.8593686 0.8675491 0.8681792 0.8704054 0.8735208 0.8820053 0.8917408 0.9090688 0.9439305 0.9624796 0.9853514 1.0088589 1.0263338 1.0373595 1.0566208 1.0984977 1.1250331 1.1478972 1.1757103 1.2305278 1.2418798 1.2725149 1.3058983 1.3301388 1.3889952 1.4121320 1.4826045 1.5153585 1.5850499 1.5883124 1.6985768 1.7195448 1.7682609 1.8091092 1.8250300 1.8308207 1.8547828 1.8838796 1.9050071 1.9637853 1.9754872 1.9884353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1005.647 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.33333 0.25000 452 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448252 -3.3431049 -3.3424478 -3.3407410 -3.3347664 -3.3344030 -1.9696816 -1.9695929 -1.9691921 -1.9691709 -1.9690936 -1.9690484 -1.9688880 -1.9688764 -1.9679870 -1.9679706 -1.7229026 -1.7158197 -0.8069635 -0.7809941 -0.5546557 -0.5346708 -0.5263994 -0.5154470 -0.4475878 -0.4004808 -0.2128000 -0.1706242 0.2555436 0.2718946 0.3077755 0.3159868 0.3232702 0.3360660 0.3424456 0.3661201 0.3836145 0.3914127 0.3993150 0.4257476 0.4336244 0.4691779 0.4908738 0.4979849 0.5093203 0.5130273 0.6018873 0.6149937 0.6453137 0.6688660 0.8080077 0.8269584 0.8368919 0.8421302 0.8435290 0.8489524 0.8523557 0.8557026 0.8597031 0.8668094 0.8674234 0.8706450 0.8743922 0.8819506 0.8911218 0.9113690 0.9460277 0.9656532 0.9804572 1.0110067 1.0277833 1.0393022 1.0529827 1.0999659 1.1158063 1.1321868 1.1650283 1.2283294 1.2416449 1.2723266 1.3048638 1.3583322 1.3951539 1.4127084 1.4928107 1.5210841 1.5934587 1.6027591 1.6883745 1.7215513 1.7713891 1.7940567 1.8072287 1.8266557 1.8523159 1.8757861 1.8987904 1.9565767 1.9718991 1.9947893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.33333 0.33333 453 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448253 -3.3431047 -3.3424473 -3.3407412 -3.3347664 -3.3344032 -1.9696798 -1.9695910 -1.9691961 -1.9691744 -1.9690783 -1.9690571 -1.9688895 -1.9688767 -1.9679897 -1.9679638 -1.7229022 -1.7158203 -0.8069659 -0.7809963 -0.5548061 -0.5344418 -0.5264134 -0.5154543 -0.4476175 -0.4005378 -0.2124587 -0.1708890 0.2532861 0.2713143 0.3090369 0.3183165 0.3232597 0.3359080 0.3398059 0.3703647 0.3853357 0.3880660 0.3976531 0.4271945 0.4328095 0.4695343 0.4913470 0.4979567 0.5092069 0.5125831 0.6020964 0.6150792 0.6460896 0.6708510 0.8069329 0.8271054 0.8364058 0.8420929 0.8436502 0.8493868 0.8527374 0.8561815 0.8599365 0.8653814 0.8673363 0.8713313 0.8748286 0.8827138 0.8905303 0.9134893 0.9461430 0.9684183 0.9772500 1.0140989 1.0301338 1.0408231 1.0507228 1.0955656 1.1074820 1.1187055 1.1587463 1.2262456 1.2446856 1.2697844 1.3035977 1.3710160 1.4077590 1.4232699 1.4888819 1.5365164 1.6050551 1.6190783 1.6796019 1.7250768 1.7655179 1.7796964 1.7890933 1.8209580 1.8495821 1.8645272 1.9009300 1.9414773 1.9726068 1.9974068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1005.647 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.33333 0.41667 454 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448254 -3.3431047 -3.3424472 -3.3407414 -3.3347664 -3.3344035 -1.9696806 -1.9695976 -1.9692033 -1.9691792 -1.9690690 -1.9690576 -1.9688896 -1.9688765 -1.9679983 -1.9679640 -1.7229018 -1.7158209 -0.8069671 -0.7809983 -0.5549143 -0.5342758 -0.5264233 -0.5154602 -0.4476402 -0.4005802 -0.2122056 -0.1710862 0.2519465 0.2704729 0.3105022 0.3188281 0.3245840 0.3358837 0.3374497 0.3740800 0.3838919 0.3882934 0.3956133 0.4285501 0.4319121 0.4697890 0.4917242 0.4979288 0.5091299 0.5122205 0.6022707 0.6151286 0.6467706 0.6721340 0.8064904 0.8271676 0.8357493 0.8413006 0.8439897 0.8495318 0.8536595 0.8567766 0.8601396 0.8638788 0.8671357 0.8719450 0.8748723 0.8840489 0.8895799 0.9144599 0.9456677 0.9670121 0.9787206 1.0187909 1.0304772 1.0407326 1.0524132 1.0832618 1.1022668 1.1151751 1.1544385 1.2255382 1.2478273 1.2667179 1.3026033 1.3735021 1.4109896 1.4490222 1.4822680 1.5406720 1.6240199 1.6333942 1.6741563 1.7275740 1.7392990 1.7733014 1.7892318 1.8104188 1.8466900 1.8560247 1.9041075 1.9318751 1.9749407 1.9933591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1162.587 Mflops Seclr4(Backtransform (CPU)) : 0.030 830.003 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.33333 0.50000 455 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448257 -3.3431050 -3.3424475 -3.3407409 -3.3347665 -3.3344038 -1.9696757 -1.9696033 -1.9692030 -1.9691920 -1.9690742 -1.9690556 -1.9688890 -1.9688783 -1.9680007 -1.9679603 -1.7229016 -1.7158211 -0.8069675 -0.7809991 -0.5549535 -0.5342153 -0.5264268 -0.5154626 -0.4476482 -0.4005956 -0.2121124 -0.1711593 0.2515069 0.2701008 0.3112238 0.3186092 0.3254985 0.3359045 0.3364205 0.3760334 0.3820007 0.3896828 0.3942724 0.4292776 0.4313544 0.4698778 0.4918633 0.4979195 0.5091087 0.5120788 0.6023402 0.6151437 0.6470443 0.6725563 0.8064782 0.8271461 0.8356584 0.8408360 0.8441348 0.8494232 0.8541194 0.8570199 0.8604031 0.8630203 0.8668724 0.8721534 0.8749155 0.8849671 0.8889553 0.9146312 0.9454830 0.9658832 0.9799732 1.0219665 1.0292795 1.0402174 1.0551246 1.0762794 1.1001827 1.1150337 1.1528274 1.2254655 1.2492231 1.2652521 1.3022213 1.3738489 1.4117287 1.4660959 1.4746694 1.5391357 1.6329472 1.6428956 1.6732193 1.7183814 1.7336250 1.7702142 1.7926503 1.8046196 1.8452658 1.8521044 1.9053897 1.9291962 1.9766895 1.9900470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.00000 456 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447200 -3.3433571 -3.3422019 -3.3408499 -3.3347282 -3.3344392 -1.9696767 -1.9695927 -1.9692079 -1.9691844 -1.9691044 -1.9690530 -1.9688929 -1.9688917 -1.9679878 -1.9679807 -1.7217989 -1.7161777 -0.8073900 -0.7874788 -0.5516638 -0.5352616 -0.5277418 -0.5172089 -0.4404658 -0.4030895 -0.2065127 -0.1714966 0.2604439 0.2614991 0.3083187 0.3105926 0.3295996 0.3439478 0.3472785 0.3604697 0.3857731 0.3976228 0.4001059 0.4226324 0.4374267 0.4625176 0.4888233 0.4947919 0.5076368 0.5086426 0.6020900 0.6102320 0.6430843 0.6597849 0.8112872 0.8246687 0.8379619 0.8391787 0.8420029 0.8471458 0.8542208 0.8551959 0.8597160 0.8662972 0.8698495 0.8716822 0.8731723 0.8823315 0.8946391 0.9009226 0.9396621 0.9541627 0.9915329 0.9933323 1.0383378 1.0402475 1.0644516 1.0971299 1.1346771 1.1615289 1.2099889 1.2368288 1.2467277 1.2862981 1.2921246 1.3053550 1.4047082 1.4170802 1.4567407 1.5454030 1.5485470 1.5849523 1.7021470 1.7191169 1.7842270 1.7936855 1.8162890 1.8596142 1.8762873 1.8866336 1.9298539 1.9457019 1.9859967 1.9982260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1440.597 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.37037 0.08333 457 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447202 -3.3433571 -3.3422016 -3.3408499 -3.3347275 -3.3344395 -1.9696767 -1.9695933 -1.9692001 -1.9691780 -1.9691007 -1.9690537 -1.9688907 -1.9688905 -1.9679859 -1.9679697 -1.7217989 -1.7161777 -0.8073905 -0.7874792 -0.5516996 -0.5352115 -0.5277418 -0.5172025 -0.4404785 -0.4031076 -0.2064233 -0.1715494 0.2572474 0.2634970 0.3083703 0.3119887 0.3293818 0.3442503 0.3471002 0.3609474 0.3858536 0.3965833 0.4001093 0.4230416 0.4372803 0.4625988 0.4889198 0.4947983 0.5076019 0.5085941 0.6020206 0.6102074 0.6429737 0.6603638 0.8108571 0.8247527 0.8379842 0.8400900 0.8419342 0.8474735 0.8541810 0.8547817 0.8598323 0.8664262 0.8696461 0.8715769 0.8734017 0.8823056 0.8940028 0.9024352 0.9408934 0.9546480 0.9887045 0.9964445 1.0358734 1.0418457 1.0636358 1.0974544 1.1320070 1.1589453 1.2024591 1.2295133 1.2489854 1.2880978 1.2984816 1.3127497 1.4047376 1.4171866 1.4631504 1.5359931 1.5606709 1.5864250 1.7016084 1.7166937 1.7840174 1.7923247 1.8185846 1.8567537 1.8666173 1.8845109 1.9287478 1.9500566 1.9759719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2121.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.37037 0.16667 458 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447201 -3.3433572 -3.3422015 -3.3408496 -3.3347278 -3.3344396 -1.9696742 -1.9695924 -1.9691972 -1.9691903 -1.9690984 -1.9690487 -1.9688893 -1.9688858 -1.9679938 -1.9679678 -1.7217986 -1.7161781 -0.8073930 -0.7874815 -0.5517967 -0.5350767 -0.5277409 -0.5171885 -0.4405136 -0.4031570 -0.2061773 -0.1716955 0.2533020 0.2641107 0.3094980 0.3151273 0.3288472 0.3442449 0.3468916 0.3626072 0.3861416 0.3939451 0.3997436 0.4241507 0.4368609 0.4628174 0.4891961 0.4948095 0.5075133 0.5084400 0.6018680 0.6101354 0.6427765 0.6617711 0.8098440 0.8249461 0.8381040 0.8416269 0.8419302 0.8482970 0.8532095 0.8545264 0.8600207 0.8664976 0.8694053 0.8709375 0.8735755 0.8826608 0.8929163 0.9055027 0.9432478 0.9565412 0.9852945 1.0001253 1.0322968 1.0437022 1.0614677 1.0981072 1.1251021 1.1489080 1.1866384 1.2286844 1.2441647 1.2907142 1.3002832 1.3404436 1.4051928 1.4177648 1.4803419 1.5282620 1.5756446 1.5912229 1.6982847 1.7122201 1.7824420 1.7904105 1.8227982 1.8350001 1.8652440 1.8771548 1.9123019 1.9566900 1.9782205 1.9966584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.25000 459 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447203 -3.3433569 -3.3422007 -3.3408494 -3.3347272 -3.3344400 -1.9696693 -1.9695875 -1.9692019 -1.9691862 -1.9690878 -1.9690497 -1.9688861 -1.9688818 -1.9679908 -1.9679740 -1.7217981 -1.7161786 -0.8073952 -0.7874835 -0.5519264 -0.5348942 -0.5277389 -0.5171694 -0.4405604 -0.4032238 -0.2058369 -0.1718992 0.2497738 0.2630922 0.3118658 0.3192500 0.3281376 0.3429425 0.3468887 0.3656136 0.3866693 0.3903787 0.3987342 0.4256884 0.4362122 0.4631126 0.4896027 0.4948148 0.5073997 0.5081936 0.6017369 0.6100153 0.6427373 0.6633279 0.8092758 0.8253857 0.8379080 0.8415850 0.8435889 0.8491169 0.8522424 0.8553315 0.8603807 0.8666107 0.8689625 0.8700442 0.8738440 0.8832386 0.8922620 0.9092453 0.9446021 0.9606612 0.9811921 1.0037672 1.0300176 1.0454749 1.0586505 1.0979980 1.1160474 1.1318687 1.1756426 1.2295438 1.2408477 1.2912269 1.2993234 1.3709308 1.4064575 1.4219884 1.5010823 1.5248322 1.5896062 1.6006236 1.6890481 1.7117637 1.7781232 1.7883278 1.8106636 1.8249185 1.8561868 1.8751632 1.8969212 1.9466488 1.9788400 1.9927541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 961.604 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.33333 460 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447208 -3.3433568 -3.3422009 -3.3408492 -3.3347273 -3.3344401 -1.9696714 -1.9695897 -1.9691998 -1.9691768 -1.9690767 -1.9690603 -1.9688921 -1.9688856 -1.9679893 -1.9679620 -1.7217977 -1.7161791 -0.8073982 -0.7874855 -0.5520538 -0.5347154 -0.5277354 -0.5171511 -0.4406084 -0.4032911 -0.2054917 -0.1721083 0.2470988 0.2613426 0.3148984 0.3234731 0.3273844 0.3409099 0.3467182 0.3694315 0.3854699 0.3885084 0.3970398 0.4273343 0.4354173 0.4633974 0.4900502 0.4948043 0.5072910 0.5078998 0.6016824 0.6098723 0.6429163 0.6644900 0.8094366 0.8258920 0.8370268 0.8418619 0.8442219 0.8495182 0.8524908 0.8561474 0.8604948 0.8665803 0.8680027 0.8700107 0.8740870 0.8840794 0.8921687 0.9124668 0.9451552 0.9646549 0.9768111 1.0079904 1.0298251 1.0470301 1.0559104 1.0934987 1.1068931 1.1178338 1.1689385 1.2281709 1.2421678 1.2905917 1.2973140 1.3890703 1.4079018 1.4389602 1.5083960 1.5323630 1.6041166 1.6137283 1.6781013 1.7135928 1.7664875 1.7775884 1.8018197 1.8222678 1.8396396 1.8764933 1.8911987 1.9334927 1.9585876 1.9996348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 992.043 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.37037 0.41667 461 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447209 -3.3433571 -3.3422008 -3.3408492 -3.3347275 -3.3344403 -1.9696716 -1.9695830 -1.9692030 -1.9691923 -1.9690683 -1.9690620 -1.9689013 -1.9688936 -1.9680034 -1.9679641 -1.7217974 -1.7161795 -0.8074007 -0.7874871 -0.5521456 -0.5345876 -0.5277322 -0.5171381 -0.4406432 -0.4033405 -0.2052354 -0.1722650 0.2454674 0.2598425 0.3179330 0.3247917 0.3284198 0.3389328 0.3464941 0.3732959 0.3815259 0.3899999 0.3948074 0.4287219 0.4346316 0.4636009 0.4904066 0.4947821 0.5072217 0.5076405 0.6016961 0.6097459 0.6431645 0.6650964 0.8101322 0.8260298 0.8362167 0.8415585 0.8442513 0.8492399 0.8536398 0.8566746 0.8608133 0.8662383 0.8670125 0.8701461 0.8738385 0.8850050 0.8924294 0.9140449 0.9462047 0.9640707 0.9760472 1.0122548 1.0308367 1.0475990 1.0548202 1.0831370 1.0999483 1.1134856 1.1649219 1.2267904 1.2443662 1.2897608 1.2954352 1.3942951 1.4086952 1.4659737 1.5030078 1.5384852 1.6228602 1.6270059 1.6696704 1.7116396 1.7426985 1.7754110 1.8025835 1.8164487 1.8272238 1.8758214 1.8925216 1.9200108 1.9461759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 1120.448 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.37037 0.50000 462 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447208 -3.3433575 -3.3422013 -3.3408497 -3.3347276 -3.3344402 -1.9696792 -1.9695858 -1.9692025 -1.9691904 -1.9690676 -1.9690615 -1.9689067 -1.9689023 -1.9680085 -1.9679582 -1.7217973 -1.7161797 -0.8074022 -0.7874895 -0.5521787 -0.5345416 -0.5277306 -0.5171334 -0.4406560 -0.4033585 -0.2051407 -0.1723232 0.2449251 0.2592638 0.3196079 0.3239710 0.3297864 0.3380034 0.3463975 0.3760587 0.3786404 0.3918038 0.3927707 0.4293191 0.4342492 0.4636735 0.4905456 0.4947675 0.5072035 0.5075349 0.6017093 0.6096965 0.6432817 0.6652655 0.8105087 0.8259476 0.8357734 0.8413794 0.8443028 0.8491238 0.8541084 0.8569014 0.8610087 0.8660389 0.8666193 0.8701157 0.8737263 0.8852609 0.8927729 0.9142971 0.9469644 0.9624279 0.9767654 1.0141782 1.0315085 1.0471302 1.0555869 1.0772889 1.0974005 1.1129806 1.1635607 1.2262779 1.2452611 1.2894004 1.2946807 1.3952975 1.4089356 1.4887178 1.4900807 1.5383784 1.6283802 1.6414359 1.6645627 1.7058355 1.7332836 1.7760586 1.8041477 1.8117147 1.8233975 1.8751773 1.8942695 1.9136260 1.9425438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.00000 463 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445885 -3.3436014 -3.3419624 -3.3409840 -3.3346878 -3.3344779 -1.9696647 -1.9695957 -1.9692103 -1.9691970 -1.9690953 -1.9690549 -1.9689010 -1.9688968 -1.9679903 -1.9679807 -1.7207266 -1.7166513 -0.8071952 -0.7931464 -0.5486792 -0.5357562 -0.5283647 -0.5192900 -0.4338345 -0.4067513 -0.1995508 -0.1737971 0.2555136 0.2573639 0.3094498 0.3098199 0.3338205 0.3426822 0.3579676 0.3635552 0.3898159 0.3983241 0.3983954 0.4193991 0.4406046 0.4573390 0.4883067 0.4924163 0.5038549 0.5049615 0.6024341 0.6071784 0.6433717 0.6558579 0.8110641 0.8206642 0.8388928 0.8399153 0.8417243 0.8464503 0.8536373 0.8553264 0.8604486 0.8651903 0.8704259 0.8717768 0.8751450 0.8827923 0.8957227 0.8961387 0.9412026 0.9492001 0.9845481 0.9892508 1.0441639 1.0511315 1.0647735 1.0948924 1.1350861 1.1627210 1.2172459 1.2426215 1.2470401 1.2814420 1.3005206 1.3208400 1.4135660 1.4137766 1.4666743 1.5416650 1.5775615 1.5847780 1.6936985 1.7163803 1.7333061 1.7928395 1.8144538 1.8615984 1.8869787 1.9059442 1.9163244 1.9737455 1.9807115 1.9950156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1350.846 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.40741 0.08333 464 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445884 -3.3436012 -3.3419626 -3.3409842 -3.3346873 -3.3344786 -1.9696660 -1.9695958 -1.9692109 -1.9691950 -1.9690975 -1.9690593 -1.9688980 -1.9688964 -1.9679900 -1.9679819 -1.7207267 -1.7166512 -0.8071958 -0.7931473 -0.5487085 -0.5357275 -0.5283538 -0.5192780 -0.4338512 -0.4067710 -0.1994682 -0.1738275 0.2530554 0.2580588 0.3093917 0.3121917 0.3336586 0.3430448 0.3579121 0.3637369 0.3897833 0.3963096 0.3992880 0.4197677 0.4405089 0.4574028 0.4884073 0.4924472 0.5038300 0.5049378 0.6022237 0.6070590 0.6431382 0.6562700 0.8108275 0.8211615 0.8385590 0.8401646 0.8423549 0.8467685 0.8536114 0.8549007 0.8604851 0.8652214 0.8700673 0.8719636 0.8747732 0.8828732 0.8940151 0.8988064 0.9420927 0.9497122 0.9843781 0.9897970 1.0429696 1.0511220 1.0644678 1.0946324 1.1323169 1.1586280 1.2144911 1.2310740 1.2500700 1.2818833 1.3087546 1.3279221 1.4079023 1.4222205 1.4700254 1.5430833 1.5798635 1.5857331 1.6940746 1.7128616 1.7343142 1.7921299 1.8159342 1.8569730 1.8759830 1.8984687 1.9231685 1.9700733 1.9758654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.40741 0.16667 465 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445890 -3.3436010 -3.3419625 -3.3409837 -3.3346874 -3.3344789 -1.9696622 -1.9695955 -1.9692082 -1.9691923 -1.9690956 -1.9690713 -1.9688974 -1.9688955 -1.9679970 -1.9679750 -1.7207265 -1.7166515 -0.8071989 -0.7931498 -0.5487870 -0.5356507 -0.5283221 -0.5192467 -0.4338965 -0.4068242 -0.1992410 -0.1739124 0.2491690 0.2573033 0.3115992 0.3163226 0.3332623 0.3436128 0.3578450 0.3644873 0.3897084 0.3931995 0.3991840 0.4207508 0.4402407 0.4575779 0.4887010 0.4925254 0.5037562 0.5048743 0.6017005 0.6067244 0.6426349 0.6571978 0.8106546 0.8222582 0.8381448 0.8402558 0.8438659 0.8478165 0.8532634 0.8543191 0.8606135 0.8651959 0.8697528 0.8720881 0.8740203 0.8832830 0.8931088 0.9024256 0.9434020 0.9521678 0.9837795 0.9911449 1.0396712 1.0516236 1.0634669 1.0939449 1.1247502 1.1465350 1.2023791 1.2289701 1.2453521 1.2817016 1.3165585 1.3522218 1.4046508 1.4317888 1.4815532 1.5465361 1.5848447 1.5905303 1.6942556 1.7049067 1.7362711 1.7897226 1.8196362 1.8376149 1.8675817 1.8822635 1.9181546 1.9616701 1.9826718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2290.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 987.544 Mflops Seclr4(Backtransform (CPU)) : 0.030 816.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.25000 466 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445889 -3.3436008 -3.3419619 -3.3409833 -3.3346865 -3.3344786 -1.9696581 -1.9695884 -1.9692014 -1.9691894 -1.9690756 -1.9690564 -1.9688942 -1.9688831 -1.9679807 -1.9679606 -1.7207261 -1.7166519 -0.8072011 -0.7931522 -0.5488926 -0.5355477 -0.5282762 -0.5192037 -0.4339580 -0.4068966 -0.1989264 -0.1740322 0.2454224 0.2551418 0.3153789 0.3214005 0.3326934 0.3434304 0.3579001 0.3662544 0.3886973 0.3902650 0.3982075 0.4220578 0.4398581 0.4578198 0.4891403 0.4926057 0.5036557 0.5047771 0.6010824 0.6062411 0.6421869 0.6580663 0.8112037 0.8236013 0.8378178 0.8403702 0.8455571 0.8494143 0.8525373 0.8550791 0.8609039 0.8655102 0.8695474 0.8719755 0.8734169 0.8839983 0.8932993 0.9069746 0.9439662 0.9567329 0.9816324 0.9934582 1.0362949 1.0526128 1.0618350 1.0927379 1.1141481 1.1298118 1.1914874 1.2312311 1.2406235 1.2808030 1.3185649 1.3807517 1.4045273 1.4414249 1.5009816 1.5499991 1.5915910 1.6004774 1.6868733 1.7015288 1.7384796 1.7834123 1.8162002 1.8242846 1.8455343 1.8784935 1.9071153 1.9477937 1.9860251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 957.514 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.33333 467 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445890 -3.3436010 -3.3419619 -3.3409834 -3.3346867 -3.3344791 -1.9696590 -1.9695876 -1.9692094 -1.9691898 -1.9690755 -1.9690610 -1.9688974 -1.9688861 -1.9679858 -1.9679655 -1.7207259 -1.7166522 -0.8072047 -0.7931549 -0.5489964 -0.5354493 -0.5282286 -0.5191617 -0.4340198 -0.4069697 -0.1986077 -0.1741566 0.2424604 0.2526476 0.3196262 0.3267014 0.3318219 0.3421682 0.3580437 0.3691058 0.3844451 0.3903291 0.3965728 0.4233416 0.4394452 0.4580533 0.4896297 0.4926387 0.5035449 0.5046545 0.6005736 0.6057127 0.6419369 0.6585412 0.8124565 0.8246196 0.8371492 0.8402232 0.8463265 0.8499584 0.8524624 0.8557847 0.8611124 0.8655587 0.8692866 0.8711595 0.8727869 0.8845128 0.8942946 0.9110001 0.9445448 0.9608461 0.9776073 0.9965990 1.0354404 1.0531910 1.0597257 1.0892173 1.1026725 1.1158974 1.1846039 1.2312225 1.2398770 1.2797317 1.3180081 1.3938915 1.4127299 1.4571119 1.5195480 1.5521820 1.6039549 1.6121333 1.6745403 1.7008127 1.7403041 1.7689248 1.8039424 1.8185230 1.8279945 1.8800312 1.8999442 1.9356237 1.9561139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.40741 0.41667 468 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3445895 -3.3436013 -3.3419619 -3.3409833 -3.3346875 -3.3344787 -1.9696581 -1.9695908 -1.9692071 -1.9692054 -1.9690664 -1.9690651 -1.9688968 -1.9688870 -1.9679948 -1.9679658 -1.7207256 -1.7166527 -0.8072079 -0.7931561 -0.5490704 -0.5353807 -0.5281920 -0.5191317 -0.4340663 -0.4070231 -0.1983711 -0.1742512 0.2406059 0.2507573 0.3236029 0.3303188 0.3312089 0.3403990 0.3582237 0.3725017 0.3800429 0.3909671 0.3946824 0.4242838 0.4391169 0.4582230 0.4900392 0.4926243 0.5034542 0.5045530 0.6002762 0.6052983 0.6418586 0.6586679 0.8139827 0.8250454 0.8364508 0.8402816 0.8464397 0.8494625 0.8535606 0.8566378 0.8613019 0.8654396 0.8686954 0.8706820 0.8725045 0.8847382 0.8958329 0.9135160 0.9462812 0.9610161 0.9752477 0.9993122 1.0375715 1.0529398 1.0576341 1.0822621 1.0939017 1.1099202 1.1807612 1.2299669 1.2411208 1.2789228 1.3168600 1.3953496 1.4199232 1.4809967 1.5237456 1.5550657 1.6218775 1.6238881 1.6644492 1.6951878 1.7344946 1.7609378 1.7945676 1.8014471 1.8299728 1.8826533 1.8989071 1.9252406 1.9317682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1976.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1186.844 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.40741 0.50000 469 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3445891 -3.3436013 -3.3419619 -3.3409832 -3.3346870 -3.3344790 -1.9696569 -1.9695850 -1.9692090 -1.9691905 -1.9690644 -1.9690609 -1.9688959 -1.9688856 -1.9679997 -1.9679518 -1.7207255 -1.7166527 -0.8072084 -0.7931567 -0.5490971 -0.5353556 -0.5281778 -0.5191205 -0.4340829 -0.4070423 -0.1982837 -0.1742863 0.2399803 0.2500605 0.3260217 0.3288810 0.3331626 0.3393665 0.3583267 0.3757552 0.3764163 0.3916256 0.3935059 0.4246322 0.4389918 0.4582864 0.4902043 0.4926062 0.5034237 0.5045184 0.6001836 0.6051431 0.6418493 0.6586746 0.8147895 0.8251939 0.8362306 0.8403446 0.8466366 0.8492927 0.8541310 0.8569667 0.8615660 0.8655628 0.8683975 0.8705855 0.8725470 0.8848911 0.8968245 0.9142460 0.9479342 0.9592368 0.9752458 1.0003444 1.0396536 1.0521865 1.0569022 1.0782936 1.0908569 1.1087183 1.1795087 1.2294525 1.2417017 1.2786396 1.3163438 1.3954701 1.4217498 1.4974826 1.5171080 1.5567842 1.6258801 1.6397329 1.6579149 1.6885388 1.7282037 1.7641952 1.7839917 1.8001877 1.8306225 1.8840558 1.9022376 1.9144698 1.9261988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1966.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2228.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1005.517 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.44444 0.00000 470 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444318 -3.3438340 -3.3417343 -3.3411413 -3.3346462 -3.3345185 -1.9696474 -1.9695916 -1.9692087 -1.9692034 -1.9690966 -1.9690620 -1.9689033 -1.9688992 -1.9679878 -1.9679795 -1.7197143 -1.7172448 -0.8062407 -0.7978855 -0.5455655 -0.5372656 -0.5277144 -0.5215742 -0.4275827 -0.4111748 -0.1928778 -0.1771126 0.2522905 0.2538700 0.3095965 0.3098721 0.3370654 0.3417133 0.3668659 0.3671361 0.3932322 0.3979359 0.3984105 0.4138676 0.4437424 0.4530403 0.4885170 0.4910870 0.5001212 0.5019368 0.6027826 0.6052333 0.6447327 0.6523987 0.8113973 0.8171864 0.8387159 0.8395244 0.8434196 0.8458998 0.8533948 0.8552010 0.8611939 0.8638302 0.8706151 0.8716738 0.8774815 0.8832165 0.8934905 0.8956474 0.9423207 0.9456321 0.9796309 0.9857572 1.0498667 1.0617977 1.0632468 1.0895480 1.1379818 1.1575892 1.2290132 1.2467731 1.2493728 1.2703387 1.3118338 1.3331348 1.4057432 1.4070828 1.4964595 1.5531383 1.5724872 1.6171381 1.6786179 1.6939749 1.7073476 1.7595281 1.8296059 1.8551072 1.8902595 1.9064080 1.9404700 1.9798539 1.9925396 1.9988551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1013.134 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.44444 0.08333 471 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444321 -3.3438339 -3.3417339 -3.3411412 -3.3346455 -3.3345194 -1.9696441 -1.9695973 -1.9692137 -1.9692016 -1.9690892 -1.9690693 -1.9689014 -1.9688944 -1.9679891 -1.9679811 -1.7197144 -1.7172447 -0.8062413 -0.7978871 -0.5455877 -0.5372578 -0.5276934 -0.5215564 -0.4276021 -0.4111958 -0.1928093 -0.1771167 0.2503762 0.2536328 0.3102327 0.3121736 0.3369847 0.3420104 0.3668552 0.3671640 0.3931291 0.3962810 0.3989864 0.4141005 0.4437096 0.4530996 0.4886265 0.4911665 0.5001059 0.5019103 0.6024686 0.6050062 0.6444854 0.6526072 0.8115544 0.8178826 0.8384680 0.8393970 0.8442833 0.8463737 0.8533854 0.8548791 0.8612006 0.8637524 0.8704561 0.8717898 0.8771117 0.8831107 0.8932670 0.8970411 0.9430526 0.9463483 0.9800453 0.9856868 1.0492865 1.0611383 1.0631717 1.0888675 1.1348203 1.1533058 1.2292089 1.2357791 1.2497101 1.2703784 1.3201746 1.3397944 1.4012420 1.4164656 1.4984126 1.5554981 1.5751706 1.6166073 1.6784436 1.6943795 1.7059907 1.7594172 1.8294670 1.8543454 1.8744286 1.9004051 1.9417972 1.9807728 1.9904153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2146.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1059.346 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.44444 0.16667 472 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444322 -3.3438338 -3.3417338 -3.3411416 -3.3346456 -3.3345192 -1.9696477 -1.9696034 -1.9692061 -1.9692010 -1.9690832 -1.9690723 -1.9689020 -1.9688980 -1.9679946 -1.9679759 -1.7197144 -1.7172450 -0.8062441 -0.7978898 -0.5456480 -0.5372376 -0.5276333 -0.5215097 -0.4276554 -0.4112518 -0.1926209 -0.1771289 0.2467414 0.2517778 0.3135099 0.3166945 0.3367976 0.3426111 0.3669378 0.3673247 0.3927396 0.3934853 0.3987704 0.4147286 0.4436189 0.4532654 0.4889504 0.4913633 0.5000656 0.5018259 0.6016310 0.6043750 0.6439136 0.6530073 0.8121501 0.8195581 0.8380739 0.8392365 0.8458099 0.8477330 0.8532897 0.8541247 0.8611487 0.8637379 0.8699480 0.8720109 0.8762868 0.8829537 0.8935225 0.9000300 0.9440798 0.9489926 0.9811986 0.9853342 1.0469663 1.0599125 1.0630147 1.0872314 1.1261239 1.1414803 1.2190750 1.2335694 1.2443569 1.2695716 1.3302697 1.3587390 1.4013224 1.4317395 1.5047690 1.5624439 1.5828431 1.6151579 1.6772572 1.6947446 1.7032286 1.7580908 1.8294461 1.8446183 1.8557489 1.8790255 1.9357854 1.9729432 1.9957579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 823.351 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.44444 0.25000 473 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444323 -3.3438339 -3.3417334 -3.3411412 -3.3346448 -3.3345191 -1.9696437 -1.9696033 -1.9692059 -1.9691919 -1.9690740 -1.9690603 -1.9689006 -1.9688935 -1.9679759 -1.9679685 -1.7197141 -1.7172452 -0.8062467 -0.7978919 -0.5457285 -0.5372109 -0.5275505 -0.5214460 -0.4277264 -0.4113278 -0.1923604 -0.1771479 0.2429349 0.2488298 0.3183424 0.3222902 0.3364964 0.3428791 0.3671152 0.3681060 0.3895849 0.3924733 0.3978135 0.4155494 0.4434958 0.4534923 0.4894375 0.4916017 0.5000264 0.5016990 0.6005755 0.6034850 0.6433177 0.6532573 0.8136126 0.8213766 0.8377648 0.8392281 0.8476790 0.8495859 0.8525647 0.8543639 0.8614253 0.8641099 0.8696190 0.8719092 0.8756480 0.8833169 0.8947569 0.9041492 0.9446533 0.9531153 0.9813385 0.9857791 1.0434081 1.0586719 1.0630114 1.0854782 1.1138399 1.1258908 1.2084853 1.2362307 1.2387261 1.2685775 1.3340446 1.3745233 1.4128099 1.4494810 1.5169370 1.5733028 1.5943284 1.6135966 1.6731810 1.6925866 1.7027855 1.7534148 1.8219832 1.8305459 1.8362587 1.8671716 1.9252829 1.9600875 1.9987215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2154.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1334.716 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.44444 0.33333 474 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444325 -3.3438337 -3.3417332 -3.3411411 -3.3346448 -3.3345193 -1.9696392 -1.9695997 -1.9692103 -1.9691926 -1.9690606 -1.9690574 -1.9688999 -1.9688928 -1.9679815 -1.9679667 -1.7197140 -1.7172454 -0.8062501 -0.7978948 -0.5458072 -0.5371863 -0.5274666 -0.5213830 -0.4277983 -0.4114036 -0.1920970 -0.1771701 0.2397899 0.2458856 0.3234358 0.3280235 0.3359095 0.3422764 0.3674163 0.3698364 0.3854006 0.3918620 0.3965441 0.4163302 0.4433733 0.4537182 0.4899965 0.4917700 0.5000054 0.5015402 0.5996135 0.6025651 0.6428638 0.6532357 0.8157550 0.8230370 0.8372061 0.8389156 0.8485906 0.8509657 0.8521493 0.8552838 0.8617280 0.8642739 0.8691748 0.8715317 0.8749006 0.8834993 0.8971525 0.9086036 0.9453629 0.9565187 0.9788099 0.9877644 1.0415932 1.0565964 1.0630858 1.0835398 1.1005100 1.1121475 1.2017701 1.2343630 1.2387883 1.2677950 1.3344307 1.3784932 1.4327170 1.4672471 1.5333174 1.5849516 1.6075735 1.6150940 1.6657615 1.6886050 1.7029687 1.7449010 1.8004668 1.8094172 1.8337695 1.8676401 1.9179253 1.9498471 1.9670791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1051.865 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.44444 0.41667 475 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444323 -3.3438344 -3.3417332 -3.3411413 -3.3346455 -3.3345191 -1.9696407 -1.9695971 -1.9692042 -1.9691971 -1.9690688 -1.9690667 -1.9689006 -1.9688920 -1.9679830 -1.9679624 -1.7197138 -1.7172457 -0.8062536 -0.7978976 -0.5458639 -0.5371701 -0.5274043 -0.5213377 -0.4278519 -0.4114599 -0.1919018 -0.1771888 0.2377661 0.2437842 0.3279847 0.3326907 0.3348470 0.3408258 0.3678717 0.3721424 0.3814253 0.3911542 0.3955432 0.4168850 0.4432819 0.4538837 0.4904912 0.4918075 0.5000118 0.5013978 0.5989731 0.6018664 0.6425995 0.6530727 0.8176261 0.8240074 0.8365488 0.8388768 0.8489063 0.8499854 0.8535860 0.8561700 0.8619468 0.8642863 0.8686381 0.8712807 0.8744201 0.8834456 0.8998575 0.9119536 0.9470184 0.9569876 0.9762109 0.9891733 1.0431808 1.0545247 1.0620295 1.0809191 1.0894232 1.1046168 1.1980793 1.2319811 1.2402548 1.2673135 1.3337737 1.3788102 1.4452907 1.4851981 1.5457649 1.5907528 1.6214739 1.6248786 1.6584873 1.6801019 1.7007042 1.7382621 1.7792407 1.7929121 1.8391530 1.8709461 1.9147212 1.9359043 1.9473661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1425.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 830.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.18519 0.44444 0.50000 476 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444323 -3.3438343 -3.3417333 -3.3411411 -3.3346452 -3.3345194 -1.9696410 -1.9695997 -1.9692113 -1.9691899 -1.9690708 -1.9690660 -1.9688987 -1.9688986 -1.9679941 -1.9679611 -1.7197138 -1.7172458 -0.8062553 -0.7978985 -0.5458846 -0.5371647 -0.5273813 -0.5213210 -0.4278713 -0.4114802 -0.1918298 -0.1771960 0.2370719 0.2430282 0.3308703 0.3326535 0.3356182 0.3396136 0.3681374 0.3736208 0.3793266 0.3907843 0.3951892 0.4170822 0.4432492 0.4539440 0.4907085 0.4917852 0.5000190 0.5013395 0.5987546 0.6016024 0.6425128 0.6529869 0.8184822 0.8242171 0.8363583 0.8387017 0.8489412 0.8495391 0.8541490 0.8566044 0.8621707 0.8643783 0.8684889 0.8710491 0.8742532 0.8835580 0.9009659 0.9131479 0.9485575 0.9556240 0.9755247 0.9895075 1.0455234 1.0530742 1.0609883 1.0796322 1.0848616 1.1026722 1.1968961 1.2312350 1.2407492 1.2671429 1.3334110 1.3787335 1.4488303 1.4940648 1.5490299 1.5916843 1.6264177 1.6386692 1.6538889 1.6706937 1.6990747 1.7375743 1.7686445 1.7879746 1.8424137 1.8727542 1.9148753 1.9249140 1.9438228 1.9966232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1022.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.48148 0.00000 477 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442523 -3.3440522 -3.3415186 -3.3413208 -3.3346039 -3.3345603 -1.9696258 -1.9695975 -1.9692112 -1.9692076 -1.9690817 -1.9690787 -1.9689016 -1.9688872 -1.9679879 -1.9679803 -1.7187854 -1.7179583 -0.8044154 -0.8016446 -0.5424916 -0.5396403 -0.5260619 -0.5239052 -0.4216950 -0.4161988 -0.1867712 -0.1814622 0.2509947 0.2516012 0.3096888 0.3098619 0.3392936 0.3407218 0.3702915 0.3710779 0.3960927 0.3977516 0.4006306 0.4069220 0.4466371 0.4495807 0.4893367 0.4902984 0.4984318 0.4993522 0.6032878 0.6040380 0.6468080 0.6493872 0.8124997 0.8144778 0.8387338 0.8388596 0.8447616 0.8454863 0.8538744 0.8549410 0.8618269 0.8627151 0.8711227 0.8714791 0.8799070 0.8817680 0.8933942 0.8947686 0.9428154 0.9436439 0.9793031 0.9819019 1.0550636 1.0594611 1.0726914 1.0819933 1.1431854 1.1501725 1.2411573 1.2476670 1.2525237 1.2592520 1.3246783 1.3341775 1.3986375 1.4004322 1.5293012 1.5546043 1.5811584 1.6251970 1.6575135 1.6897890 1.7035932 1.7251671 1.8391738 1.8468041 1.8962688 1.9020813 1.9665637 1.9792401 1.9948036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1041.667 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.18519 0.48148 0.08333 478 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442523 -3.3440519 -3.3415189 -3.3413203 -3.3346031 -3.3345611 -1.9696271 -1.9696031 -1.9692150 -1.9692062 -1.9690852 -1.9690707 -1.9688961 -1.9688919 -1.9679852 -1.9679786 -1.7187856 -1.7179582 -0.8044164 -0.8016447 -0.5425064 -0.5396462 -0.5260385 -0.5238835 -0.4217156 -0.4162197 -0.1867229 -0.1814389 0.2495606 0.2506927 0.3110552 0.3117574 0.3393270 0.3408912 0.3702294 0.3710413 0.3958250 0.3971356 0.4005233 0.4069478 0.4466580 0.4496312 0.4894588 0.4904217 0.4983969 0.4993174 0.6029268 0.6037136 0.6466431 0.6493861 0.8129896 0.8150696 0.8386370 0.8388705 0.8454901 0.8461232 0.8537381 0.8546069 0.8618973 0.8626913 0.8709319 0.8713709 0.8795483 0.8817694 0.8938380 0.8953714 0.9435643 0.9443620 0.9795323 0.9819646 1.0548457 1.0594294 1.0717144 1.0810109 1.1396279 1.1462044 1.2406304 1.2448666 1.2469318 1.2582061 1.3318154 1.3406715 1.3994064 1.4060980 1.5317334 1.5569587 1.5831050 1.6258681 1.6567872 1.6887132 1.7036104 1.7248557 1.8386066 1.8463603 1.8821260 1.8919972 1.9674539 1.9825868 1.9957250 1.9987113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1047.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 819.937 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.48148 0.16667 479 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442524 -3.3440521 -3.3415188 -3.3413206 -3.3346034 -3.3345609 -1.9696272 -1.9696058 -1.9692086 -1.9692043 -1.9690789 -1.9690762 -1.9689022 -1.9688925 -1.9679893 -1.9679728 -1.7187856 -1.7179584 -0.8044188 -0.8016473 -0.5425466 -0.5396621 -0.5259727 -0.5238241 -0.4217718 -0.4162767 -0.1865906 -0.1813758 0.2463232 0.2480280 0.3151162 0.3162420 0.3394088 0.3412649 0.3701206 0.3709752 0.3948267 0.3956038 0.4001734 0.4070384 0.4467150 0.4497720 0.4898150 0.4907569 0.4983038 0.4992111 0.6019614 0.6028393 0.6462267 0.6493117 0.8142686 0.8168315 0.8382194 0.8385419 0.8472301 0.8477021 0.8534399 0.8539043 0.8618514 0.8626857 0.8704332 0.8712259 0.8792130 0.8815454 0.8950950 0.8974544 0.9450290 0.9465981 0.9802963 0.9819599 1.0535109 1.0587470 1.0699226 1.0789242 1.1298421 1.1353782 1.2320798 1.2397718 1.2438115 1.2567804 1.3422150 1.3532920 1.4079900 1.4203138 1.5386124 1.5639428 1.5890251 1.6278513 1.6547443 1.6856526 1.7030568 1.7229606 1.8372663 1.8441994 1.8569193 1.8681387 1.9563363 1.9711925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 942.792 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.517 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.18519 0.48148 0.25000 480 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442526 -3.3440520 -3.3415189 -3.3413200 -3.3346027 -3.3345609 -1.9696200 -1.9696021 -1.9692055 -1.9692045 -1.9690728 -1.9690600 -1.9689017 -1.9689008 -1.9679723 -1.9679701 -1.7187855 -1.7179584 -0.8044229 -0.8016505 -0.5426003 -0.5396837 -0.5258821 -0.5237432 -0.4218481 -0.4163540 -0.1864086 -0.1812902 0.2426090 0.2445831 0.3206114 0.3219867 0.3394138 0.3415141 0.3701720 0.3710085 0.3925644 0.3939754 0.3996997 0.4071895 0.4467956 0.4499650 0.4903353 0.4912153 0.4981763 0.4990508 0.6006953 0.6016498 0.6457157 0.6490903 0.8163996 0.8190434 0.8378433 0.8383062 0.8492717 0.8498901 0.8528488 0.8535032 0.8620718 0.8629211 0.8701018 0.8709053 0.8788048 0.8815572 0.8975624 0.9009217 0.9464894 0.9495353 0.9810498 0.9820349 1.0504799 1.0564710 1.0693452 1.0774187 1.1163691 1.1209139 1.2231052 1.2332134 1.2449870 1.2563550 1.3472256 1.3607611 1.4272739 1.4410288 1.5496847 1.5751540 1.5990348 1.6311559 1.6517005 1.6808633 1.7001335 1.7175051 1.8270241 1.8307601 1.8397886 1.8527749 1.9451320 1.9596578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1116.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.18519 0.48148 0.33333 481 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442525 -3.3440520 -3.3415184 -3.3413204 -3.3346026 -3.3345608 -1.9696187 -1.9695981 -1.9692059 -1.9691932 -1.9690632 -1.9690627 -1.9689072 -1.9688983 -1.9679806 -1.9679690 -1.7187855 -1.7179585 -0.8044267 -0.8016543 -0.5426532 -0.5397050 -0.5257917 -0.5236629 -0.4219248 -0.4164318 -0.1862255 -0.1812055 0.2393856 0.2414131 0.3262348 0.3278222 0.3390769 0.3412200 0.3705356 0.3713166 0.3897450 0.3921372 0.3992926 0.4073574 0.4468760 0.4501626 0.4909201 0.4916495 0.4980541 0.4988439 0.5994815 0.6004626 0.6452389 0.6487558 0.8187246 0.8211016 0.8373099 0.8379509 0.8501620 0.8514657 0.8526188 0.8542373 0.8623813 0.8631745 0.8695083 0.8704034 0.8785996 0.8814833 0.9009750 0.9050600 0.9478304 0.9518511 0.9801964 0.9826717 1.0478042 1.0535050 1.0694613 1.0766977 1.1025577 1.1071798 1.2171706 1.2284706 1.2460793 1.2563440 1.3483076 1.3626348 1.4496693 1.4623302 1.5643382 1.5899620 1.6120821 1.6353043 1.6480869 1.6747901 1.6924450 1.7088342 1.8016444 1.8048372 1.8422631 1.8540284 1.9379288 1.9510981 1.9840220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.18519 0.48148 0.41667 482 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3442525 -3.3440525 -3.3415187 -3.3413205 -3.3346031 -3.3345608 -1.9696321 -1.9696071 -1.9692075 -1.9692029 -1.9690724 -1.9690650 -1.9689085 -1.9688988 -1.9679813 -1.9679740 -1.7187855 -1.7179588 -0.8044300 -0.8016576 -0.5426914 -0.5397211 -0.5257258 -0.5236050 -0.4219825 -0.4164896 -0.1860906 -0.1811448 0.2372488 0.2392408 0.3310877 0.3327007 0.3380904 0.3400703 0.3710439 0.3719290 0.3873010 0.3904455 0.3990400 0.4074787 0.4469361 0.4503048 0.4914210 0.4919146 0.4979754 0.4986533 0.5986234 0.5995899 0.6449031 0.6484478 0.8205086 0.8225255 0.8367993 0.8375975 0.8499826 0.8505976 0.8540889 0.8553119 0.8625395 0.8632767 0.8689469 0.8699550 0.8778582 0.8812216 0.9043071 0.9086838 0.9490038 0.9526157 0.9785319 0.9825088 1.0479047 1.0520280 1.0683323 1.0752281 1.0922052 1.0982682 1.2138166 1.2257146 1.2467880 1.2563885 1.3479990 1.3625872 1.4653473 1.4787216 1.5793825 1.6061330 1.6247549 1.6388446 1.6457859 1.6667452 1.6800211 1.7019868 1.7795646 1.7848886 1.8484451 1.8590162 1.9323314 1.9405104 1.9646991 1.9814329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1328.069 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.18519 0.48148 0.50000 483 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3442526 -3.3440526 -3.3415183 -3.3413208 -3.3346035 -3.3345610 -1.9696352 -1.9696079 -1.9692023 -1.9691975 -1.9690765 -1.9690682 -1.9689046 -1.9688979 -1.9679855 -1.9679760 -1.7187856 -1.7179588 -0.8044302 -0.8016584 -0.5427052 -0.5397264 -0.5257022 -0.5235839 -0.4220033 -0.4165106 -0.1860412 -0.1811227 0.2365054 0.2384732 0.3340419 0.3346237 0.3372778 0.3387192 0.3712977 0.3722947 0.3862856 0.3897249 0.3989570 0.4075274 0.4469585 0.4503602 0.4916486 0.4919758 0.4979597 0.4985688 0.5983131 0.5992658 0.6447802 0.6483205 0.8211595 0.8229796 0.8366181 0.8375689 0.8498558 0.8503238 0.8546873 0.8557590 0.8627009 0.8633509 0.8687569 0.8697946 0.8778442 0.8811519 0.9057581 0.9101568 0.9497955 0.9523449 0.9777100 0.9821453 1.0492741 1.0517097 1.0669513 1.0738548 1.0886088 1.0955646 1.2127617 1.2248061 1.2470206 1.2564317 1.3477506 1.3624215 1.4705833 1.4851308 1.5866480 1.6141259 1.6304250 1.6408179 1.6517288 1.6532836 1.6747504 1.6997281 1.7703838 1.7772170 1.8521530 1.8619316 1.9292118 1.9335985 1.9600962 1.9751158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 989.242 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.035 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.00000 484 MATRIX SIZE 1003 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3450121 -3.3429461 -3.3425960 -3.3405459 -3.3348426 -3.3343319 -1.9697314 -1.9696288 -1.9691808 -1.9691504 -1.9691230 -1.9690345 -1.9689239 -1.9688704 -1.9679991 -1.9679791 -1.7252192 -1.7153035 -0.8049598 -0.7652623 -0.5598350 -0.5338049 -0.5236147 -0.5127044 -0.4628502 -0.3970703 -0.2271306 -0.1691294 0.2715268 0.2837160 0.2921896 0.3121424 0.3195819 0.3198722 0.3566693 0.3573014 0.3699468 0.3924530 0.4057510 0.4184126 0.4314769 0.4847547 0.4915953 0.5065135 0.5113515 0.5230881 0.5978227 0.6294075 0.6506381 0.6720715 0.8181072 0.8201224 0.8341246 0.8408919 0.8471270 0.8479973 0.8552866 0.8556335 0.8625329 0.8635629 0.8684578 0.8709666 0.8726256 0.8819557 0.8831022 0.9174300 0.9430632 0.9864443 0.9959443 1.0122211 1.0136537 1.0362160 1.0414183 1.0708105 1.1304339 1.1534746 1.1826966 1.2100429 1.2246765 1.2713699 1.2811823 1.3268095 1.3580020 1.3951022 1.4604669 1.4971933 1.6203783 1.6509520 1.6529933 1.6817060 1.7479117 1.7618224 1.7715367 1.8112187 1.9157328 1.9223665 1.9346183 1.9397178 1.9788345 1.9973747 1.9980518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 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) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.08333 485 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450119 -3.3429460 -3.3425963 -3.3405458 -3.3348422 -3.3343315 -1.9697279 -1.9696256 -1.9691613 -1.9691503 -1.9691184 -1.9690433 -1.9689074 -1.9688760 -1.9679814 -1.9679797 -1.7252190 -1.7153036 -0.8049587 -0.7652612 -0.5598902 -0.5337271 -0.5236169 -0.5127206 -0.4628465 -0.3970685 -0.2270745 -0.1691974 0.2710374 0.2842713 0.2925718 0.3121990 0.3183659 0.3202419 0.3511936 0.3624351 0.3708412 0.3926291 0.4052686 0.4184014 0.4313668 0.4847662 0.4918884 0.5065085 0.5113345 0.5230796 0.5978299 0.6292825 0.6509550 0.6730270 0.8170015 0.8206435 0.8345169 0.8414655 0.8471010 0.8480535 0.8553311 0.8555609 0.8620919 0.8634714 0.8692327 0.8711228 0.8720907 0.8820315 0.8830820 0.9165354 0.9453300 0.9872653 0.9933748 1.0063460 1.0178849 1.0351200 1.0452701 1.0716686 1.1266933 1.1578229 1.1688123 1.2052461 1.2339950 1.2697062 1.2904540 1.3264723 1.3577410 1.3897758 1.4721524 1.4977362 1.6160700 1.6483270 1.6593636 1.6844700 1.7446503 1.7634478 1.7708398 1.8133581 1.9018162 1.9140769 1.9267144 1.9519692 1.9753441 1.9957011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1042.922 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.16667 486 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450122 -3.3429459 -3.3425967 -3.3405460 -3.3348426 -3.3343323 -1.9697336 -1.9696281 -1.9691879 -1.9691430 -1.9691074 -1.9690492 -1.9689105 -1.9688758 -1.9680023 -1.9679782 -1.7252188 -1.7153043 -0.8049590 -0.7652609 -0.5600406 -0.5335169 -0.5236275 -0.5127694 -0.4628377 -0.3970646 -0.2269213 -0.1693843 0.2699186 0.2855771 0.2936573 0.3123833 0.3155650 0.3208534 0.3453136 0.3673114 0.3732017 0.3930493 0.4039248 0.4183729 0.4310586 0.4847842 0.4927047 0.5064867 0.5112903 0.5230214 0.5978433 0.6289313 0.6518756 0.6756843 0.8138206 0.8218821 0.8352918 0.8425855 0.8453072 0.8480881 0.8552590 0.8555433 0.8607858 0.8629313 0.8705898 0.8712564 0.8715374 0.8819444 0.8825378 0.9150155 0.9495688 0.9876121 0.9894022 0.9981951 1.0239958 1.0321375 1.0529683 1.0736107 1.1194526 1.1440019 1.1668011 1.1950747 1.2446080 1.2649836 1.3135151 1.3254942 1.3581798 1.3813132 1.4977064 1.4982975 1.6104585 1.6428545 1.6705351 1.6908294 1.7377566 1.7674692 1.7676108 1.8173257 1.8853428 1.8867624 1.9236937 1.9564476 1.9661518 1.9967718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 966.184 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.22222 0.25000 487 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450115 -3.3429453 -3.3425963 -3.3405458 -3.3348431 -3.3343317 -1.9697248 -1.9696184 -1.9691732 -1.9691477 -1.9691039 -1.9690475 -1.9689052 -1.9688757 -1.9680021 -1.9679915 -1.7252180 -1.7153051 -0.8049586 -0.7652562 -0.5602424 -0.5332311 -0.5236404 -0.5128363 -0.4628234 -0.3970582 -0.2267097 -0.1696412 0.2687389 0.2870739 0.2952680 0.3119052 0.3127379 0.3217592 0.3396309 0.3714209 0.3763639 0.3934479 0.4020475 0.4183399 0.4306299 0.4848217 0.4938711 0.5064595 0.5112345 0.5228707 0.5978692 0.6284609 0.6532652 0.6794272 0.8098545 0.8243375 0.8357660 0.8434334 0.8436017 0.8491356 0.8552638 0.8554396 0.8599486 0.8618373 0.8692991 0.8724469 0.8737020 0.8821068 0.8823347 0.9147794 0.9511929 0.9825069 0.9921390 0.9931203 1.0280362 1.0308801 1.0609279 1.0760128 1.1124391 1.1190638 1.1769662 1.1830563 1.2507893 1.2581128 1.3241025 1.3352341 1.3665866 1.3759964 1.4980181 1.5253654 1.6105129 1.6398848 1.6783375 1.6971084 1.7329544 1.7602392 1.7726006 1.8162855 1.8595758 1.8785312 1.9175004 1.9441088 1.9528730 1.9998643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1310.095 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.22222 0.33333 488 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450116 -3.3429449 -3.3425966 -3.3405460 -3.3348427 -3.3343330 -1.9697278 -1.9696207 -1.9691852 -1.9691536 -1.9691075 -1.9690483 -1.9689097 -1.9688872 -1.9680174 -1.9679940 -1.7252173 -1.7153060 -0.8049570 -0.7652563 -0.5604409 -0.5329473 -0.5236547 -0.5129058 -0.4628116 -0.3970533 -0.2264961 -0.1699008 0.2678239 0.2884412 0.2970495 0.3082689 0.3132943 0.3227777 0.3345507 0.3745544 0.3796320 0.3934434 0.4001995 0.4183051 0.4301819 0.4848518 0.4950989 0.5064249 0.5111825 0.5226238 0.5978946 0.6279885 0.6547949 0.6833251 0.8059347 0.8270476 0.8350803 0.8409458 0.8445270 0.8501994 0.8552236 0.8552545 0.8587575 0.8602343 0.8684470 0.8738731 0.8760850 0.8815850 0.8816405 0.9153922 0.9478838 0.9809039 0.9891764 0.9974413 1.0232128 1.0385164 1.0675802 1.0779216 1.0967172 1.1068227 1.1719805 1.1869939 1.2502112 1.2540974 1.3226337 1.3409540 1.3736293 1.3912677 1.4964060 1.5439322 1.6168632 1.6474120 1.6788995 1.6988712 1.7353033 1.7501835 1.7768926 1.8016736 1.8384650 1.8844853 1.9083338 1.9284492 1.9439357 1.9895403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2089.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.22222 0.41667 489 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450116 -3.3429451 -3.3425955 -3.3405454 -3.3348423 -3.3343332 -1.9697278 -1.9696204 -1.9691835 -1.9691465 -1.9691027 -1.9690556 -1.9689014 -1.9688850 -1.9680146 -1.9679823 -1.7252166 -1.7153067 -0.8049551 -0.7652560 -0.5605839 -0.5327400 -0.5236642 -0.5129570 -0.4628028 -0.3970496 -0.2263382 -0.1700922 0.2672818 0.2894800 0.2984854 0.3055202 0.3139881 0.3235959 0.3307476 0.3765266 0.3823310 0.3928161 0.3990261 0.4182909 0.4298522 0.4848768 0.4960572 0.5064035 0.5111419 0.5223763 0.5979114 0.6276430 0.6560169 0.6862973 0.8032114 0.8296191 0.8341145 0.8383888 0.8455600 0.8516330 0.8555489 0.8559109 0.8575495 0.8588405 0.8683700 0.8760017 0.8778707 0.8807789 0.8808930 0.9162844 0.9437338 0.9802788 0.9892528 1.0021875 1.0182963 1.0473952 1.0708225 1.0790486 1.0794529 1.1033491 1.1641513 1.1952434 1.2431404 1.2557242 1.3215129 1.3408735 1.3735049 1.4152341 1.4945376 1.5482720 1.6268600 1.6682158 1.6729789 1.6984977 1.7344540 1.7464001 1.7780446 1.7803056 1.8231174 1.8990197 1.9043121 1.9172468 1.9392624 1.9691610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.22222 0.50000 490 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3450111 -3.3429447 -3.3425953 -3.3405456 -3.3348424 -3.3343322 -1.9697268 -1.9696186 -1.9691909 -1.9691398 -1.9690770 -1.9690456 -1.9688974 -1.9688783 -1.9680128 -1.9679824 -1.7252164 -1.7153071 -0.8049547 -0.7652554 -0.5606360 -0.5326640 -0.5236679 -0.5129754 -0.4627996 -0.3970480 -0.2262801 -0.1701624 0.2671083 0.2898977 0.2990460 0.3044680 0.3143597 0.3239110 0.3292586 0.3772058 0.3834878 0.3923064 0.3986807 0.4182847 0.4297233 0.4848896 0.4964207 0.5063963 0.5111240 0.5222675 0.5979240 0.6275195 0.6564932 0.6874258 0.8021072 0.8310672 0.8336842 0.8369663 0.8462017 0.8525476 0.8559576 0.8562570 0.8570024 0.8582402 0.8685292 0.8772915 0.8791166 0.8800252 0.8800560 0.9165704 0.9422461 0.9799034 0.9897961 1.0048539 1.0156622 1.0550515 1.0647007 1.0761207 1.0794378 1.1022008 1.1612962 1.1987529 1.2400024 1.2562320 1.3210933 1.3405449 1.3736867 1.4251964 1.4937432 1.5473114 1.6326989 1.6683179 1.6816606 1.7039367 1.7228384 1.7491551 1.7667771 1.7817806 1.8164022 1.9039560 1.9065424 1.9169800 1.9375100 1.9554427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.25926 0.00000 491 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450251 -3.3428595 -3.3426881 -3.3405385 -3.3348144 -3.3343571 -1.9697067 -1.9696095 -1.9691726 -1.9691600 -1.9691167 -1.9690329 -1.9689079 -1.9688727 -1.9679925 -1.9679733 -1.7242502 -1.7153505 -0.8064624 -0.7722169 -0.5598140 -0.5351293 -0.5253154 -0.5134495 -0.4543510 -0.3959765 -0.2218502 -0.1687581 0.2685126 0.2810486 0.2915790 0.3149690 0.3176553 0.3254018 0.3548490 0.3591893 0.3734771 0.3943172 0.4060757 0.4212791 0.4330234 0.4798829 0.4875291 0.5037694 0.5109633 0.5192938 0.5982865 0.6194316 0.6433324 0.6663059 0.8166560 0.8253156 0.8323442 0.8399711 0.8470638 0.8480886 0.8556117 0.8569765 0.8606644 0.8662171 0.8689634 0.8701811 0.8736121 0.8822090 0.8846551 0.9128003 0.9401537 0.9840710 0.9976076 1.0183256 1.0199098 1.0408575 1.0436208 1.0763430 1.1374368 1.1569323 1.1997260 1.2131938 1.2272869 1.2733951 1.2780647 1.3321417 1.3534520 1.3977910 1.4610139 1.5009322 1.6189507 1.6353462 1.6757981 1.7060561 1.7365599 1.7729494 1.7906446 1.8327956 1.8930764 1.9104485 1.9300674 1.9324240 1.9796326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 992.043 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.25926 0.08333 492 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450248 -3.3428598 -3.3426876 -3.3405389 -3.3348142 -3.3343575 -1.9697070 -1.9696145 -1.9691846 -1.9691617 -1.9691178 -1.9690397 -1.9689092 -1.9688722 -1.9679892 -1.9679791 -1.7242502 -1.7153506 -0.8064624 -0.7722175 -0.5598662 -0.5350573 -0.5253200 -0.5134599 -0.4543474 -0.3959836 -0.2217803 -0.1688321 0.2674063 0.2821688 0.2922010 0.3142661 0.3174312 0.3255147 0.3507017 0.3631157 0.3742171 0.3945026 0.4054480 0.4212916 0.4328949 0.4799328 0.4877317 0.5037591 0.5109409 0.5192472 0.5982923 0.6194012 0.6436157 0.6671492 0.8155569 0.8252460 0.8327889 0.8406030 0.8469184 0.8477059 0.8555470 0.8568074 0.8604649 0.8651167 0.8700249 0.8702798 0.8731534 0.8819688 0.8844770 0.9122041 0.9427079 0.9841358 0.9951550 1.0134985 1.0235381 1.0422334 1.0442213 1.0776377 1.1333559 1.1594834 1.1825400 1.2114715 1.2342289 1.2734260 1.2902691 1.3318246 1.3530891 1.3929670 1.4721518 1.5007349 1.6148323 1.6400707 1.6760729 1.7068027 1.7347875 1.7743737 1.7881772 1.8343999 1.8910835 1.8961456 1.9215688 1.9457872 1.9780308 1.9956381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1194.008 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.25926 0.16667 493 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450250 -3.3428597 -3.3426872 -3.3405389 -3.3348145 -3.3343575 -1.9697032 -1.9696092 -1.9691926 -1.9691481 -1.9691060 -1.9690477 -1.9689067 -1.9688719 -1.9679963 -1.9679735 -1.7242498 -1.7153511 -0.8064626 -0.7722160 -0.5600080 -0.5348607 -0.5253316 -0.5134906 -0.4543388 -0.3960006 -0.2215882 -0.1690353 0.2650994 0.2845466 0.2938589 0.3121423 0.3172197 0.3258426 0.3449258 0.3682394 0.3761850 0.3949236 0.4037159 0.4213238 0.4325418 0.4800648 0.4883127 0.5037391 0.5108903 0.5191019 0.5983107 0.6193211 0.6444322 0.6694608 0.8126342 0.8260176 0.8337808 0.8419967 0.8465276 0.8473331 0.8559038 0.8565101 0.8601796 0.8636424 0.8702473 0.8719149 0.8727661 0.8813247 0.8844381 0.9115621 0.9481365 0.9834076 0.9905348 1.0075597 1.0286733 1.0396940 1.0502531 1.0809464 1.1254301 1.1486007 1.1723153 1.2027698 1.2421577 1.2695704 1.3200072 1.3309794 1.3529993 1.3853737 1.4943364 1.5026765 1.6107929 1.6452939 1.6774721 1.7096328 1.7306131 1.7760760 1.7828918 1.8354633 1.8788311 1.8842570 1.9091709 1.9525679 1.9751843 1.9938304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.25926 0.25000 494 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450245 -3.3428598 -3.3426868 -3.3405387 -3.3348152 -3.3343570 -1.9697018 -1.9696087 -1.9691858 -1.9691561 -1.9691000 -1.9690486 -1.9689005 -1.9688701 -1.9679936 -1.9679828 -1.7242491 -1.7153520 -0.8064637 -0.7722136 -0.5601989 -0.5345951 -0.5253467 -0.5135328 -0.4543256 -0.3960256 -0.2213228 -0.1693157 0.2628094 0.2871006 0.2959261 0.3093207 0.3172476 0.3264247 0.3392569 0.3728291 0.3788789 0.3952107 0.4013452 0.4213751 0.4320458 0.4802260 0.4891670 0.5037054 0.5108280 0.5188440 0.5983390 0.6192083 0.6456588 0.6726186 0.8090360 0.8275796 0.8341053 0.8433326 0.8449591 0.8484971 0.8556933 0.8561925 0.8596228 0.8623831 0.8696094 0.8725758 0.8749431 0.8809663 0.8843724 0.9121112 0.9517314 0.9795373 0.9895451 1.0040698 1.0327345 1.0379893 1.0565557 1.0850777 1.1164313 1.1238723 1.1737131 1.1967019 1.2468442 1.2639686 1.3291815 1.3425512 1.3651749 1.3811215 1.4954716 1.5271464 1.6121546 1.6470752 1.6794447 1.7137606 1.7271142 1.7687691 1.7828546 1.8281378 1.8604556 1.8821802 1.9055988 1.9410912 1.9671265 1.9976658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1227.175 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.25926 0.33333 495 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450246 -3.3428598 -3.3426869 -3.3405387 -3.3348144 -3.3343581 -1.9696999 -1.9696116 -1.9691890 -1.9691661 -1.9690939 -1.9690515 -1.9689004 -1.9688701 -1.9680010 -1.9679758 -1.7242484 -1.7153529 -0.8064630 -0.7722133 -0.5603868 -0.5343313 -0.5253628 -0.5135767 -0.4543140 -0.3960507 -0.2210543 -0.1695994 0.2610517 0.2893847 0.2975737 0.3068877 0.3174728 0.3272209 0.3342011 0.3764481 0.3818123 0.3946948 0.3992717 0.4214341 0.4315192 0.4803540 0.4900937 0.5036707 0.5107718 0.5185209 0.5983664 0.6190867 0.6470080 0.6757691 0.8058555 0.8294453 0.8334612 0.8427621 0.8448358 0.8499100 0.8555387 0.8560913 0.8588914 0.8610546 0.8687304 0.8741270 0.8771348 0.8803209 0.8838616 0.9135210 0.9497428 0.9779131 0.9907343 1.0036498 1.0309375 1.0424552 1.0619984 1.0892242 1.0988541 1.1105497 1.1683967 1.1993433 1.2487650 1.2584145 1.3275514 1.3436320 1.3775429 1.4000459 1.4921524 1.5467558 1.6199948 1.6528507 1.6785104 1.7151555 1.7273353 1.7588423 1.7824599 1.8072280 1.8471714 1.8902544 1.9069801 1.9265309 1.9579123 1.9889685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1027.403 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.25926 0.41667 496 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450244 -3.3428601 -3.3426867 -3.3405387 -3.3348146 -3.3343577 -1.9697016 -1.9696124 -1.9691904 -1.9691681 -1.9690763 -1.9690491 -1.9688986 -1.9688739 -1.9680052 -1.9679712 -1.7242479 -1.7153535 -0.8064630 -0.7722124 -0.5605225 -0.5341396 -0.5253744 -0.5136092 -0.4543054 -0.3960692 -0.2208556 -0.1698095 0.2599874 0.2910357 0.2982704 0.3056014 0.3178492 0.3279675 0.3304482 0.3787860 0.3844409 0.3930639 0.3983513 0.4214849 0.4311174 0.4804386 0.4908184 0.5036453 0.5107304 0.5182301 0.5983872 0.6189993 0.6480842 0.6780601 0.8037766 0.8307394 0.8332359 0.8406092 0.8461000 0.8510330 0.8557636 0.8566809 0.8583509 0.8597025 0.8682265 0.8761008 0.8790973 0.8794566 0.8828818 0.9147160 0.9456448 0.9782323 0.9925534 1.0049662 1.0282696 1.0493641 1.0658972 1.0800315 1.0936279 1.1038440 1.1620548 1.2046994 1.2473809 1.2556891 1.3262066 1.3425332 1.3776769 1.4287583 1.4891162 1.5504079 1.6320932 1.6662911 1.6781344 1.7137057 1.7268349 1.7512417 1.7713131 1.7920280 1.8388299 1.9017552 1.9126286 1.9182917 1.9500351 1.9701867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1333.333 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.25926 0.50000 497 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450247 -3.3428595 -3.3426868 -3.3405393 -3.3348146 -3.3343579 -1.9697027 -1.9696137 -1.9692051 -1.9691571 -1.9690767 -1.9690587 -1.9689027 -1.9688741 -1.9680030 -1.9679838 -1.7242477 -1.7153538 -0.8064628 -0.7722124 -0.5605718 -0.5340698 -0.5253791 -0.5136214 -0.4543027 -0.3960760 -0.2207824 -0.1698866 0.2596331 0.2916516 0.2983460 0.3053097 0.3180744 0.3282874 0.3289735 0.3796050 0.3857089 0.3919790 0.3981502 0.4215078 0.4309606 0.4804678 0.4911003 0.5036350 0.5107112 0.5181071 0.5983935 0.6189626 0.6484947 0.6788974 0.8031173 0.8307339 0.8337581 0.8393999 0.8464462 0.8516113 0.8558333 0.8571013 0.8579964 0.8587929 0.8682051 0.8776861 0.8781546 0.8809190 0.8812195 0.9151085 0.9439195 0.9783227 0.9934793 1.0057754 1.0270989 1.0547057 1.0675998 1.0703392 1.0966307 1.0998760 1.1595303 1.2071960 1.2457978 1.2553404 1.3256805 1.3420175 1.3778223 1.4410586 1.4878138 1.5482214 1.6389631 1.6649451 1.6943230 1.7077460 1.7281622 1.7391579 1.7648555 1.7910778 1.8351692 1.9029318 1.9156509 1.9273783 1.9409794 1.9593840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.29630 0.00000 498 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450071 -3.3431227 -3.3424309 -3.3405620 -3.3347842 -3.3343852 -1.9696780 -1.9695928 -1.9691909 -1.9691753 -1.9691173 -1.9690443 -1.9688988 -1.9688738 -1.9679834 -1.9679681 -1.7232239 -1.7154649 -0.8078164 -0.7791051 -0.5587980 -0.5360309 -0.5269491 -0.5145967 -0.4464198 -0.3959873 -0.2159135 -0.1687252 0.2649634 0.2733970 0.2951011 0.3118140 0.3228387 0.3327046 0.3529848 0.3605732 0.3780851 0.3968073 0.4054318 0.4238808 0.4342189 0.4732149 0.4855734 0.5008252 0.5108504 0.5147881 0.5984935 0.6107148 0.6374228 0.6610117 0.8152123 0.8296929 0.8298197 0.8393833 0.8456612 0.8485919 0.8554835 0.8584105 0.8586187 0.8688400 0.8690861 0.8691111 0.8743144 0.8820013 0.8868984 0.9069476 0.9388599 0.9758000 1.0019508 1.0199055 1.0265994 1.0367470 1.0520855 1.0831153 1.1460160 1.1555174 1.2189849 1.2227352 1.2335640 1.2692770 1.2787624 1.3235329 1.3659351 1.4071544 1.4624619 1.5075627 1.6087680 1.6093858 1.7068725 1.7266065 1.7267521 1.7898424 1.8130870 1.8489983 1.8683885 1.9098928 1.9115197 1.9303292 1.9841256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 1587.226 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.22222 0.29630 0.08333 499 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450072 -3.3431226 -3.3424308 -3.3405620 -3.3347834 -3.3343858 -1.9696806 -1.9695905 -1.9691911 -1.9691721 -1.9691133 -1.9690389 -1.9688990 -1.9688778 -1.9679814 -1.9679733 -1.7232238 -1.7154649 -0.8078163 -0.7791047 -0.5588457 -0.5359656 -0.5269537 -0.5146013 -0.4464183 -0.3959978 -0.2158345 -0.1687978 0.2630304 0.2748888 0.2961879 0.3112380 0.3227230 0.3326819 0.3502204 0.3633701 0.3786016 0.3969300 0.4047185 0.4239664 0.4340841 0.4732898 0.4856959 0.5008169 0.5108313 0.5147404 0.5984927 0.6107516 0.6375043 0.6617675 0.8141213 0.8282682 0.8319019 0.8401210 0.8456424 0.8485892 0.8556642 0.8574828 0.8592373 0.8673663 0.8690614 0.8710978 0.8739887 0.8817197 0.8869340 0.9070012 0.9411864 0.9757046 0.9994170 1.0180194 1.0281176 1.0389758 1.0510905 1.0843678 1.1414366 1.1576033 1.1951758 1.2280600 1.2359225 1.2729743 1.2925051 1.3230217 1.3657381 1.4035659 1.4727521 1.5060087 1.6045225 1.6172841 1.7050366 1.7258216 1.7272147 1.7903143 1.8101605 1.8487656 1.8660571 1.8927481 1.9159713 1.9424932 1.9807934 1.9902019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.29630 0.16667 500 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450072 -3.3431223 -3.3424307 -3.3405616 -3.3347835 -3.3343864 -1.9696763 -1.9695848 -1.9691950 -1.9691759 -1.9691104 -1.9690471 -1.9689012 -1.9688797 -1.9679909 -1.9679787 -1.7232235 -1.7154653 -0.8078174 -0.7791031 -0.5589753 -0.5357887 -0.5269657 -0.5146161 -0.4464141 -0.3960273 -0.2156177 -0.1689975 0.2595157 0.2772014 0.2990827 0.3098648 0.3224758 0.3326334 0.3454521 0.3681714 0.3799891 0.3970787 0.4028038 0.4242064 0.4337113 0.4734931 0.4860483 0.5007958 0.5107743 0.5145848 0.5985017 0.6108377 0.6378185 0.6637309 0.8115771 0.8280952 0.8335699 0.8415594 0.8457155 0.8482024 0.8555322 0.8564916 0.8595551 0.8655572 0.8691146 0.8722353 0.8741542 0.8811783 0.8869338 0.9077301 0.9465075 0.9752475 0.9934947 1.0144253 1.0328507 1.0427639 1.0487432 1.0873505 1.1335773 1.1514144 1.1737407 1.2221857 1.2419551 1.2704357 1.3212289 1.3272108 1.3658553 1.3983209 1.4924846 1.5056573 1.6044171 1.6271937 1.6993144 1.7239339 1.7297200 1.7882631 1.8044507 1.8428076 1.8592781 1.8857207 1.9066083 1.9540094 1.9768744 1.9892126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.29630 0.25000 501 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450070 -3.3431226 -3.3424305 -3.3405620 -3.3347840 -3.3343854 -1.9696804 -1.9695935 -1.9691958 -1.9691643 -1.9690931 -1.9690462 -1.9688994 -1.9688812 -1.9679866 -1.9679742 -1.7232229 -1.7154662 -0.8078189 -0.7791026 -0.5591505 -0.5355483 -0.5269829 -0.5146355 -0.4464083 -0.3960690 -0.2153177 -0.1692739 0.2562232 0.2788713 0.3027245 0.3085727 0.3222565 0.3326546 0.3405341 0.3730050 0.3819482 0.3965366 0.4005129 0.4245523 0.4331818 0.4737604 0.4865775 0.5007626 0.5106953 0.5143235 0.5985297 0.6109497 0.6384407 0.6661916 0.8088062 0.8285900 0.8343948 0.8432530 0.8454736 0.8482297 0.8551607 0.8564499 0.8595433 0.8642241 0.8690728 0.8724687 0.8759857 0.8805899 0.8866526 0.9096013 0.9509195 0.9747549 0.9873114 1.0129158 1.0381861 1.0457908 1.0467188 1.0909553 1.1254660 1.1282993 1.1671597 1.2197849 1.2452466 1.2662061 1.3193289 1.3550302 1.3746653 1.3971362 1.4917072 1.5278518 1.6084540 1.6372476 1.6911677 1.7222493 1.7342772 1.7788408 1.7979766 1.8323670 1.8486030 1.8866197 1.9011901 1.9445413 1.9766943 1.9963808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 971.595 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.29630 0.33333 502 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450071 -3.3431223 -3.3424305 -3.3405622 -3.3347837 -3.3343860 -1.9696811 -1.9695952 -1.9692032 -1.9691744 -1.9690861 -1.9690520 -1.9688914 -1.9688764 -1.9679886 -1.9679686 -1.7232223 -1.7154670 -0.8078198 -0.7791025 -0.5593223 -0.5353111 -0.5270001 -0.5146567 -0.4464031 -0.3961105 -0.2150136 -0.1695545 0.2537098 0.2797291 0.3056631 0.3082936 0.3222323 0.3328416 0.3361062 0.3771373 0.3842255 0.3943543 0.3991273 0.4249406 0.4326128 0.4740078 0.4871583 0.5007263 0.5106227 0.5139998 0.5985676 0.6110497 0.6392745 0.6683787 0.8069235 0.8291769 0.8345836 0.8438164 0.8451901 0.8491468 0.8549059 0.8565901 0.8594803 0.8626791 0.8686489 0.8737136 0.8774343 0.8805467 0.8860809 0.9119306 0.9505043 0.9750505 0.9846767 1.0140928 1.0403814 1.0455428 1.0503132 1.0939345 1.1050246 1.1183442 1.1617660 1.2217370 1.2462866 1.2621011 1.3170919 1.3584716 1.3888526 1.4164585 1.4859610 1.5475879 1.6176528 1.6482329 1.6833855 1.7219578 1.7372919 1.7682217 1.7837851 1.8197125 1.8401253 1.8902582 1.9018331 1.9315760 1.9771174 1.9930892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.29630 0.41667 503 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450072 -3.3431223 -3.3424304 -3.3405623 -3.3347836 -3.3343864 -1.9696815 -1.9695966 -1.9692101 -1.9691816 -1.9690703 -1.9690534 -1.9688921 -1.9688752 -1.9679990 -1.9679668 -1.7232219 -1.7154676 -0.8078205 -0.7791026 -0.5594464 -0.5351390 -0.5270127 -0.5146724 -0.4463994 -0.3961410 -0.2147883 -0.1697628 0.2521677 0.2799904 0.3072074 0.3088328 0.3225126 0.3325016 0.3334730 0.3799986 0.3865169 0.3915597 0.3983478 0.4252623 0.4321687 0.4741785 0.4876254 0.5006991 0.5105728 0.5137175 0.5986022 0.6111250 0.6400200 0.6697857 0.8060929 0.8289763 0.8350472 0.8423505 0.8460420 0.8500805 0.8551255 0.8570871 0.8594144 0.8613139 0.8684062 0.8749790 0.8780286 0.8812985 0.8850871 0.9136183 0.9471518 0.9750993 0.9858013 1.0166451 1.0392686 1.0462923 1.0561992 1.0842165 1.0988524 1.1127245 1.1570400 1.2257065 1.2449034 1.2597039 1.3153665 1.3581498 1.3904034 1.4473594 1.4814328 1.5499507 1.6331514 1.6592850 1.6819013 1.7231277 1.7321291 1.7563623 1.7689716 1.8109324 1.8367380 1.8927703 1.9001161 1.9324967 1.9671519 1.9916780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1219.408 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.22222 0.29630 0.50000 504 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450068 -3.3431233 -3.3424304 -3.3405625 -3.3347846 -3.3343863 -1.9696810 -1.9695974 -1.9692121 -1.9691961 -1.9690769 -1.9690567 -1.9688916 -1.9688778 -1.9680059 -1.9679751 -1.7232217 -1.7154679 -0.8078213 -0.7791021 -0.5594915 -0.5350769 -0.5270170 -0.5146787 -0.4463978 -0.3961522 -0.2147053 -0.1698400 0.2516509 0.2800171 0.3079520 0.3088542 0.3227577 0.3313576 0.3334973 0.3810766 0.3879620 0.3898689 0.3979963 0.4253889 0.4319984 0.4742367 0.4877986 0.5006877 0.5105514 0.5136018 0.5986165 0.6111488 0.6403189 0.6702574 0.8058023 0.8286882 0.8356076 0.8414984 0.8463317 0.8501620 0.8551705 0.8572525 0.8597616 0.8603037 0.8679467 0.8757727 0.8777392 0.8831708 0.8831792 0.9141670 0.9455578 0.9749521 0.9867463 1.0180029 1.0386176 1.0464484 1.0611667 1.0748057 1.1000996 1.1102816 1.1551768 1.2279797 1.2434351 1.2591043 1.3146991 1.3578919 1.3907208 1.4622214 1.4792823 1.5460098 1.6430500 1.6587791 1.6941849 1.7167744 1.7287738 1.7433417 1.7688013 1.8089967 1.8351545 1.8923951 1.8983240 1.9441605 1.9526198 1.9936758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.982 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.00000 505 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449591 -3.3433803 -3.3421792 -3.3406149 -3.3347506 -3.3344167 -1.9696672 -1.9695867 -1.9692067 -1.9691765 -1.9691126 -1.9690470 -1.9688913 -1.9688875 -1.9679892 -1.9679781 -1.7221721 -1.7156641 -0.8088679 -0.7856447 -0.5569805 -0.5365400 -0.5284758 -0.5161236 -0.4390988 -0.3970994 -0.2095121 -0.1692124 0.2609153 0.2655183 0.2983796 0.3091862 0.3284913 0.3416483 0.3513952 0.3620011 0.3832698 0.3993786 0.4039044 0.4254584 0.4353894 0.4665829 0.4842709 0.4979184 0.5098248 0.5105307 0.5978668 0.6036740 0.6337214 0.6560404 0.8139386 0.8267830 0.8332563 0.8390445 0.8449458 0.8485272 0.8551513 0.8570523 0.8594651 0.8679027 0.8698543 0.8712348 0.8745203 0.8816285 0.8891964 0.9007612 0.9393928 0.9669474 1.0054839 1.0118906 1.0339891 1.0391455 1.0589793 1.0877703 1.1524054 1.1545662 1.2254758 1.2347408 1.2531100 1.2652766 1.2797550 1.3154790 1.3834022 1.4205459 1.4649360 1.5176228 1.5825771 1.6021236 1.7018844 1.7377911 1.7509281 1.8017420 1.8305050 1.8390488 1.8583217 1.8996949 1.9160245 1.9372594 1.9781671 1.9994086 1.9997292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1370.451 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.22222 0.33333 0.08333 506 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449592 -3.3433803 -3.3421794 -3.3406149 -3.3347498 -3.3344171 -1.9696711 -1.9695894 -1.9692034 -1.9691862 -1.9691127 -1.9690425 -1.9689111 -1.9688881 -1.9679827 -1.9679747 -1.7221722 -1.7156641 -0.8088686 -0.7856462 -0.5570227 -0.5364849 -0.5284795 -0.5161226 -0.4391008 -0.3971122 -0.2094296 -0.1692760 0.2581483 0.2672867 0.2998167 0.3090625 0.3283408 0.3415399 0.3498396 0.3638225 0.3835464 0.3993526 0.4031947 0.4256666 0.4352309 0.4666375 0.4843621 0.4979171 0.5097965 0.5105122 0.5978086 0.6037055 0.6335717 0.6566703 0.8129627 0.8267349 0.8341715 0.8397436 0.8446223 0.8487693 0.8548983 0.8565962 0.8596938 0.8678841 0.8688655 0.8719849 0.8743793 0.8814901 0.8891291 0.9016208 0.9412297 0.9667624 1.0027805 1.0128483 1.0328701 1.0410317 1.0582692 1.0885211 1.1471307 1.1565013 1.2047769 1.2365267 1.2508535 1.2710850 1.2964164 1.3154574 1.3834143 1.4183610 1.4740657 1.5136222 1.5880396 1.6035382 1.7011585 1.7349361 1.7518738 1.8004258 1.8308731 1.8378013 1.8532885 1.8876837 1.9205386 1.9482683 1.9688217 1.9934431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 911.289 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.33333 0.16667 507 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449592 -3.3433799 -3.3421791 -3.3406146 -3.3347497 -3.3344175 -1.9696603 -1.9695811 -1.9691983 -1.9691843 -1.9691028 -1.9690421 -1.9689081 -1.9688874 -1.9679899 -1.9679772 -1.7221718 -1.7156645 -0.8088698 -0.7856445 -0.5571376 -0.5363341 -0.5284885 -0.5161221 -0.4391040 -0.3971464 -0.2092025 -0.1694510 0.2538252 0.2689031 0.3036583 0.3090030 0.3279567 0.3411747 0.3465607 0.3678393 0.3843170 0.3987577 0.4015943 0.4262497 0.4347988 0.4667860 0.4846193 0.4979149 0.5097036 0.5104576 0.5976747 0.6037930 0.6333016 0.6582045 0.8109562 0.8271869 0.8356125 0.8414058 0.8446601 0.8487919 0.8545494 0.8561668 0.8599843 0.8672983 0.8681758 0.8726096 0.8750476 0.8815085 0.8888068 0.9039711 0.9457736 0.9667694 0.9966691 1.0135463 1.0337823 1.0434078 1.0566573 1.0904872 1.1393593 1.1515682 1.1786965 1.2387482 1.2470837 1.2713140 1.3109088 1.3357035 1.3839566 1.4157777 1.4929983 1.5078282 1.5987425 1.6093472 1.6984478 1.7283164 1.7544006 1.7949381 1.8272851 1.8364414 1.8403657 1.8815840 1.9106711 1.9600202 1.9703460 1.9872660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.030 818.413 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.33333 0.25000 508 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449590 -3.3433800 -3.3421787 -3.3406151 -3.3347503 -3.3344167 -1.9696611 -1.9695828 -1.9692048 -1.9691794 -1.9690838 -1.9690534 -1.9689057 -1.9688875 -1.9679868 -1.9679713 -1.7221713 -1.7156651 -0.8088720 -0.7856447 -0.5572930 -0.5361304 -0.5285009 -0.5161213 -0.4391091 -0.3971949 -0.2088882 -0.1696941 0.2498760 0.2692396 0.3081615 0.3100922 0.3274442 0.3403246 0.3431485 0.3725292 0.3854503 0.3963114 0.4005012 0.4271212 0.4341528 0.4669907 0.4850071 0.4979005 0.5095271 0.5103767 0.5975391 0.6039107 0.6331938 0.6598891 0.8093663 0.8276703 0.8365337 0.8435326 0.8446929 0.8487046 0.8539552 0.8563365 0.8601781 0.8658077 0.8685122 0.8722844 0.8761392 0.8815770 0.8885262 0.9072698 0.9496816 0.9682249 0.9884152 1.0148959 1.0370425 1.0450924 1.0546960 1.0927913 1.1289928 1.1345270 1.1658592 1.2409774 1.2454659 1.2691075 1.3088651 1.3678338 1.3890049 1.4176511 1.4914017 1.5265162 1.6058621 1.6230513 1.6921144 1.7226911 1.7578725 1.7851585 1.8078330 1.8314579 1.8411031 1.8791515 1.8974661 1.9592807 1.9610398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1034.199 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.33333 0.33333 509 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449589 -3.3433800 -3.3421787 -3.3406150 -3.3347500 -3.3344170 -1.9696632 -1.9695825 -1.9692037 -1.9691874 -1.9690723 -1.9690536 -1.9689033 -1.9688876 -1.9679915 -1.9679624 -1.7221708 -1.7156658 -0.8088736 -0.7856450 -0.5574456 -0.5359298 -0.5285124 -0.5161213 -0.4391145 -0.3972431 -0.2085692 -0.1699421 0.2468451 0.2687592 0.3102516 0.3140344 0.3270264 0.3380717 0.3413924 0.3769739 0.3867977 0.3928651 0.3995304 0.4281562 0.4333695 0.4671920 0.4854310 0.4978776 0.5092929 0.5103031 0.5974461 0.6040205 0.6333524 0.6611285 0.8089879 0.8278736 0.8365799 0.8445200 0.8450030 0.8488329 0.8540162 0.8568870 0.8602463 0.8646307 0.8685074 0.8727540 0.8770388 0.8822268 0.8880774 0.9106809 0.9499671 0.9716395 0.9813626 1.0184645 1.0385011 1.0474961 1.0534037 1.0942884 1.1085728 1.1251522 1.1596329 1.2413957 1.2481715 1.2655171 1.3063015 1.3767221 1.4019271 1.4358853 1.4840304 1.5463535 1.6147758 1.6390452 1.6829988 1.7208541 1.7577155 1.7773806 1.7834603 1.8255193 1.8421369 1.8748425 1.8910586 1.9441745 1.9607084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 977.454 Mflops Seclr4(Backtransform (CPU)) : 0.030 823.351 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.33333 0.41667 510 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449590 -3.3433812 -3.3421784 -3.3406153 -3.3347502 -3.3344174 -1.9696650 -1.9695894 -1.9692095 -1.9691985 -1.9690693 -1.9690550 -1.9688993 -1.9688969 -1.9680012 -1.9679643 -1.7221705 -1.7156664 -0.8088747 -0.7856458 -0.5575557 -0.5357853 -0.5285204 -0.5161219 -0.4391191 -0.3972793 -0.2083326 -0.1701273 0.2449667 0.2681256 0.3122072 0.3164133 0.3272729 0.3355681 0.3409086 0.3803836 0.3877227 0.3902741 0.3982895 0.4291519 0.4325758 0.4673362 0.4857719 0.4978515 0.5090770 0.5102469 0.5974081 0.6040935 0.6336149 0.6617591 0.8093837 0.8276128 0.8364843 0.8439889 0.8454355 0.8491375 0.8545285 0.8572731 0.8604144 0.8635125 0.8680610 0.8734689 0.8772747 0.8833668 0.8870980 0.9130268 0.9481649 0.9721496 0.9801495 1.0239915 1.0357331 1.0491204 1.0564187 1.0861022 1.0994062 1.1196636 1.1556311 1.2417527 1.2520862 1.2614341 1.3043355 1.3775643 1.4055837 1.4661206 1.4797667 1.5479723 1.6312649 1.6519818 1.6783861 1.7201993 1.7418411 1.7659945 1.7791936 1.8206319 1.8401396 1.8713108 1.8878706 1.9338264 1.9610887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2272.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1433.692 Mflops Seclr4(Backtransform (CPU)) : 0.130 190.385 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.33333 0.50000 511 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449592 -3.3433812 -3.3421783 -3.3406153 -3.3347502 -3.3344177 -1.9696650 -1.9695857 -1.9692180 -1.9692053 -1.9690659 -1.9690608 -1.9688997 -1.9688985 -1.9680058 -1.9679601 -1.7221703 -1.7156665 -0.8088754 -0.7856463 -0.5575955 -0.5357323 -0.5285239 -0.5161222 -0.4391205 -0.3972922 -0.2082454 -0.1701957 0.2443328 0.2678515 0.3134257 0.3165599 0.3277865 0.3344764 0.3407950 0.3818553 0.3871617 0.3901508 0.3975800 0.4296567 0.4321534 0.4673893 0.4859063 0.4978419 0.5089896 0.5102275 0.5973985 0.6041197 0.6337431 0.6619280 0.8097904 0.8273811 0.8365756 0.8435235 0.8456143 0.8492566 0.8548047 0.8573889 0.8606244 0.8629258 0.8679841 0.8737490 0.8772234 0.8845462 0.8862484 0.9137941 0.9472482 0.9711874 0.9811881 1.0298247 1.0308312 1.0489416 1.0611385 1.0770903 1.0994792 1.1176594 1.1542150 1.2420019 1.2548012 1.2586270 1.3035950 1.3776135 1.4062769 1.4751132 1.4858209 1.5418084 1.6428190 1.6531477 1.6843828 1.7166026 1.7285329 1.7613156 1.7816467 1.8191634 1.8386241 1.8692681 1.8867392 1.9308025 1.9613734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.00000 512 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448810 -3.3436299 -3.3419350 -3.3406971 -3.3347150 -3.3344502 -1.9696520 -1.9695810 -1.9692206 -1.9691908 -1.9691005 -1.9690493 -1.9689020 -1.9688981 -1.9679900 -1.9679774 -1.7211264 -1.7159632 -0.8094620 -0.7916123 -0.5545594 -0.5370021 -0.5296053 -0.5179931 -0.4323623 -0.3992255 -0.2028865 -0.1704016 0.2566583 0.2585107 0.3008701 0.3073325 0.3339491 0.3497108 0.3521590 0.3639029 0.3886072 0.4015692 0.4017636 0.4248279 0.4371733 0.4605051 0.4834493 0.4952761 0.5049120 0.5095567 0.5963774 0.5983696 0.6324125 0.6514521 0.8130590 0.8233798 0.8361830 0.8389267 0.8442739 0.8484963 0.8544626 0.8561401 0.8605147 0.8666622 0.8707167 0.8731164 0.8748144 0.8813622 0.8914581 0.8956957 0.9411041 0.9589289 1.0007700 1.0064131 1.0423476 1.0448149 1.0638223 1.0893545 1.1494237 1.1607742 1.2308367 1.2425315 1.2634701 1.2680713 1.2833841 1.3160109 1.4029729 1.4314208 1.4682834 1.5335719 1.5629629 1.5992302 1.6865412 1.7377005 1.7734728 1.7915015 1.8086164 1.8426676 1.8739867 1.8979404 1.9196311 1.9488827 1.9696814 1.9994525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.08333 513 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448810 -3.3436302 -3.3419353 -3.3406968 -3.3347146 -3.3344503 -1.9696570 -1.9695845 -1.9692069 -1.9691957 -1.9691009 -1.9690493 -1.9689034 -1.9688994 -1.9679850 -1.9679690 -1.7211265 -1.7159631 -0.8094624 -0.7916117 -0.5545955 -0.5369624 -0.5296023 -0.5179874 -0.4323675 -0.3992387 -0.2028055 -0.1704491 0.2533299 0.2602783 0.3025221 0.3077839 0.3337854 0.3489220 0.3521479 0.3649717 0.3886732 0.4005461 0.4019290 0.4251261 0.4370387 0.4605202 0.4835339 0.4953028 0.5049102 0.5095380 0.5961852 0.5983465 0.6321052 0.6519000 0.8122788 0.8239263 0.8367811 0.8395961 0.8442468 0.8487762 0.8542999 0.8559010 0.8605111 0.8666736 0.8701361 0.8733570 0.8746764 0.8814669 0.8907745 0.8971383 0.9426533 0.9588742 1.0007481 1.0055427 1.0396049 1.0473699 1.0635216 1.0896133 1.1465498 1.1588584 1.2160582 1.2373770 1.2611416 1.2736894 1.2993036 1.3192168 1.4030256 1.4306186 1.4760401 1.5262427 1.5731007 1.5999918 1.6869284 1.7345582 1.7737916 1.7900359 1.8093692 1.8426098 1.8645959 1.8906057 1.9225372 1.9480774 1.9720010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.37037 0.16667 514 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448810 -3.3436299 -3.3419351 -3.3406965 -3.3347143 -3.3344506 -1.9696517 -1.9695757 -1.9692041 -1.9691955 -1.9690912 -1.9690468 -1.9688988 -1.9688976 -1.9679910 -1.9679694 -1.7211263 -1.7159634 -0.8094640 -0.7916117 -0.5546942 -0.5368535 -0.5295947 -0.5179727 -0.4323806 -0.3992745 -0.2025829 -0.1705803 0.2487173 0.2607837 0.3068370 0.3092999 0.3333328 0.3467815 0.3520373 0.3679142 0.3888866 0.3981250 0.4017981 0.4259674 0.4366454 0.4605720 0.4837819 0.4953669 0.5048889 0.5094957 0.5956981 0.5982821 0.6314231 0.6528986 0.8110579 0.8251861 0.8378128 0.8415278 0.8438636 0.8492847 0.8538419 0.8558564 0.8607186 0.8669092 0.8693760 0.8730573 0.8750763 0.8820312 0.8901480 0.9005651 0.9462545 0.9593739 0.9981863 1.0048554 1.0375519 1.0498803 1.0627064 1.0904077 1.1391081 1.1506692 1.1913181 1.2405842 1.2540450 1.2767936 1.3077584 1.3458220 1.4033134 1.4302366 1.4950716 1.5159131 1.5919223 1.6022485 1.6876134 1.7261775 1.7746485 1.7862315 1.8107962 1.8328650 1.8570475 1.8763281 1.9135542 1.9453446 1.9890042 1.9949449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 977.454 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.25000 515 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448812 -3.3436298 -3.3419352 -3.3406970 -3.3347145 -3.3344505 -1.9696573 -1.9695795 -1.9692142 -1.9691922 -1.9690831 -1.9690583 -1.9689075 -1.9688980 -1.9679849 -1.9679710 -1.7211259 -1.7159640 -0.8094670 -0.7916132 -0.5548281 -0.5367079 -0.5295835 -0.5179528 -0.4323982 -0.3993248 -0.2022750 -0.1707635 0.2444362 0.2598184 0.3106796 0.3137073 0.3326114 0.3438400 0.3517800 0.3720341 0.3891904 0.3947214 0.4011409 0.4272135 0.4360280 0.4606463 0.4841491 0.4954280 0.5048195 0.5094316 0.5950998 0.5981787 0.6307786 0.6537995 0.8107615 0.8261031 0.8382805 0.8431267 0.8441204 0.8494134 0.8529746 0.8562844 0.8608369 0.8667600 0.8687417 0.8725224 0.8757141 0.8825240 0.8896138 0.9048740 0.9486173 0.9622933 0.9903462 1.0069456 1.0379884 1.0515091 1.0615336 1.0914270 1.1271394 1.1356168 1.1764419 1.2454870 1.2483129 1.2769974 1.3062786 1.3795625 1.4041406 1.4346470 1.5036102 1.5237671 1.6055812 1.6125601 1.6859764 1.7167589 1.7742673 1.7819605 1.8070276 1.8166227 1.8567451 1.8629530 1.9000053 1.9390044 1.9763080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1384.726 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.22222 0.37037 0.33333 516 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448815 -3.3436303 -3.3419353 -3.3406968 -3.3347143 -3.3344506 -1.9696555 -1.9695824 -1.9692176 -1.9691998 -1.9690667 -1.9690593 -1.9689086 -1.9689006 -1.9679854 -1.9679627 -1.7211255 -1.7159645 -0.8094691 -0.7916145 -0.5549588 -0.5365660 -0.5295704 -0.5179335 -0.4324167 -0.3993746 -0.2019623 -0.1709515 0.2410896 0.2582923 0.3136346 0.3195456 0.3316727 0.3408321 0.3514813 0.3764362 0.3888784 0.3917238 0.3997997 0.4286592 0.4352490 0.4607258 0.4845566 0.4954657 0.5047096 0.5093739 0.5945916 0.5980585 0.6303905 0.6542438 0.8116800 0.8266897 0.8378899 0.8440112 0.8456089 0.8491215 0.8533282 0.8569750 0.8609767 0.8661643 0.8686378 0.8719307 0.8763355 0.8834990 0.8893186 0.9094584 0.9488282 0.9674190 0.9812277 1.0102177 1.0398303 1.0529485 1.0604722 1.0918241 1.1089960 1.1243051 1.1689722 1.2444075 1.2506038 1.2758707 1.3037943 1.3977859 1.4063265 1.4535077 1.4989123 1.5438936 1.6135542 1.6312968 1.6782832 1.7122562 1.7667248 1.7765601 1.7948352 1.8131064 1.8438440 1.8652066 1.8887685 1.9302371 1.9542878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 992.043 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.37037 0.41667 517 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448816 -3.3436303 -3.3419351 -3.3406967 -3.3347147 -3.3344511 -1.9696558 -1.9695739 -1.9692180 -1.9692119 -1.9690638 -1.9690619 -1.9689032 -1.9688970 -1.9680026 -1.9679602 -1.7211252 -1.7159649 -0.8094706 -0.7916148 -0.5550533 -0.5364648 -0.5295595 -0.5179197 -0.4324298 -0.3994107 -0.2017302 -0.1710925 0.2389899 0.2570293 0.3166975 0.3229840 0.3313536 0.3384594 0.3512682 0.3801957 0.3862957 0.3916697 0.3980133 0.4299934 0.4344238 0.4607890 0.4848857 0.4954747 0.5045908 0.5093311 0.5942763 0.5979526 0.6302355 0.6543115 0.8132702 0.8267121 0.8374401 0.8443957 0.8458483 0.8487367 0.8541714 0.8573443 0.8613757 0.8656455 0.8684181 0.8719048 0.8764162 0.8846627 0.8895916 0.9126844 0.9486304 0.9694264 0.9765208 1.0133246 1.0406730 1.0558167 1.0605468 1.0855738 1.0983333 1.1173867 1.1650222 1.2425456 1.2541459 1.2745426 1.3018012 1.4012426 1.4082695 1.4805978 1.4994255 1.5467314 1.6296295 1.6455753 1.6708296 1.7083504 1.7470825 1.7720324 1.7967864 1.8094080 1.8349906 1.8661912 1.8823149 1.9197262 1.9396496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1023.029 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.37037 0.50000 518 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448815 -3.3436303 -3.3419351 -3.3406961 -3.3347143 -3.3344509 -1.9696559 -1.9695725 -1.9692140 -1.9691935 -1.9690639 -1.9690555 -1.9688993 -1.9688874 -1.9680008 -1.9679486 -1.7211250 -1.7159650 -0.8094710 -0.7916148 -0.5550870 -0.5364278 -0.5295541 -0.5179143 -0.4324341 -0.3994239 -0.2016446 -0.1711447 0.2382780 0.2565497 0.3184510 0.3231538 0.3319709 0.3373926 0.3511987 0.3822375 0.3844021 0.3922256 0.3969458 0.4306324 0.4339806 0.4608137 0.4850150 0.4954735 0.5045437 0.5093236 0.5941757 0.5979116 0.6302084 0.6542854 0.8141240 0.8266288 0.8374304 0.8446988 0.8457581 0.8488246 0.8547492 0.8576916 0.8617695 0.8654715 0.8683872 0.8721394 0.8766565 0.8850895 0.8901133 0.9137818 0.9488073 0.9677893 0.9770774 1.0146527 1.0405959 1.0571728 1.0631961 1.0776237 1.0974691 1.1149666 1.1637364 1.2420003 1.2554718 1.2739705 1.3010669 1.4017594 1.4086600 1.4880199 1.5109852 1.5381121 1.6417988 1.6485636 1.6720220 1.7021420 1.7368241 1.7711800 1.8015013 1.8057433 1.8316886 1.8655334 1.8809249 1.9142484 1.9357086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1039.806 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.227 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.40741 0.00000 519 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447745 -3.3438684 -3.3417026 -3.3408066 -3.3346779 -3.3344859 -1.9696399 -1.9695818 -1.9692269 -1.9692074 -1.9691017 -1.9690519 -1.9689100 -1.9689071 -1.9679930 -1.9679771 -1.7201167 -1.7163734 -0.8094516 -0.7968338 -0.5517303 -0.5380608 -0.5297821 -0.5201415 -0.4261559 -0.4022305 -0.1963054 -0.1724483 0.2526728 0.2529636 0.3025736 0.3061149 0.3387463 0.3489757 0.3620747 0.3664944 0.3936592 0.3996218 0.4030633 0.4215384 0.4395491 0.4551822 0.4832108 0.4928160 0.5010227 0.5077276 0.5945201 0.5947238 0.6329875 0.6472932 0.8125355 0.8200089 0.8380661 0.8388760 0.8444470 0.8482396 0.8536610 0.8551861 0.8612124 0.8654252 0.8714386 0.8739950 0.8758723 0.8816955 0.8917912 0.8926767 0.9427812 0.9522639 0.9921590 1.0044112 1.0507330 1.0509484 1.0670678 1.0880717 1.1478770 1.1629144 1.2346079 1.2500976 1.2644450 1.2678454 1.2915687 1.3262977 1.4180469 1.4345316 1.4780919 1.5550823 1.5557824 1.6008974 1.6750608 1.7274347 1.7378889 1.7686124 1.8198098 1.8467959 1.8947771 1.9011086 1.9144175 1.9541669 1.9838094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 990.620 Mflops Seclr4(Backtransform (CPU)) : 0.040 619.988 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.08333 520 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447742 -3.3438685 -3.3417025 -3.3408067 -3.3346776 -3.3344859 -1.9696411 -1.9695822 -1.9692166 -1.9692110 -1.9690925 -1.9690567 -1.9689094 -1.9689062 -1.9679857 -1.9679713 -1.7201168 -1.7163733 -0.8094518 -0.7968337 -0.5517598 -0.5380411 -0.5297688 -0.5201306 -0.4261641 -0.4022434 -0.1962315 -0.1724744 0.2492915 0.2543150 0.3043272 0.3071342 0.3386002 0.3486810 0.3621239 0.3670447 0.3935765 0.3987622 0.4029886 0.4218436 0.4394724 0.4551728 0.4833128 0.4929144 0.5010056 0.5077091 0.5941562 0.5946222 0.6326169 0.6475222 0.8121090 0.8210285 0.8382958 0.8395537 0.8445108 0.8485295 0.8536550 0.8551846 0.8612243 0.8654339 0.8710504 0.8742908 0.8755361 0.8819349 0.8908563 0.8946248 0.9440988 0.9523753 0.9927915 1.0032889 1.0468711 1.0542749 1.0669450 1.0878963 1.1448714 1.1595009 1.2295695 1.2378712 1.2608344 1.2729192 1.3058563 1.3315216 1.4169612 1.4372927 1.4830330 1.5438009 1.5709049 1.6015878 1.6760824 1.7233111 1.7397926 1.7683986 1.8199442 1.8446827 1.8779787 1.9007759 1.9155886 1.9532401 1.9864686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1242.828 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.207 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.40741 0.16667 521 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447740 -3.3438677 -3.3417025 -3.3408060 -3.3346771 -3.3344860 -1.9696383 -1.9695714 -1.9692084 -1.9691976 -1.9690883 -1.9690435 -1.9689053 -1.9688989 -1.9679896 -1.9679739 -1.7201166 -1.7163736 -0.8094532 -0.7968335 -0.5518416 -0.5379882 -0.5297316 -0.5201029 -0.4261851 -0.4022786 -0.1960283 -0.1725472 0.2448021 0.2536011 0.3086821 0.3102382 0.3381803 0.3475613 0.3622415 0.3688878 0.3933791 0.3964078 0.4025517 0.4227018 0.4392491 0.4551553 0.4836100 0.4931625 0.5009581 0.5076705 0.5932394 0.5942834 0.6317545 0.6479488 0.8118983 0.8229541 0.8389394 0.8412012 0.8445861 0.8493448 0.8531839 0.8553854 0.8614400 0.8656947 0.8708625 0.8744717 0.8750014 0.8827941 0.8903309 0.8981121 0.9468392 0.9535347 0.9944386 0.9994803 1.0435700 1.0568727 1.0664877 1.0877065 1.1364487 1.1488903 1.2083434 1.2406089 1.2544521 1.2744546 1.3165737 1.3552447 1.4155011 1.4431050 1.4979450 1.5365053 1.5889612 1.6036962 1.6786955 1.7139466 1.7428782 1.7676251 1.8207016 1.8327915 1.8684578 1.8755008 1.9170138 1.9445958 1.9951919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1004.053 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.25000 522 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447746 -3.3438681 -3.3417026 -3.3408059 -3.3346772 -3.3344861 -1.9696420 -1.9695770 -1.9692180 -1.9692026 -1.9690787 -1.9690585 -1.9689069 -1.9689017 -1.9679820 -1.9679712 -1.7201164 -1.7163740 -0.8094560 -0.7968350 -0.5519519 -0.5379181 -0.5296801 -0.5200651 -0.4262147 -0.4023282 -0.1957478 -0.1726500 0.2404344 0.2515356 0.3128772 0.3162265 0.3374237 0.3454822 0.3623862 0.3720757 0.3924395 0.3937175 0.4014560 0.4239250 0.4389026 0.4551426 0.4840506 0.4934514 0.5008777 0.5076126 0.5920649 0.5937793 0.6308391 0.6481498 0.8128246 0.8245850 0.8391850 0.8421253 0.8456224 0.8502055 0.8522189 0.8559880 0.8615229 0.8659550 0.8704749 0.8733440 0.8750952 0.8835934 0.8902199 0.9026227 0.9479759 0.9576709 0.9914977 0.9973477 1.0426072 1.0585669 1.0656967 1.0878610 1.1234884 1.1332249 1.1940858 1.2447804 1.2489242 1.2740982 1.3180232 1.3828736 1.4172860 1.4518220 1.5201127 1.5330059 1.6068955 1.6086726 1.6800167 1.7031903 1.7458806 1.7658046 1.8123051 1.8230887 1.8459397 1.8703504 1.9056426 1.9352257 1.9874164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 1366.340 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.22222 0.40741 0.33333 523 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447749 -3.3438683 -3.3417025 -3.3408056 -3.3346769 -3.3344863 -1.9696444 -1.9695800 -1.9692155 -1.9692047 -1.9690645 -1.9690613 -1.9689052 -1.9688988 -1.9679837 -1.9679634 -1.7201161 -1.7163744 -0.8094583 -0.7968368 -0.5520599 -0.5378515 -0.5296266 -0.5200278 -0.4262445 -0.4023777 -0.1954628 -0.1727569 0.2369261 0.2492255 0.3170446 0.3227980 0.3361519 0.3429630 0.3626401 0.3760071 0.3886535 0.3935051 0.3996574 0.4252184 0.4385009 0.4551475 0.4845432 0.4936845 0.5007848 0.5075585 0.5909762 0.5932316 0.6301475 0.6480011 0.8148272 0.8256865 0.8388361 0.8426144 0.8468223 0.8499560 0.8528307 0.8569171 0.8618370 0.8660944 0.8704368 0.8722169 0.8753613 0.8842041 0.8912830 0.9077411 0.9481663 0.9631934 0.9823030 0.9991992 1.0447358 1.0593218 1.0651644 1.0880322 1.1073196 1.1191790 1.1860540 1.2448030 1.2488241 1.2731497 1.3173923 1.3944963 1.4248624 1.4704220 1.5308579 1.5425856 1.6147582 1.6265006 1.6731475 1.6976909 1.7479600 1.7623892 1.7936468 1.8175287 1.8282117 1.8727798 1.8939668 1.9267065 1.9526460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1857.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.040 619.988 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.22222 0.40741 0.41667 524 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3447750 -3.3438684 -3.3417026 -3.3408060 -3.3346777 -3.3344861 -1.9696407 -1.9695829 -1.9692224 -1.9692159 -1.9690668 -1.9690608 -1.9689145 -1.9689079 -1.9679916 -1.9679711 -1.7201158 -1.7163747 -0.8094613 -0.7968381 -0.5521379 -0.5378054 -0.5295871 -0.5200010 -0.4262663 -0.4024135 -0.1952515 -0.1728383 0.2346913 0.2475116 0.3210854 0.3273506 0.3348331 0.3407190 0.3630368 0.3796697 0.3850109 0.3937885 0.3975031 0.4262187 0.4381574 0.4551599 0.4849414 0.4938126 0.5007043 0.5075131 0.5902378 0.5927963 0.6297479 0.6477067 0.8170148 0.8260146 0.8380557 0.8428441 0.8474691 0.8488808 0.8540588 0.8573767 0.8622592 0.8659131 0.8706001 0.8712860 0.8753388 0.8845302 0.8925191 0.9118318 0.9490352 0.9658441 0.9754115 1.0000664 1.0483107 1.0609181 1.0651138 1.0841907 1.0960318 1.1096580 1.1818517 1.2427413 1.2511540 1.2722941 1.3165352 1.3959369 1.4297170 1.4971094 1.5319160 1.5496063 1.6297838 1.6408540 1.6628927 1.6925309 1.7422658 1.7622909 1.7836277 1.7995931 1.8290408 1.8753151 1.8887306 1.9171478 1.9268558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.40741 0.50000 525 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3447748 -3.3438685 -3.3417026 -3.3408058 -3.3346772 -3.3344865 -1.9696398 -1.9695788 -1.9692202 -1.9692048 -1.9690657 -1.9690608 -1.9689135 -1.9689068 -1.9679957 -1.9679572 -1.7201158 -1.7163748 -0.8094616 -0.7968385 -0.5521659 -0.5377884 -0.5295720 -0.5199910 -0.4262741 -0.4024264 -0.1951736 -0.1728686 0.2339274 0.2468870 0.3233763 0.3279574 0.3349842 0.3395339 0.3632750 0.3819412 0.3827797 0.3942169 0.3961959 0.4265992 0.4380181 0.4551664 0.4850974 0.4938495 0.5006761 0.5075040 0.5899848 0.5926312 0.6296209 0.6475678 0.8181241 0.8260027 0.8378969 0.8430107 0.8478219 0.8485625 0.8546148 0.8575920 0.8625869 0.8660653 0.8706626 0.8709825 0.8753830 0.8846544 0.8934374 0.9133271 0.9501755 0.9644205 0.9745580 1.0001522 1.0500009 1.0633662 1.0656610 1.0778389 1.0944294 1.1061474 1.1805100 1.2420868 1.2519784 1.2719772 1.3161892 1.3958835 1.4309564 1.5118153 1.5378012 1.5415522 1.6428129 1.6454465 1.6592306 1.6858516 1.7365069 1.7644808 1.7833297 1.7905811 1.8296904 1.8766561 1.8897156 1.9066156 1.9213787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1105.237 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.726 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.44444 0.00000 526 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446398 -3.3440915 -3.3414839 -3.3409418 -3.3346395 -3.3345226 -1.9696345 -1.9695826 -1.9692275 -1.9692087 -1.9690849 -1.9690547 -1.9689117 -1.9689084 -1.9679912 -1.9679769 -1.7191696 -1.7169012 -0.8087048 -0.8011922 -0.5486787 -0.5400203 -0.5288028 -0.5224658 -0.4204246 -0.4059647 -0.1900425 -0.1754528 0.2492376 0.2495032 0.3036548 0.3053449 0.3425243 0.3480667 0.3696680 0.3703345 0.3977691 0.3992074 0.4035964 0.4159947 0.4419987 0.4507551 0.4837074 0.4900719 0.4994158 0.5051944 0.5925739 0.5929035 0.6347680 0.6435619 0.8126111 0.8170960 0.8389167 0.8389358 0.8455930 0.8478778 0.8532091 0.8549384 0.8618701 0.8642178 0.8723907 0.8736807 0.8779985 0.8823169 0.8894821 0.8925336 0.9433720 0.9474139 0.9888298 1.0001647 1.0559446 1.0581367 1.0698060 1.0845279 1.1486126 1.1609134 1.2385429 1.2552927 1.2624510 1.2660037 1.3045277 1.3339191 1.4205518 1.4307560 1.5029146 1.5642716 1.5655951 1.6170845 1.6721507 1.6859520 1.7117314 1.7356989 1.8365376 1.8474954 1.8922292 1.9027603 1.9339339 1.9635384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.44444 0.08333 527 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446399 -3.3440911 -3.3414839 -3.3409416 -3.3346390 -3.3345232 -1.9696283 -1.9695796 -1.9692233 -1.9692137 -1.9690865 -1.9690574 -1.9689108 -1.9689034 -1.9679867 -1.9679758 -1.7191696 -1.7169011 -0.8087054 -0.8011930 -0.5487021 -0.5400176 -0.5287831 -0.5224511 -0.4204346 -0.4059776 -0.1899811 -0.1754549 0.2466470 0.2497380 0.3054426 0.3068071 0.3424236 0.3480030 0.3698647 0.3704370 0.3975069 0.3986154 0.4033786 0.4162269 0.4419826 0.4507456 0.4838396 0.4902496 0.4993583 0.5051689 0.5922811 0.5924982 0.6344057 0.6435760 0.8126259 0.8182314 0.8389728 0.8395636 0.8458765 0.8481946 0.8531324 0.8547212 0.8619403 0.8642701 0.8719599 0.8740988 0.8776891 0.8825228 0.8896842 0.8934962 0.9445439 0.9476747 0.9892093 0.9994128 1.0536349 1.0599896 1.0694313 1.0840844 1.1451454 1.1568787 1.2395607 1.2437544 1.2568179 1.2685072 1.3162401 1.3396305 1.4193055 1.4366063 1.5057670 1.5598480 1.5745629 1.6173674 1.6732099 1.6853051 1.7111232 1.7356537 1.8361200 1.8465176 1.8786456 1.8956923 1.9356786 1.9652665 1.9947218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1416.178 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.22222 0.44444 0.16667 528 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446403 -3.3440913 -3.3414843 -3.3409415 -3.3346392 -3.3345234 -1.9696254 -1.9695869 -1.9692190 -1.9692131 -1.9690802 -1.9690675 -1.9689136 -1.9689111 -1.9679922 -1.9679770 -1.7191696 -1.7169014 -0.8087083 -0.8011945 -0.5487660 -0.5400105 -0.5287287 -0.5224113 -0.4204631 -0.4060131 -0.1898127 -0.1754618 0.2425462 0.2479011 0.3098521 0.3109710 0.3421054 0.3475328 0.3703096 0.3711465 0.3961418 0.3975951 0.4025881 0.4168758 0.4419225 0.4507302 0.4842193 0.4907197 0.4991992 0.5050982 0.5912075 0.5916789 0.6335275 0.6434808 0.8133879 0.8205436 0.8391913 0.8404818 0.8461999 0.8491376 0.8527757 0.8546174 0.8618592 0.8643260 0.8714863 0.8743455 0.8767517 0.8826848 0.8902707 0.8961079 0.9466638 0.9493907 0.9901362 0.9967066 1.0503732 1.0623963 1.0683860 1.0832499 1.1354656 1.1454913 1.2256481 1.2422186 1.2520706 1.2673110 1.3280547 1.3574092 1.4211366 1.4494638 1.5146370 1.5593832 1.5878980 1.6181726 1.6760009 1.6826817 1.7099458 1.7353450 1.8336048 1.8394194 1.8642464 1.8720209 1.9304749 1.9563448 1.9996094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.44444 0.25000 529 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446405 -3.3440915 -3.3414843 -3.3409413 -3.3346385 -3.3345234 -1.9696282 -1.9695910 -1.9692242 -1.9692051 -1.9690717 -1.9690584 -1.9689146 -1.9689109 -1.9679777 -1.9679748 -1.7191695 -1.7169016 -0.8087108 -0.8011960 -0.5488521 -0.5400007 -0.5286534 -0.5223571 -0.4205008 -0.4060619 -0.1895801 -0.1754729 0.2382791 0.2449733 0.3149032 0.3173671 0.3414298 0.3462427 0.3707595 0.3731508 0.3932596 0.3970181 0.4010746 0.4177941 0.4418208 0.4507379 0.4847891 0.4913481 0.4989612 0.5050019 0.5896371 0.5906660 0.6325301 0.6431273 0.8152899 0.8227259 0.8395073 0.8412625 0.8471448 0.8506685 0.8517116 0.8554818 0.8622379 0.8647662 0.8712286 0.8742164 0.8760009 0.8830865 0.8914834 0.9001288 0.9476157 0.9538165 0.9911825 0.9912583 1.0485148 1.0646552 1.0666086 1.0832292 1.1213599 1.1297627 1.2128488 1.2442066 1.2481419 1.2661133 1.3319770 1.3731764 1.4327986 1.4650616 1.5302710 1.5624023 1.6036921 1.6199837 1.6757149 1.6801565 1.7098608 1.7344943 1.8166695 1.8322984 1.8439535 1.8646478 1.9152725 1.9463543 1.9978354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.44444 0.33333 530 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446406 -3.3440915 -3.3414842 -3.3409412 -3.3346385 -3.3345231 -1.9696271 -1.9695907 -1.9692229 -1.9692058 -1.9690656 -1.9690617 -1.9689138 -1.9689102 -1.9679736 -1.9679672 -1.7191693 -1.7169019 -0.8087133 -0.8011981 -0.5489362 -0.5399928 -0.5285781 -0.5223036 -0.4205395 -0.4061098 -0.1893446 -0.1754870 0.2347345 0.2421005 0.3201076 0.3241091 0.3400622 0.3442107 0.3715483 0.3760802 0.3897400 0.3965856 0.3989540 0.4187173 0.4416999 0.4507704 0.4854247 0.4919471 0.4987024 0.5048933 0.5881034 0.5896158 0.6317003 0.6425831 0.8178813 0.8244338 0.8393861 0.8413379 0.8480293 0.8505553 0.8529404 0.8567045 0.8625793 0.8651927 0.8709354 0.8738966 0.8752510 0.8833253 0.8938442 0.9052080 0.9485231 0.9586552 0.9834286 0.9911965 1.0499451 1.0649612 1.0667058 1.0842620 1.1053489 1.1141337 1.2049322 1.2420147 1.2489956 1.2653396 1.3327844 1.3782109 1.4497753 1.4835212 1.5496770 1.5669205 1.6185331 1.6259968 1.6663358 1.6812209 1.7107206 1.7337997 1.7949579 1.8073170 1.8416659 1.8663581 1.9025747 1.9389706 1.9598009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1043.582 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.44444 0.41667 531 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446404 -3.3440917 -3.3414838 -3.3409414 -3.3346390 -3.3345231 -1.9696256 -1.9695873 -1.9692151 -1.9692094 -1.9690672 -1.9690626 -1.9689117 -1.9689042 -1.9679808 -1.9679636 -1.7191692 -1.7169021 -0.8087144 -0.8011987 -0.5489968 -0.5399875 -0.5285225 -0.5222647 -0.4205677 -0.4061451 -0.1891704 -0.1754993 0.2324350 0.2400803 0.3249273 0.3294107 0.3380286 0.3419793 0.3727000 0.3788962 0.3865795 0.3960728 0.3969684 0.4193933 0.4415993 0.4508100 0.4859346 0.4923601 0.4984980 0.5048082 0.5870145 0.5888152 0.6311742 0.6420912 0.8202792 0.8254212 0.8387878 0.8415969 0.8484570 0.8496936 0.8544995 0.8571429 0.8632006 0.8653911 0.8708590 0.8738883 0.8747238 0.8833706 0.8965273 0.9095985 0.9503237 0.9614055 0.9763415 0.9897925 1.0544132 1.0659433 1.0676846 1.0841150 1.0923859 1.1016927 1.2006578 1.2398309 1.2504030 1.2648975 1.3326329 1.3786227 1.4594837 1.5049891 1.5632714 1.5699515 1.6318319 1.6378884 1.6569166 1.6761044 1.7102049 1.7352684 1.7752116 1.7868857 1.8448013 1.8696507 1.8971826 1.9244229 1.9382214 1.9854916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1049.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 833.333 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.44444 0.50000 532 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446405 -3.3440918 -3.3414837 -3.3409418 -3.3346389 -3.3345236 -1.9696303 -1.9695886 -1.9692218 -1.9692103 -1.9690645 -1.9690632 -1.9689133 -1.9689116 -1.9679930 -1.9679601 -1.7191691 -1.7169021 -0.8087153 -0.8012004 -0.5490194 -0.5399863 -0.5285025 -0.5222508 -0.4205783 -0.4061577 -0.1891061 -0.1755042 0.2316422 0.2393589 0.3276220 0.3310066 0.3372342 0.3405623 0.3734027 0.3800226 0.3853012 0.3953279 0.3965302 0.4196361 0.4415571 0.4508263 0.4861312 0.4925038 0.4984174 0.5047764 0.5866215 0.5885141 0.6309943 0.6418963 0.8212472 0.8255572 0.8383777 0.8415650 0.8486318 0.8493352 0.8550266 0.8574316 0.8633766 0.8654441 0.8707033 0.8737849 0.8743798 0.8832118 0.8976802 0.9113407 0.9519545 0.9609341 0.9741150 0.9886542 1.0575455 1.0666570 1.0696030 1.0791969 1.0907176 1.0958408 1.1992741 1.2390739 1.2508844 1.2647427 1.3324949 1.3784201 1.4621264 1.5160010 1.5673623 1.5693546 1.6434622 1.6478725 1.6485377 1.6681955 1.7096093 1.7369455 1.7661395 1.7796062 1.8469779 1.8715025 1.8995602 1.9086522 1.9357279 1.9778446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1324.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.980 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.22222 0.48148 0.00000 533 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444800 -3.3442962 -3.3412833 -3.3411013 -3.3345995 -3.3345606 -1.9696126 -1.9695977 -1.9692259 -1.9692182 -1.9690804 -1.9690733 -1.9689145 -1.9689133 -1.9679743 -1.9679742 -1.7183074 -1.7175474 -0.8071206 -0.8046261 -0.5455837 -0.5426270 -0.5270231 -0.5248224 -0.4151373 -0.4102997 -0.1843512 -0.1794405 0.2474795 0.2476449 0.3043252 0.3048155 0.3451835 0.3469210 0.3727176 0.3738693 0.4006140 0.4028130 0.4028959 0.4090797 0.4444512 0.4472384 0.4850524 0.4872626 0.5001980 0.5024353 0.5917026 0.5918809 0.6372636 0.6402229 0.8133370 0.8148351 0.8390903 0.8391664 0.8468620 0.8474335 0.8532997 0.8540830 0.8625452 0.8632615 0.8729729 0.8735124 0.8801459 0.8817977 0.8896064 0.8910942 0.9433378 0.9444049 0.9903520 0.9949536 1.0597896 1.0611475 1.0739925 1.0795272 1.1517211 1.1564228 1.2440122 1.2508763 1.2637741 1.2659658 1.3195614 1.3313666 1.4202517 1.4244369 1.5322081 1.5543850 1.5902930 1.6324914 1.6535312 1.6816746 1.6935384 1.6971632 1.8443775 1.8467592 1.8942405 1.8984516 1.9554560 1.9667387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1025.641 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.08333 534 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444797 -3.3442961 -3.3412831 -3.3411010 -3.3346002 -3.3345616 -1.9696066 -1.9695873 -1.9692242 -1.9692172 -1.9690805 -1.9690684 -1.9689120 -1.9689116 -1.9679856 -1.9679821 -1.7183075 -1.7175476 -0.8071219 -0.8046269 -0.5456004 -0.5426355 -0.5270036 -0.5248057 -0.4151483 -0.4103115 -0.1843076 -0.1794187 0.2457783 0.2468266 0.3061130 0.3065253 0.3451424 0.3469085 0.3727626 0.3739005 0.4002136 0.4023361 0.4028579 0.4091531 0.4444629 0.4472454 0.4852192 0.4874539 0.5001393 0.5023948 0.5913188 0.5914426 0.6369697 0.6400553 0.8138820 0.8157679 0.8391018 0.8393705 0.8471651 0.8477706 0.8531950 0.8540833 0.8626324 0.8633175 0.8728931 0.8735126 0.8799075 0.8817425 0.8901230 0.8918865 0.9442762 0.9450157 0.9904029 0.9945838 1.0589249 1.0616327 1.0734210 1.0789174 1.1478762 1.1523345 1.2440187 1.2502720 1.2553602 1.2633454 1.3278714 1.3375769 1.4219624 1.4291671 1.5351100 1.5570135 1.5920029 1.6329827 1.6532929 1.6816989 1.6931016 1.6974657 1.8437073 1.8466058 1.8822342 1.8885807 1.9574550 1.9694222 1.9994065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 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) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.16667 535 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444801 -3.3442963 -3.3412826 -3.3411012 -3.3346002 -3.3345616 -1.9695954 -1.9695868 -1.9692162 -1.9692129 -1.9690725 -1.9690707 -1.9689117 -1.9689102 -1.9679732 -1.9679716 -1.7183076 -1.7175477 -0.8071226 -0.8046293 -0.5456455 -0.5426579 -0.5269473 -0.5247557 -0.4151802 -0.4103459 -0.1841877 -0.1793589 0.2422532 0.2440516 0.3106821 0.3111030 0.3449325 0.3467008 0.3730433 0.3740914 0.3989441 0.4013656 0.4023993 0.4093884 0.4444934 0.4472802 0.4856995 0.4879923 0.4999662 0.5022705 0.5901790 0.5903276 0.6362107 0.6395561 0.8155435 0.8180422 0.8395568 0.8399587 0.8479765 0.8487997 0.8532304 0.8541610 0.8625946 0.8634830 0.8724847 0.8736278 0.8794972 0.8816567 0.8916707 0.8939396 0.9463002 0.9470518 0.9903388 0.9932324 1.0570148 1.0619981 1.0724383 1.0779371 1.1372863 1.1411346 1.2388565 1.2454307 1.2499549 1.2588094 1.3392988 1.3502369 1.4307106 1.4422716 1.5433272 1.5643390 1.5975173 1.6344231 1.6523533 1.6806653 1.6928559 1.6980148 1.8404184 1.8439601 1.8626858 1.8661009 1.9471136 1.9588414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1051.865 Mflops Seclr4(Backtransform (CPU)) : 0.040 610.052 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.48148 0.25000 536 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444802 -3.3442965 -3.3412823 -3.3411012 -3.3346000 -3.3345611 -1.9695964 -1.9695879 -1.9692228 -1.9692150 -1.9690638 -1.9690588 -1.9689135 -1.9689120 -1.9679682 -1.9679660 -1.7183076 -1.7175478 -0.8071251 -0.8046313 -0.5457058 -0.5426883 -0.5268705 -0.5246877 -0.4152238 -0.4103930 -0.1840230 -0.1792778 0.2382510 0.2404872 0.3164849 0.3173782 0.3442998 0.3458965 0.3738199 0.3747428 0.3968457 0.3996987 0.4019113 0.4097317 0.4445371 0.4473440 0.4863978 0.4887482 0.4997052 0.5020873 0.5885189 0.5888791 0.6352706 0.6388251 0.8180067 0.8206497 0.8399222 0.8404662 0.8489425 0.8500366 0.8531444 0.8546235 0.8629685 0.8638252 0.8720710 0.8731412 0.8789979 0.8815222 0.8941849 0.8972435 0.9483360 0.9504942 0.9893979 0.9901072 1.0550966 1.0613795 1.0724000 1.0781461 1.1223930 1.1257337 1.2289923 1.2397059 1.2507339 1.2576612 1.3450525 1.3588780 1.4487837 1.4616597 1.5560075 1.5748179 1.6074196 1.6363739 1.6507844 1.6764706 1.6932273 1.6984627 1.8234176 1.8292165 1.8496960 1.8559739 1.9315283 1.9454280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.33333 537 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444803 -3.3442963 -3.3412825 -3.3411008 -3.3346000 -3.3345614 -1.9695964 -1.9695885 -1.9692249 -1.9692134 -1.9690660 -1.9690647 -1.9689135 -1.9689050 -1.9679719 -1.9679701 -1.7183075 -1.7175479 -0.8071275 -0.8046325 -0.5457648 -0.5427186 -0.5267939 -0.5246203 -0.4152677 -0.4104396 -0.1838573 -0.1791978 0.2347884 0.2372402 0.3224870 0.3239062 0.3428685 0.3442572 0.3750798 0.3761707 0.3942806 0.3974156 0.4015798 0.4100723 0.4445776 0.4474255 0.4871556 0.4895322 0.4993995 0.5018748 0.5868523 0.5874073 0.6344150 0.6380529 0.8206767 0.8228137 0.8398213 0.8405735 0.8493718 0.8502227 0.8541920 0.8556084 0.8633969 0.8642221 0.8716145 0.8728130 0.8786379 0.8813723 0.8975193 0.9016389 0.9505106 0.9540717 0.9847400 0.9868906 1.0555711 1.0611762 1.0734675 1.0796427 1.1061403 1.1096204 1.2220402 1.2346714 1.2521167 1.2578139 1.3467906 1.3615933 1.4698216 1.4825855 1.5721425 1.5872736 1.6212062 1.6363233 1.6506175 1.6694299 1.6903748 1.7000981 1.7986149 1.8023108 1.8495699 1.8571952 1.9201960 1.9354031 1.9762957 1.9912899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2180.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1044.795 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.22222 0.48148 0.41667 538 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3444803 -3.3442966 -3.3412829 -3.3411012 -3.3346002 -3.3345615 -1.9696034 -1.9695924 -1.9692193 -1.9692174 -1.9690676 -1.9690656 -1.9689149 -1.9689108 -1.9679753 -1.9679711 -1.7183075 -1.7175481 -0.8071300 -0.8046340 -0.5458076 -0.5427413 -0.5267379 -0.5245715 -0.4153007 -0.4104741 -0.1837353 -0.1791398 0.2324938 0.2350322 0.3278206 0.3294272 0.3405837 0.3419677 0.3765591 0.3778956 0.3919688 0.3951208 0.4013841 0.4103075 0.4446063 0.4474928 0.4877537 0.4901267 0.4991378 0.5016967 0.5856335 0.5863086 0.6338309 0.6374766 0.8227070 0.8243846 0.8394946 0.8402868 0.8491960 0.8497593 0.8555191 0.8565437 0.8639120 0.8646187 0.8712425 0.8723673 0.8781630 0.8810509 0.9011136 0.9057898 0.9527760 0.9566669 0.9787930 0.9829533 1.0594009 1.0636174 1.0748869 1.0818733 1.0912896 1.0955352 1.2180200 1.2315248 1.2530669 1.2581090 1.3469103 1.3617724 1.4842171 1.4999019 1.5885615 1.5995517 1.6330020 1.6360569 1.6529784 1.6605777 1.6847700 1.7011838 1.7768047 1.7807158 1.8539887 1.8615567 1.9130709 1.9239432 1.9538432 1.9673305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1053.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.22222 0.48148 0.50000 539 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3444799 -3.3442964 -3.3412831 -3.3411009 -3.3345994 -3.3345617 -1.9695997 -1.9695897 -1.9692146 -1.9692018 -1.9690641 -1.9690580 -1.9689119 -1.9689086 -1.9679748 -1.9679619 -1.7183075 -1.7175481 -0.8071295 -0.8046342 -0.5458228 -0.5427486 -0.5267167 -0.5245529 -0.4153119 -0.4104866 -0.1836903 -0.1791186 0.2316956 0.2342559 0.3306280 0.3318964 0.3390998 0.3403588 0.3773636 0.3786775 0.3910038 0.3940362 0.4013244 0.4103963 0.4446210 0.4475227 0.4879868 0.4903539 0.4990349 0.5016300 0.5851912 0.5859033 0.6336251 0.6372653 0.8235854 0.8248910 0.8394337 0.8402225 0.8494123 0.8497847 0.8560085 0.8568975 0.8642825 0.8650130 0.8712919 0.8724571 0.8781573 0.8812510 0.9027308 0.9076199 0.9542759 0.9573849 0.9762039 0.9807960 1.0627818 1.0657169 1.0770447 1.0822955 1.0858937 1.0865579 1.2167386 1.2304941 1.2534148 1.2582358 1.3468167 1.3616306 1.4889204 1.5069073 1.5996250 1.6014144 1.6331429 1.6449945 1.6509408 1.6560258 1.6817336 1.7011051 1.7676367 1.7726150 1.8574555 1.8644389 1.9111014 1.9148029 1.9482571 1.9588533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1070.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.281 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.25926 0.00000 540 MATRIX SIZE 993 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3450690 -3.3431280 -3.3424245 -3.3405007 -3.3347890 -3.3343795 -1.9696748 -1.9695820 -1.9691783 -1.9691659 -1.9691084 -1.9690300 -1.9689208 -1.9688917 -1.9679896 -1.9679719 -1.7233325 -1.7153447 -0.8080999 -0.7784366 -0.5603652 -0.5363319 -0.5271497 -0.5143141 -0.4459907 -0.3944911 -0.2167494 -0.1682817 0.2646162 0.2808019 0.2859289 0.3121540 0.3218236 0.3316169 0.3563163 0.3618217 0.3760663 0.3962846 0.4067201 0.4240691 0.4343385 0.4778164 0.4812151 0.5018251 0.5108701 0.5151095 0.5981795 0.6093932 0.6344542 0.6598666 0.8174380 0.8274662 0.8303346 0.8391960 0.8464565 0.8484566 0.8557951 0.8579448 0.8612319 0.8667250 0.8695837 0.8698458 0.8759181 0.8815585 0.8848195 0.9068200 0.9387106 0.9852591 1.0017428 1.0249391 1.0261466 1.0435649 1.0484593 1.0739191 1.1437319 1.1707699 1.2043768 1.2227027 1.2289146 1.2703123 1.2865373 1.3360411 1.3510925 1.3974223 1.4640426 1.5006805 1.6370552 1.6496928 1.6674394 1.7199778 1.7203009 1.7829294 1.7991239 1.8534736 1.8670435 1.8992060 1.9324764 1.9347728 1.9756772 1.9953005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5656.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2213.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 955.970 Mflops Seclr4(Backtransform (CPU)) : 0.040 632.522 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.25926 0.08333 541 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450693 -3.3431287 -3.3424250 -3.3405017 -3.3347895 -3.3343810 -1.9696899 -1.9696027 -1.9692129 -1.9691775 -1.9691194 -1.9690499 -1.9689116 -1.9688928 -1.9680065 -1.9679813 -1.7233328 -1.7153449 -0.8081008 -0.7784386 -0.5604162 -0.5362667 -0.5271549 -0.5143210 -0.4459865 -0.3945030 -0.2166750 -0.1683555 0.2630808 0.2811980 0.2879284 0.3113548 0.3218060 0.3315988 0.3520020 0.3658663 0.3767448 0.3965498 0.4059694 0.4240645 0.4341748 0.4777904 0.4814129 0.5018099 0.5108448 0.5150699 0.5981661 0.6094141 0.6345373 0.6606422 0.8157214 0.8272811 0.8309217 0.8397947 0.8461719 0.8476435 0.8556348 0.8577441 0.8609524 0.8649371 0.8694336 0.8706787 0.8750961 0.8815560 0.8837455 0.9067433 0.9411878 0.9852936 0.9982008 1.0198681 1.0303064 1.0465696 1.0474980 1.0749873 1.1405822 1.1740681 1.1880428 1.2113504 1.2371523 1.2852738 1.2900334 1.3353350 1.3510272 1.3924261 1.4753806 1.4996144 1.6314434 1.6577664 1.6669591 1.7171163 1.7208079 1.7843721 1.7958733 1.8551909 1.8655166 1.8864901 1.9267869 1.9467828 1.9732669 1.9930221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2272.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1388.889 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.25926 0.25926 0.16667 542 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450687 -3.3431286 -3.3424248 -3.3405016 -3.3347895 -3.3343802 -1.9696859 -1.9696030 -1.9692031 -1.9691699 -1.9691114 -1.9690429 -1.9689118 -1.9688915 -1.9680000 -1.9679816 -1.7233323 -1.7153454 -0.8081013 -0.7784367 -0.5605511 -0.5360869 -0.5271678 -0.5143384 -0.4459723 -0.3945287 -0.2164691 -0.1685578 0.2598283 0.2823344 0.2924336 0.3092885 0.3217777 0.3315852 0.3458492 0.3712878 0.3785693 0.3972345 0.4038858 0.4240529 0.4337310 0.4777644 0.4819828 0.5017835 0.5108108 0.5149649 0.5981453 0.6095120 0.6348784 0.6626729 0.8123170 0.8283556 0.8320743 0.8415195 0.8465471 0.8473074 0.8559640 0.8576044 0.8606740 0.8630663 0.8698587 0.8732904 0.8738500 0.8819976 0.8835639 0.9073816 0.9471670 0.9862535 0.9896334 1.0146422 1.0355448 1.0454190 1.0521377 1.0778782 1.1340763 1.1580273 1.1814319 1.1996635 1.2428385 1.2818956 1.3264766 1.3342861 1.3507884 1.3846529 1.4968018 1.5014174 1.6267657 1.6648753 1.6698518 1.7131230 1.7199331 1.7871096 1.7876188 1.8546916 1.8629584 1.8728973 1.9122332 1.9618846 1.9696607 1.9915228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.25926 0.25000 543 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450687 -3.3431287 -3.3424242 -3.3405016 -3.3347902 -3.3343795 -1.9696836 -1.9696032 -1.9692019 -1.9691672 -1.9690845 -1.9690466 -1.9689067 -1.9688900 -1.9679971 -1.9679834 -1.7233316 -1.7153463 -0.8081026 -0.7784348 -0.5607333 -0.5358442 -0.5271858 -0.5143624 -0.4459534 -0.3945644 -0.2161848 -0.1688378 0.2565278 0.2840218 0.2972797 0.3067730 0.3217235 0.3316990 0.3399776 0.3760688 0.3810352 0.3979465 0.4010214 0.4240243 0.4330949 0.4777295 0.4827948 0.5017473 0.5107645 0.5147575 0.5981216 0.6096291 0.6355488 0.6652153 0.8090324 0.8299858 0.8324692 0.8435643 0.8461920 0.8476692 0.8561483 0.8573036 0.8603103 0.8613925 0.8700821 0.8732941 0.8755963 0.8823031 0.8831307 0.9090811 0.9527399 0.9805081 0.9875476 1.0115753 1.0408588 1.0429121 1.0572339 1.0816039 1.1268912 1.1290341 1.1875145 1.1897355 1.2466663 1.2771944 1.3295684 1.3502755 1.3662022 1.3827999 1.4924753 1.5309502 1.6274871 1.6610566 1.6789411 1.7101323 1.7193154 1.7755761 1.7893602 1.8360780 1.8657332 1.8712471 1.9021721 1.9556333 1.9669587 1.9957705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 1568.330 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.25926 0.25926 0.33333 544 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450687 -3.3431280 -3.3424248 -3.3405015 -3.3347889 -3.3343804 -1.9696864 -1.9696042 -1.9691835 -1.9691763 -1.9690845 -1.9690461 -1.9689040 -1.9688807 -1.9679999 -1.9679702 -1.7233311 -1.7153471 -0.8081026 -0.7784328 -0.5609117 -0.5356043 -0.5272031 -0.5143877 -0.4459348 -0.3946005 -0.2158966 -0.1691217 0.2539308 0.2859071 0.3005180 0.3052576 0.3216228 0.3320558 0.3350257 0.3798032 0.3836400 0.3965827 0.3997921 0.4239912 0.4324152 0.4776847 0.4836572 0.5017073 0.5107253 0.5144913 0.5980899 0.6097425 0.6364457 0.6674695 0.8068684 0.8315802 0.8320871 0.8445099 0.8454457 0.8493839 0.8561543 0.8573124 0.8597608 0.8600147 0.8695085 0.8746125 0.8776925 0.8821932 0.8825896 0.9113267 0.9523505 0.9768551 0.9889215 1.0110784 1.0406602 1.0455004 1.0613832 1.0854780 1.1042396 1.1202872 1.1767529 1.1974154 1.2491130 1.2722498 1.3262535 1.3495818 1.3747715 1.4125531 1.4877745 1.5529125 1.6332198 1.6622338 1.6818294 1.7088809 1.7187411 1.7656213 1.7896721 1.8048530 1.8653882 1.8832667 1.8984751 1.9407409 1.9671369 1.9878197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1017.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.25926 0.41667 545 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450689 -3.3431286 -3.3424249 -3.3405007 -3.3347896 -3.3343803 -1.9696775 -1.9696045 -1.9691980 -1.9691860 -1.9690755 -1.9690553 -1.9689008 -1.9688843 -1.9680056 -1.9679701 -1.7233306 -1.7153476 -0.8081037 -0.7784318 -0.5610422 -0.5354307 -0.5272163 -0.5144081 -0.4459222 -0.3946272 -0.2156835 -0.1693326 0.2523124 0.2874568 0.3005672 0.3061794 0.3214946 0.3316562 0.3325269 0.3821948 0.3860112 0.3935726 0.4002308 0.4239624 0.4319025 0.4776505 0.4843103 0.5016807 0.5106901 0.5142485 0.5980714 0.6098268 0.6372429 0.6689223 0.8058322 0.8304387 0.8339115 0.8426292 0.8467307 0.8504537 0.8566346 0.8575523 0.8587410 0.8593098 0.8688590 0.8765445 0.8791525 0.8815816 0.8816010 0.9132290 0.9477651 0.9779173 0.9898795 1.0124360 1.0390368 1.0491887 1.0651204 1.0852134 1.0887381 1.1152621 1.1693233 1.2030255 1.2504520 1.2683433 1.3236819 1.3489496 1.3750606 1.4457611 1.4841798 1.5565731 1.6412780 1.6785699 1.6794734 1.7091378 1.7169073 1.7559452 1.7730401 1.7909885 1.8618481 1.8982595 1.9028409 1.9278003 1.9688010 1.9696249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1031.807 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.25926 0.50000 546 MATRIX SIZE 1002 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3450684 -3.3431292 -3.3424250 -3.3405009 -3.3347904 -3.3343801 -1.9696779 -1.9696049 -1.9692076 -1.9691967 -1.9690765 -1.9690453 -1.9689020 -1.9688853 -1.9680109 -1.9679820 -1.7233304 -1.7153479 -0.8081044 -0.7784313 -0.5610894 -0.5353676 -0.5272212 -0.5144152 -0.4459176 -0.3946368 -0.2156049 -0.1694105 0.2517691 0.2880701 0.3001737 0.3068721 0.3214220 0.3304576 0.3327577 0.3830198 0.3873191 0.3919350 0.4004414 0.4239492 0.4317038 0.4776398 0.4845550 0.5016698 0.5106742 0.5141473 0.5980670 0.6098540 0.6375667 0.6694104 0.8054948 0.8298667 0.8348819 0.8416492 0.8471518 0.8505452 0.8569607 0.8579240 0.8579594 0.8589582 0.8684970 0.8779330 0.8801989 0.8805424 0.8807849 0.9138574 0.9456177 0.9786336 0.9902654 1.0133698 1.0384632 1.0509675 1.0687188 1.0754337 1.0901179 1.1133034 1.1666651 1.2051303 1.2508967 1.2668130 1.3226929 1.3486975 1.3751829 1.4606844 1.4828402 1.5526969 1.6458719 1.6753319 1.7022424 1.7024061 1.7272286 1.7285488 1.7668695 1.7919923 1.8597634 1.8985173 1.9168898 1.9224065 1.9550251 1.9710343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.468 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.00000 547 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450821 -3.3433919 -3.3421679 -3.3404941 -3.3347616 -3.3344048 -1.9696533 -1.9695778 -1.9691995 -1.9691835 -1.9691118 -1.9690339 -1.9689269 -1.9688844 -1.9679862 -1.9679662 -1.7223641 -1.7154000 -0.8096059 -0.7846448 -0.5598488 -0.5372024 -0.5288477 -0.5155714 -0.4382525 -0.3940075 -0.2110814 -0.1681138 0.2603513 0.2724568 0.2883257 0.3092087 0.3273208 0.3391720 0.3570344 0.3636874 0.3801772 0.3989411 0.4060929 0.4266547 0.4351876 0.4721188 0.4788871 0.4997087 0.5103577 0.5110619 0.5979472 0.6002968 0.6268753 0.6539211 0.8164316 0.8276589 0.8299639 0.8387133 0.8460170 0.8489508 0.8555970 0.8591954 0.8597217 0.8687233 0.8689501 0.8701924 0.8771429 0.8813846 0.8857184 0.9010536 0.9388277 0.9791827 1.0071334 1.0257350 1.0323237 1.0421818 1.0560730 1.0755556 1.1508689 1.1747750 1.2189411 1.2335585 1.2337808 1.2663672 1.2936023 1.3277765 1.3658827 1.4043590 1.4680619 1.5034623 1.6218352 1.6433190 1.6972151 1.7034882 1.7369911 1.7935994 1.8079734 1.8545110 1.8667947 1.8942542 1.9208153 1.9397719 1.9721384 1.9849218 1.9999122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.08333 548 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450819 -3.3433921 -3.3421678 -3.3404942 -3.3347613 -3.3344053 -1.9696574 -1.9695826 -1.9692029 -1.9691812 -1.9691117 -1.9690391 -1.9689262 -1.9688843 -1.9679821 -1.9679740 -1.7223641 -1.7154001 -0.8096060 -0.7846445 -0.5598949 -0.5371440 -0.5288529 -0.5155729 -0.4382472 -0.3940181 -0.2110046 -0.1681816 0.2583546 0.2731694 0.2905053 0.3086177 0.3272652 0.3390751 0.3532752 0.3673235 0.3807178 0.3992282 0.4052817 0.4266819 0.4350189 0.4721398 0.4789718 0.4996978 0.5103572 0.5110473 0.5979183 0.6003836 0.6267093 0.6545786 0.8146836 0.8283460 0.8307319 0.8394537 0.8461106 0.8485988 0.8557416 0.8589082 0.8597443 0.8670877 0.8688336 0.8719805 0.8763477 0.8816659 0.8854187 0.9016421 0.9410331 0.9791118 1.0034184 1.0227372 1.0354270 1.0441739 1.0555349 1.0764357 1.1484742 1.1759915 1.2028132 1.2180888 1.2409252 1.2907753 1.2945822 1.3269176 1.3659524 1.4001847 1.4790850 1.5011649 1.6224762 1.6458908 1.6975751 1.7025727 1.7354532 1.7931442 1.8070740 1.8497986 1.8673804 1.8837992 1.9252004 1.9460422 1.9696116 1.9834413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1079.834 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.29630 0.16667 549 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450817 -3.3433920 -3.3421674 -3.3404945 -3.3347616 -3.3344054 -1.9696548 -1.9695832 -1.9692101 -1.9691842 -1.9690955 -1.9690431 -1.9689121 -1.9688851 -1.9679877 -1.9679785 -1.7223638 -1.7154006 -0.8096068 -0.7846434 -0.5600197 -0.5369852 -0.5288672 -0.5155793 -0.4382334 -0.3940460 -0.2107934 -0.1683684 0.2542609 0.2744655 0.2956833 0.3072302 0.3271063 0.3388108 0.3475890 0.3726974 0.3821430 0.3999451 0.4030233 0.4267494 0.4345461 0.4722022 0.4792290 0.4996714 0.5103312 0.5110110 0.5978549 0.6006096 0.6264096 0.6561818 0.8116094 0.8294082 0.8323477 0.8412697 0.8461386 0.8481569 0.8560216 0.8584760 0.8600090 0.8648743 0.8692334 0.8740167 0.8752339 0.8817246 0.8851565 0.9035416 0.9466331 0.9787121 0.9945892 1.0191544 1.0408918 1.0474032 1.0542386 1.0785806 1.1431064 1.1662696 1.1810533 1.2127360 1.2448468 1.2893726 1.3238956 1.3343859 1.3661788 1.3942618 1.4943279 1.5053300 1.6248503 1.6520058 1.6968146 1.7007997 1.7326085 1.7882130 1.8057011 1.8399064 1.8606629 1.8811256 1.9156255 1.9573834 1.9727037 1.9856459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.29630 0.25000 550 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450818 -3.3433924 -3.3421673 -3.3404946 -3.3347621 -3.3344051 -1.9696598 -1.9695916 -1.9692122 -1.9691857 -1.9690897 -1.9690463 -1.9689125 -1.9688863 -1.9679874 -1.9679755 -1.7223632 -1.7154014 -0.8096082 -0.7846431 -0.5601879 -0.5367713 -0.5288866 -0.5155883 -0.4382148 -0.3940850 -0.2105013 -0.1686276 0.2501600 0.2757823 0.3007496 0.3066733 0.3268303 0.3384780 0.3422339 0.3776822 0.3840258 0.3993843 0.4011773 0.4268359 0.4338660 0.4722859 0.4796302 0.4996302 0.5102264 0.5109677 0.5977911 0.6008966 0.6263081 0.6579400 0.8092968 0.8301982 0.8333402 0.8437446 0.8465423 0.8477879 0.8560713 0.8579149 0.8599094 0.8630189 0.8697276 0.8737755 0.8764103 0.8818148 0.8848670 0.9063922 0.9525564 0.9770956 0.9858034 1.0177058 1.0458592 1.0500440 1.0527815 1.0811906 1.1339186 1.1400677 1.1778703 1.2113291 1.2479275 1.2856359 1.3204534 1.3646358 1.3722334 1.3974059 1.4869711 1.5347184 1.6293096 1.6583828 1.6911329 1.7008005 1.7316193 1.7785110 1.8015169 1.8250621 1.8583344 1.8820854 1.9059081 1.9523520 1.9758275 1.9954552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1039.267 Mflops Seclr4(Backtransform (CPU)) : 0.030 823.363 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.29630 0.33333 551 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450818 -3.3433924 -3.3421671 -3.3404943 -3.3347616 -3.3344044 -1.9696613 -1.9695912 -1.9692003 -1.9691896 -1.9690626 -1.9690509 -1.9689004 -1.9688829 -1.9679834 -1.9679527 -1.7223626 -1.7154021 -0.8096088 -0.7846407 -0.5603531 -0.5365592 -0.5289051 -0.5155974 -0.4381959 -0.3941236 -0.2102048 -0.1688910 0.2469235 0.2769261 0.3015507 0.3101252 0.3264346 0.3376297 0.3385262 0.3817410 0.3859684 0.3957385 0.4019028 0.4269348 0.4331428 0.4723631 0.4800928 0.4995901 0.5100482 0.5109267 0.5977440 0.6011769 0.6265249 0.6592389 0.8085237 0.8302735 0.8342882 0.8455706 0.8460940 0.8491030 0.8564042 0.8580109 0.8597568 0.8617354 0.8697975 0.8746582 0.8784173 0.8816440 0.8844679 0.9097021 0.9535658 0.9751133 0.9826876 1.0189550 1.0460981 1.0513208 1.0555048 1.0836726 1.1100272 1.1331002 1.1725082 1.2139027 1.2499628 1.2819977 1.3166482 1.3654759 1.3808704 1.4291952 1.4797803 1.5578012 1.6361279 1.6651348 1.6850289 1.7002683 1.7317580 1.7704384 1.7891365 1.8075127 1.8591855 1.8854306 1.9047247 1.9403941 1.9751378 1.9946324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1014.585 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.29630 0.41667 552 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450819 -3.3433933 -3.3421673 -3.3404949 -3.3347617 -3.3344058 -1.9696712 -1.9695997 -1.9692153 -1.9692007 -1.9690694 -1.9690577 -1.9689122 -1.9689052 -1.9680058 -1.9679710 -1.7223624 -1.7154026 -0.8096101 -0.7846406 -0.5604734 -0.5364064 -0.5289202 -0.5156054 -0.4381828 -0.3941528 -0.2099852 -0.1690871 0.2448929 0.2776883 0.3009540 0.3137999 0.3260140 0.3350248 0.3383213 0.3844019 0.3877808 0.3923757 0.4024101 0.4270203 0.4325662 0.4724062 0.4804654 0.4995547 0.5098604 0.5108955 0.5977167 0.6013692 0.6268638 0.6598846 0.8087580 0.8291267 0.8354221 0.8442246 0.8472023 0.8497036 0.8560839 0.8579185 0.8594531 0.8602292 0.8691350 0.8757863 0.8798453 0.8811659 0.8835269 0.9121038 0.9492758 0.9759336 0.9826042 1.0222427 1.0432474 1.0505051 1.0621592 1.0855005 1.0903560 1.1294322 1.1677707 1.2170967 1.2509915 1.2793687 1.3137075 1.3653731 1.3817895 1.4652035 1.4747481 1.5609389 1.6460124 1.6754808 1.6857582 1.6991927 1.7298222 1.7576177 1.7691984 1.8028467 1.8565652 1.8910797 1.9105601 1.9320765 1.9622252 1.9969288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1006 2 allocate phsc 0.0 MB dimensions 1006 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4848.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2166.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1371.190 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.29630 0.50000 553 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450815 -3.3433936 -3.3421673 -3.3404951 -3.3347627 -3.3344057 -1.9696697 -1.9696000 -1.9692210 -1.9692090 -1.9690744 -1.9690581 -1.9689118 -1.9689046 -1.9680119 -1.9679836 -1.7223622 -1.7154029 -0.8096108 -0.7846397 -0.5605169 -0.5363512 -0.5289249 -0.5156084 -0.4381775 -0.3941631 -0.2099041 -0.1691597 0.2442050 0.2779499 0.3007245 0.3151455 0.3258403 0.3341076 0.3383376 0.3853388 0.3891742 0.3903528 0.4025765 0.4270598 0.4323451 0.4724224 0.4806086 0.4995423 0.5097775 0.5108802 0.5977117 0.6014376 0.6270266 0.6600592 0.8090282 0.8285279 0.8361402 0.8434802 0.8476792 0.8497907 0.8561238 0.8580551 0.8593696 0.8596516 0.8688338 0.8766551 0.8800987 0.8815841 0.8827187 0.9130596 0.9469839 0.9765280 0.9829521 1.0244978 1.0412420 1.0502465 1.0673925 1.0804477 1.0861936 1.1281378 1.1659728 1.2184495 1.2512850 1.2784172 1.3126087 1.3652939 1.3820070 1.4729181 1.4830407 1.5548767 1.6517343 1.6746311 1.6982628 1.7054103 1.7247969 1.7346763 1.7692779 1.8028532 1.8548774 1.8926460 1.9133590 1.9369815 1.9486661 1.9996685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 981.601 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.962 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.00000 554 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450632 -3.3436476 -3.3419184 -3.3405181 -3.3347318 -3.3344322 -1.9696354 -1.9695654 -1.9692068 -1.9691828 -1.9691057 -1.9690400 -1.9689156 -1.9688911 -1.9679780 -1.9679621 -1.7213758 -1.7155345 -0.8108244 -0.7905730 -0.5584398 -0.5377950 -0.5303475 -0.5171897 -0.4311920 -0.3945334 -0.2050325 -0.1684242 0.2558946 0.2638778 0.2913189 0.3068052 0.3331900 0.3478648 0.3572202 0.3652374 0.3854364 0.4018738 0.4043680 0.4283665 0.4357647 0.4655589 0.4780619 0.4975536 0.5053874 0.5112129 0.5926595 0.5962713 0.6220276 0.6483455 0.8152470 0.8248762 0.8326170 0.8386246 0.8456750 0.8493593 0.8555757 0.8586514 0.8602498 0.8678926 0.8708333 0.8713020 0.8778334 0.8809540 0.8875006 0.8961723 0.9407091 0.9704190 1.0128895 1.0167130 1.0378614 1.0459450 1.0635559 1.0783018 1.1576417 1.1708462 1.2361233 1.2419307 1.2422599 1.2680512 1.2947283 1.3246156 1.3834393 1.4201408 1.4728842 1.5089298 1.6006386 1.6305568 1.6865923 1.7349032 1.7486647 1.7828545 1.8228706 1.8546864 1.8604477 1.9005470 1.9108079 1.9466031 1.9570796 1.9877887 1.9942671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 972.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.08333 555 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450633 -3.3436478 -3.3419185 -3.3405181 -3.3347311 -3.3344331 -1.9696402 -1.9695725 -1.9692161 -1.9691942 -1.9691046 -1.9690382 -1.9689132 -1.9688921 -1.9679778 -1.9679692 -1.7213759 -1.7155346 -0.8108249 -0.7905739 -0.5584813 -0.5377471 -0.5303514 -0.5171877 -0.4311886 -0.3945438 -0.2049567 -0.1684808 0.2534820 0.2647543 0.2935763 0.3065534 0.3330814 0.3477176 0.3544612 0.3680943 0.3857775 0.4021438 0.4035424 0.4284544 0.4356003 0.4655437 0.4781027 0.4975562 0.5054187 0.5112057 0.5927310 0.5961675 0.6216761 0.6488183 0.8136461 0.8261502 0.8332069 0.8392631 0.8456360 0.8490968 0.8554873 0.8583415 0.8602774 0.8679140 0.8690095 0.8729691 0.8770299 0.8813413 0.8872749 0.8971274 0.9425443 0.9701185 1.0091255 1.0162942 1.0388236 1.0473303 1.0633053 1.0787593 1.1552275 1.1707709 1.2136419 1.2352861 1.2442560 1.2912365 1.2999359 1.3244473 1.3835500 1.4173670 1.4830160 1.5047113 1.6054568 1.6316537 1.6866627 1.7341421 1.7467206 1.7814885 1.8247043 1.8467941 1.8597196 1.8873208 1.9226301 1.9462384 1.9592685 1.9864335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.33333 0.16667 556 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450635 -3.3436479 -3.3419183 -3.3405180 -3.3347313 -3.3344336 -1.9696379 -1.9695708 -1.9692154 -1.9691955 -1.9690962 -1.9690444 -1.9689100 -1.9688934 -1.9679852 -1.9679737 -1.7213756 -1.7155350 -0.8108263 -0.7905726 -0.5585929 -0.5376165 -0.5303615 -0.5171840 -0.4311780 -0.3945696 -0.2047481 -0.1686367 0.2488316 0.2657510 0.2989887 0.3062698 0.3327653 0.3471137 0.3500264 0.3730336 0.3866639 0.4011655 0.4028379 0.4287060 0.4351422 0.4655174 0.4782329 0.4975625 0.5054811 0.5111777 0.5929377 0.5959062 0.6208856 0.6498795 0.8113142 0.8279456 0.8346779 0.8410756 0.8456540 0.8489449 0.8556328 0.8578879 0.8604969 0.8668034 0.8684456 0.8742677 0.8763883 0.8817073 0.8870701 0.8998559 0.9473140 0.9694067 0.9997659 1.0158417 1.0419341 1.0494013 1.0628366 1.0799464 1.1489298 1.1683042 1.1814841 1.2342480 1.2472668 1.2897200 1.3175306 1.3438988 1.3839677 1.4145324 1.4933347 1.5084122 1.6159712 1.6358189 1.6863816 1.7296943 1.7442521 1.7772563 1.8275613 1.8303219 1.8531276 1.8827084 1.9166072 1.9447995 1.9785150 1.9837847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.029 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.25000 557 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450632 -3.3436480 -3.3419185 -3.3405182 -3.3347316 -3.3344330 -1.9696444 -1.9695723 -1.9692094 -1.9692023 -1.9690895 -1.9690503 -1.9689010 -1.9688992 -1.9679790 -1.9679686 -1.7213750 -1.7155357 -0.8108277 -0.7905714 -0.5587434 -0.5374409 -0.5303737 -0.5171788 -0.4311641 -0.3946053 -0.2044591 -0.1688535 0.2442406 0.2661680 0.3030735 0.3088632 0.3322150 0.3445246 0.3476143 0.3780592 0.3877833 0.3977433 0.4035184 0.4291105 0.4344663 0.4655033 0.4784535 0.4975558 0.5054967 0.5111380 0.5932181 0.5955814 0.6201390 0.6508369 0.8103047 0.8288888 0.8357727 0.8439173 0.8459350 0.8488296 0.8554653 0.8576780 0.8604121 0.8650691 0.8689184 0.8743243 0.8774903 0.8819097 0.8866321 0.9037255 0.9524748 0.9691111 0.9885882 1.0164678 1.0451835 1.0510696 1.0622982 1.0813976 1.1353140 1.1550625 1.1681139 1.2352369 1.2499603 1.2862352 1.3145624 1.3780342 1.3855796 1.4204986 1.4823343 1.5370811 1.6247873 1.6453493 1.6839367 1.7203265 1.7453609 1.7711814 1.8091065 1.8250496 1.8528724 1.8818077 1.9032899 1.9450757 1.9686964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1062.417 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.207 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.33333 0.33333 558 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450633 -3.3436484 -3.3419184 -3.3405184 -3.3347316 -3.3344324 -1.9696477 -1.9695731 -1.9692164 -1.9692030 -1.9690621 -1.9690522 -1.9689097 -1.9689014 -1.9679782 -1.9679585 -1.7213746 -1.7155363 -0.8108298 -0.7905702 -0.5588917 -0.5372674 -0.5303871 -0.5171732 -0.4311497 -0.3946406 -0.2041658 -0.1690748 0.2406021 0.2661817 0.3036545 0.3150236 0.3314462 0.3411430 0.3469342 0.3824703 0.3887714 0.3940384 0.4038701 0.4296537 0.4336694 0.4655077 0.4787182 0.4975418 0.5054255 0.5111009 0.5935001 0.5953031 0.6196981 0.6513097 0.8109146 0.8291008 0.8363100 0.8461044 0.8464341 0.8485077 0.8556139 0.8581320 0.8605373 0.8637020 0.8694386 0.8743358 0.8788270 0.8820569 0.8862866 0.9081203 0.9533534 0.9711399 0.9796748 1.0188218 1.0438742 1.0554309 1.0620116 1.0828623 1.1134032 1.1464024 1.1632372 1.2377654 1.2517457 1.2832312 1.3106368 1.3844336 1.3946935 1.4487510 1.4725689 1.5606864 1.6314762 1.6587664 1.6783299 1.7117672 1.7464377 1.7668223 1.7850966 1.8198620 1.8550291 1.8795160 1.8953022 1.9436659 1.9559318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1004.053 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.277 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.33333 0.41667 559 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450633 -3.3436485 -3.3419184 -3.3405184 -3.3347317 -3.3344334 -1.9696480 -1.9695700 -1.9692171 -1.9692111 -1.9690653 -1.9690565 -1.9689091 -1.9689018 -1.9680008 -1.9679571 -1.7213743 -1.7155367 -0.8108312 -0.7905695 -0.5589988 -0.5371425 -0.5303961 -0.5171698 -0.4311392 -0.3946672 -0.2039483 -0.1692401 0.2383078 0.2660386 0.3039348 0.3197890 0.3308171 0.3389809 0.3465517 0.3855642 0.3889626 0.3915758 0.4038267 0.4302647 0.4328996 0.4655219 0.4789445 0.4975220 0.5053137 0.5110747 0.5937017 0.5951271 0.6195423 0.6513624 0.8124177 0.8283003 0.8369568 0.8457082 0.8474799 0.8489233 0.8555877 0.8581640 0.8606635 0.8626675 0.8695270 0.8750648 0.8794797 0.8828880 0.8856646 0.9116435 0.9500917 0.9731230 0.9765553 1.0230055 1.0389284 1.0606316 1.0634227 1.0840340 1.0941404 1.1421883 1.1598418 1.2404599 1.2523023 1.2815387 1.3075002 1.3851941 1.3973283 1.4660740 1.4856253 1.5636205 1.6423089 1.6694809 1.6795302 1.7056697 1.7420805 1.7535964 1.7742257 1.8182323 1.8499089 1.8819785 1.8905457 1.9394258 1.9486522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1253.598 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.227 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.33333 0.50000 560 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450635 -3.3436487 -3.3419182 -3.3405187 -3.3347322 -3.3344338 -1.9696496 -1.9695766 -1.9692369 -1.9692173 -1.9690655 -1.9690633 -1.9689030 -1.9689023 -1.9680036 -1.9679703 -1.7213742 -1.7155369 -0.8108312 -0.7905701 -0.5590382 -0.5370972 -0.5304000 -0.5171688 -0.4311363 -0.3946772 -0.2038681 -0.1693012 0.2375269 0.2659601 0.3040874 0.3214184 0.3307052 0.3382404 0.3464165 0.3867348 0.3883422 0.3912578 0.4037199 0.4306119 0.4324988 0.4655291 0.4790370 0.4975115 0.5052547 0.5110593 0.5937727 0.5950697 0.6195179 0.6513208 0.8131691 0.8277451 0.8370919 0.8451608 0.8477919 0.8492546 0.8555271 0.8581914 0.8607237 0.8620679 0.8693705 0.8754514 0.8795576 0.8841648 0.8842493 0.9129373 0.9481266 0.9724579 0.9774743 1.0264716 1.0350157 1.0610817 1.0681516 1.0843530 1.0844901 1.1407796 1.1586235 1.2416842 1.2522323 1.2810563 1.3062893 1.3854234 1.3977883 1.4638187 1.5067872 1.5546474 1.6484197 1.6704071 1.6939925 1.7007003 1.7292997 1.7461924 1.7760841 1.8185276 1.8460425 1.8860413 1.8865481 1.9358242 1.9479245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1031.807 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.022 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.00000 561 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450138 -3.3438921 -3.3416811 -3.3405721 -3.3347003 -3.3344628 -1.9696256 -1.9695637 -1.9692326 -1.9692172 -1.9691008 -1.9690466 -1.9689223 -1.9689060 -1.9679928 -1.9679730 -1.7203985 -1.7157643 -0.8116056 -0.7960011 -0.5563339 -0.5385039 -0.5313052 -0.5191298 -0.4247994 -0.3960030 -0.1988308 -0.1693817 0.2515655 0.2563354 0.2940010 0.3048791 0.3390078 0.3555367 0.3588860 0.3669436 0.3912123 0.4019445 0.4045325 0.4279261 0.4368715 0.4594540 0.4776478 0.4950148 0.5011938 0.5109114 0.5867074 0.5925994 0.6206039 0.6431815 0.8142720 0.8219599 0.8347281 0.8385081 0.8457693 0.8492115 0.8547818 0.8571940 0.8609771 0.8663856 0.8718029 0.8729055 0.8778925 0.8803697 0.8890698 0.8920552 0.9431795 0.9615315 1.0055355 1.0160940 1.0432793 1.0518166 1.0699437 1.0798306 1.1622740 1.1648512 1.2443294 1.2467190 1.2525718 1.2772660 1.2926481 1.3291078 1.4032790 1.4389733 1.4787129 1.5179102 1.5826667 1.6224309 1.6697354 1.7406515 1.7634059 1.7704556 1.8224597 1.8357821 1.8739627 1.9066760 1.9132766 1.9295688 1.9764058 1.9907400 1.9958807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1235.356 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.37037 0.08333 562 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450135 -3.3438920 -3.3416804 -3.3405719 -3.3346992 -3.3344629 -1.9696275 -1.9695623 -1.9692198 -1.9692021 -1.9690889 -1.9690372 -1.9689104 -1.9689027 -1.9679804 -1.9679665 -1.7203985 -1.7157642 -0.8116052 -0.7960003 -0.5563689 -0.5384707 -0.5313022 -0.5191231 -0.4247971 -0.3960111 -0.1987586 -0.1694220 0.2489086 0.2571429 0.2962667 0.3050667 0.3388641 0.3542341 0.3583375 0.3689383 0.3913368 0.4011485 0.4047671 0.4280543 0.4367646 0.4593876 0.4776912 0.4950948 0.5012102 0.5109108 0.5867323 0.5923204 0.6202062 0.6434375 0.8130390 0.8236922 0.8354770 0.8390906 0.8458639 0.8495716 0.8549471 0.8572535 0.8612361 0.8668209 0.8710335 0.8741586 0.8773933 0.8810840 0.8888944 0.8934760 0.9447386 0.9613893 1.0057506 1.0128416 1.0432188 1.0532211 1.0700537 1.0798944 1.1585765 1.1646028 1.2248296 1.2464291 1.2488476 1.2887544 1.3048924 1.3312890 1.4033582 1.4378361 1.4875595 1.5119013 1.5906623 1.6229642 1.6708186 1.7376135 1.7634075 1.7694462 1.8207923 1.8389504 1.8631362 1.8961954 1.9159750 1.9354888 1.9783259 1.9948056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1001.037 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.16667 563 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450135 -3.3438919 -3.3416806 -3.3405722 -3.3346993 -3.3344634 -1.9696296 -1.9695650 -1.9692282 -1.9692023 -1.9690944 -1.9690444 -1.9689128 -1.9689022 -1.9679893 -1.9679751 -1.7203984 -1.7157646 -0.8116070 -0.7960000 -0.5564664 -0.5383830 -0.5312947 -0.5191098 -0.4247923 -0.3960340 -0.1985606 -0.1695337 0.2440770 0.2574062 0.3016425 0.3061020 0.3384176 0.3510032 0.3578375 0.3731031 0.3916602 0.3988729 0.4052450 0.4284418 0.4364412 0.4592106 0.4778125 0.4952847 0.5012251 0.5108941 0.5867829 0.5915600 0.6192659 0.6439211 0.8117396 0.8260768 0.8368482 0.8409120 0.8454386 0.8495482 0.8546642 0.8570877 0.8612560 0.8669048 0.8693608 0.8746299 0.8771279 0.8817661 0.8881734 0.8967171 0.9486592 0.9607858 1.0030101 1.0072911 1.0442613 1.0554029 1.0701548 1.0800620 1.1494222 1.1610719 1.1962176 1.2488410 1.2498202 1.2859336 1.3177751 1.3545688 1.4037135 1.4379505 1.4978221 1.5108498 1.6078981 1.6247103 1.6734669 1.7288779 1.7635742 1.7665358 1.8170678 1.8379925 1.8526806 1.8759778 1.9150022 1.9363104 1.9866757 1.9980279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1403.509 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.25926 0.37037 0.25000 564 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450136 -3.3438925 -3.3416809 -3.3405723 -3.3346997 -3.3344630 -1.9696360 -1.9695674 -1.9692239 -1.9692141 -1.9690845 -1.9690539 -1.9689200 -1.9689085 -1.9679783 -1.9679711 -1.7203980 -1.7157651 -0.8116094 -0.7959995 -0.5565968 -0.5382659 -0.5312826 -0.5190908 -0.4247862 -0.3960646 -0.1982864 -0.1696896 0.2392945 0.2567335 0.3051245 0.3111276 0.3375999 0.3474202 0.3575214 0.3778810 0.3920262 0.3955426 0.4054963 0.4291091 0.4359373 0.4589975 0.4780214 0.4954944 0.5012112 0.5108745 0.5868400 0.5905758 0.6182808 0.6441678 0.8119648 0.8276207 0.8377347 0.8436373 0.8454016 0.8496287 0.8542945 0.8573980 0.8612180 0.8665734 0.8688776 0.8742876 0.8779109 0.8822876 0.8876611 0.9012445 0.9521262 0.9618573 0.9914390 1.0079975 1.0465153 1.0567816 1.0702684 1.0805512 1.1338485 1.1538355 1.1781690 1.2495650 1.2540109 1.2819721 1.3161255 1.3871238 1.4046847 1.4454369 1.4864911 1.5377204 1.6216571 1.6332856 1.6748239 1.7171366 1.7617695 1.7647156 1.8071751 1.8268351 1.8571203 1.8590478 1.9054532 1.9338762 1.9709439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 978.792 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.33333 565 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450137 -3.3438925 -3.3416809 -3.3405723 -3.3346993 -3.3344625 -1.9696352 -1.9695701 -1.9692214 -1.9692067 -1.9690657 -1.9690534 -1.9689198 -1.9689077 -1.9679721 -1.9679610 -1.7203975 -1.7157656 -0.8116106 -0.7959984 -0.5567251 -0.5381509 -0.5312696 -0.5190718 -0.4247794 -0.3960949 -0.1980080 -0.1698497 0.2354613 0.2557057 0.3066905 0.3182180 0.3363728 0.3445159 0.3573400 0.3824410 0.3909514 0.3932134 0.4051700 0.4300258 0.4352945 0.4588159 0.4782860 0.4956540 0.5011474 0.5108603 0.5868866 0.5896668 0.6175516 0.6440222 0.8138071 0.8282055 0.8379711 0.8455762 0.8467331 0.8492022 0.8545386 0.8582326 0.8615662 0.8656717 0.8695221 0.8740403 0.8785922 0.8831741 0.8874482 0.9067123 0.9519809 0.9664107 0.9798740 1.0091463 1.0475497 1.0588453 1.0707153 1.0814977 1.1141624 1.1459646 1.1700382 1.2507538 1.2574873 1.2789268 1.3129773 1.4025004 1.4076998 1.4684849 1.4789794 1.5617894 1.6272183 1.6510672 1.6702290 1.7085053 1.7569650 1.7634863 1.7911360 1.8210831 1.8471456 1.8648129 1.8913021 1.9308241 1.9505369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 977.454 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.37037 0.41667 566 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450141 -3.3438924 -3.3416810 -3.3405720 -3.3346996 -3.3344636 -1.9696399 -1.9695646 -1.9692265 -1.9692213 -1.9690612 -1.9690582 -1.9689170 -1.9689083 -1.9679985 -1.9679636 -1.7203974 -1.7157659 -0.8116123 -0.7959980 -0.5568186 -0.5380698 -0.5312592 -0.5190584 -0.4247747 -0.3961174 -0.1978015 -0.1699698 0.2330229 0.2548516 0.3079679 0.3234810 0.3352824 0.3427079 0.3573160 0.3858337 0.3879563 0.3933958 0.4044017 0.4309833 0.4346105 0.4586998 0.4785117 0.4957395 0.5010510 0.5108494 0.5869163 0.5890445 0.6171383 0.6436980 0.8161522 0.8277953 0.8378824 0.8459960 0.8477614 0.8485544 0.8550722 0.8582564 0.8618138 0.8649464 0.8697502 0.8742278 0.8789285 0.8843172 0.8872593 0.9111236 0.9501958 0.9699668 0.9726408 1.0100941 1.0457750 1.0641535 1.0715549 1.0824628 1.0963284 1.1404488 1.1663803 1.2521660 1.2587823 1.2777323 1.3103793 1.4050439 1.4100628 1.4713856 1.5061897 1.5661261 1.6375371 1.6622587 1.6692281 1.7022366 1.7499756 1.7532487 1.7870449 1.8176411 1.8441035 1.8641383 1.8819851 1.9259200 1.9353861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1056.181 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.152 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.37037 0.50000 567 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450142 -3.3438925 -3.3416811 -3.3405723 -3.3346996 -3.3344638 -1.9696404 -1.9695658 -1.9692332 -1.9692259 -1.9690643 -1.9690623 -1.9689237 -1.9689091 -1.9679985 -1.9679623 -1.7203973 -1.7157660 -0.8116128 -0.7959981 -0.5568525 -0.5380403 -0.5312558 -0.5190538 -0.4247732 -0.3961257 -0.1977254 -0.1700145 0.2321893 0.2545257 0.3085087 0.3252901 0.3350156 0.3420497 0.3573464 0.3863160 0.3874781 0.3935807 0.4039479 0.4314673 0.4342392 0.4586597 0.4786030 0.4957635 0.5010070 0.5108430 0.5869297 0.5888230 0.6170096 0.6435365 0.8173538 0.8273307 0.8379470 0.8460748 0.8477248 0.8486396 0.8552792 0.8583275 0.8620033 0.8644256 0.8697207 0.8743678 0.8789499 0.8846281 0.8873371 0.9128405 0.9492415 0.9680416 0.9734201 1.0104862 1.0445183 1.0680402 1.0732112 1.0828683 1.0868567 1.1384949 1.1652481 1.2529309 1.2587379 1.2776414 1.3093884 1.4057610 1.4101470 1.4698797 1.5315412 1.5533556 1.6434231 1.6642074 1.6778060 1.6959993 1.7395032 1.7517259 1.7895984 1.8161110 1.8435830 1.8603731 1.8810885 1.9215281 1.9316091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1023.931 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.00000 568 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449334 -3.3441209 -3.3414584 -3.3406555 -3.3346668 -3.3344945 -1.9696152 -1.9695647 -1.9692368 -1.9692276 -1.9690884 -1.9690506 -1.9689254 -1.9689166 -1.9679954 -1.9679761 -1.7194610 -1.7161013 -0.8118044 -0.8007511 -0.5537269 -0.5398996 -0.5312261 -0.5213219 -0.4190247 -0.3983057 -0.1927241 -0.1711315 0.2477845 0.2503254 0.2962327 0.3033169 0.3443151 0.3558830 0.3675433 0.3691560 0.3965277 0.3999981 0.4063788 0.4248196 0.4386912 0.4540417 0.4777267 0.4911175 0.4995492 0.5098133 0.5825799 0.5880624 0.6216618 0.6384928 0.8137630 0.8193438 0.8364189 0.8383794 0.8467174 0.8494151 0.8540052 0.8558691 0.8617866 0.8654193 0.8731477 0.8748039 0.8782223 0.8804007 0.8890260 0.8902657 0.9447136 0.9539952 0.9978277 1.0154596 1.0491066 1.0574034 1.0751505 1.0800292 1.1597999 1.1640299 1.2442660 1.2517147 1.2599875 1.2851272 1.2958847 1.3375815 1.4219044 1.4508265 1.4891461 1.5334007 1.5744343 1.6210191 1.6557626 1.7180935 1.7437674 1.7560378 1.8233615 1.8390910 1.8933985 1.8949722 1.9195367 1.9318448 1.9961505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1101.141 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.40741 0.08333 569 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449332 -3.3441207 -3.3414581 -3.3406552 -3.3346658 -3.3344947 -1.9696120 -1.9695662 -1.9692238 -1.9692201 -1.9690852 -1.9690454 -1.9689208 -1.9689116 -1.9679796 -1.9679676 -1.7194610 -1.7161012 -0.8118035 -0.8007508 -0.5537562 -0.5398851 -0.5312143 -0.5213123 -0.4190250 -0.3983126 -0.1926590 -0.1711521 0.2451630 0.2508060 0.2984256 0.3039798 0.3441559 0.3549367 0.3674436 0.3704562 0.3963927 0.3993384 0.4065735 0.4249331 0.4386552 0.4539363 0.4777933 0.4913133 0.4994931 0.5098108 0.5824933 0.5876040 0.6212803 0.6385361 0.8130521 0.8211720 0.8370218 0.8390348 0.8466680 0.8500053 0.8539482 0.8560755 0.8618852 0.8656947 0.8725325 0.8752870 0.8778202 0.8810910 0.8887325 0.8917190 0.9460774 0.9538443 0.9980704 1.0129303 1.0484922 1.0587971 1.0752219 1.0796600 1.1561700 1.1621366 1.2362760 1.2491491 1.2532909 1.2852144 1.3123441 1.3415470 1.4217655 1.4522844 1.4951781 1.5274876 1.5835747 1.6214657 1.6576099 1.7151567 1.7449244 1.7553682 1.8224229 1.8387359 1.8764567 1.8970052 1.9155195 1.9376517 1.9917707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 971.595 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.16667 570 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449329 -3.3441211 -3.3414579 -3.3406553 -3.3346662 -3.3344946 -1.9696152 -1.9695599 -1.9692211 -1.9692193 -1.9690798 -1.9690439 -1.9689229 -1.9689126 -1.9679829 -1.9679742 -1.7194610 -1.7161015 -0.8118052 -0.8007512 -0.5538377 -0.5398473 -0.5311814 -0.5212892 -0.4190257 -0.3983315 -0.1924805 -0.1712097 0.2405084 0.2501086 0.3035986 0.3062882 0.3436579 0.3525851 0.3674412 0.3736082 0.3959047 0.3975913 0.4068462 0.4253227 0.4385313 0.4536507 0.4779860 0.4918184 0.4993247 0.5098011 0.5822415 0.5863703 0.6203571 0.6385046 0.8128783 0.8240185 0.8382457 0.8405491 0.8461251 0.8505755 0.8535170 0.8564058 0.8619971 0.8659112 0.8715430 0.8753769 0.8775567 0.8823072 0.8883148 0.8947569 0.9494119 0.9537175 0.9981592 1.0057888 1.0483627 1.0612230 1.0750876 1.0790387 1.1461550 1.1558278 1.2140989 1.2498499 1.2551464 1.2812124 1.3242064 1.3623313 1.4222689 1.4564007 1.5107518 1.5192808 1.6023090 1.6225645 1.6625786 1.7070899 1.7475969 1.7535805 1.8201817 1.8321133 1.8669964 1.8720898 1.9186555 1.9333003 1.9952187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1380.572 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.25926 0.40741 0.25000 571 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449334 -3.3441211 -3.3414580 -3.3406554 -3.3346660 -3.3344947 -1.9696217 -1.9695621 -1.9692308 -1.9692162 -1.9690720 -1.9690568 -1.9689258 -1.9689121 -1.9679749 -1.9679675 -1.7194608 -1.7161019 -0.8118068 -0.8007516 -0.5539469 -0.5397973 -0.5311366 -0.5212575 -0.4190283 -0.3983572 -0.1922340 -0.1712913 0.2357837 0.2483807 0.3072945 0.3124826 0.3426571 0.3497501 0.3676446 0.3777631 0.3937647 0.3964529 0.4066243 0.4260635 0.4383088 0.4532988 0.4783085 0.4924591 0.4990656 0.5097925 0.5818613 0.5847302 0.6193293 0.6381886 0.8142845 0.8261114 0.8389676 0.8429568 0.8461712 0.8508246 0.8530503 0.8572557 0.8620394 0.8663354 0.8709251 0.8747299 0.8777487 0.8832044 0.8881439 0.8992599 0.9509017 0.9567286 0.9927360 1.0001039 1.0500956 1.0628701 1.0743813 1.0796506 1.1310482 1.1461467 1.1982604 1.2506618 1.2590867 1.2765662 1.3249287 1.3861178 1.4269130 1.4653301 1.5097066 1.5378594 1.6213416 1.6261044 1.6675860 1.6965673 1.7503726 1.7516174 1.8113351 1.8246345 1.8432255 1.8698035 1.9080325 1.9277297 1.9821554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2121.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 992.043 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.33333 572 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449337 -3.3441212 -3.3414580 -3.3406554 -3.3346660 -3.3344946 -1.9696217 -1.9695624 -1.9692291 -1.9692226 -1.9690652 -1.9690599 -1.9689265 -1.9689138 -1.9679742 -1.9679628 -1.7194605 -1.7161022 -0.8118082 -0.8007511 -0.5540541 -0.5397496 -0.5310904 -0.5212259 -0.4190298 -0.3983827 -0.1919837 -0.1713765 0.2319227 0.2464840 0.3100982 0.3196796 0.3410217 0.3473086 0.3681611 0.3820716 0.3902797 0.3962249 0.4056284 0.4270549 0.4380094 0.4529834 0.4786926 0.4930470 0.4987603 0.5097873 0.5814459 0.5831398 0.6185030 0.6376282 0.8168672 0.8273832 0.8390348 0.8443488 0.8471964 0.8501764 0.8539154 0.8577908 0.8624340 0.8664664 0.8710880 0.8740339 0.8780078 0.8838463 0.8889225 0.9048544 0.9503511 0.9622057 0.9809592 0.9987183 1.0526989 1.0636702 1.0747753 1.0812925 1.1136127 1.1361476 1.1893957 1.2512135 1.2625069 1.2732130 1.3237298 1.3947667 1.4351644 1.4844201 1.5085216 1.5617650 1.6262971 1.6445066 1.6635593 1.6912740 1.7491029 1.7529222 1.7947672 1.8162933 1.8282258 1.8744304 1.8929190 1.9234501 1.9493606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1025.641 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.40741 0.41667 573 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449337 -3.3441212 -3.3414579 -3.3406552 -3.3346665 -3.3344949 -1.9696242 -1.9695651 -1.9692303 -1.9692299 -1.9690633 -1.9690615 -1.9689183 -1.9689140 -1.9679883 -1.9679686 -1.7194603 -1.7161026 -0.8118091 -0.8007506 -0.5541322 -0.5397166 -0.5310558 -0.5212033 -0.4190313 -0.3984014 -0.1917982 -0.1714411 0.2294383 0.2450828 0.3123788 0.3250834 0.3393773 0.3456324 0.3689512 0.3849421 0.3877284 0.3961807 0.4041967 0.4279418 0.4377181 0.4527747 0.4790166 0.4934438 0.4984981 0.5097866 0.5811425 0.5819937 0.6179932 0.6370928 0.8195924 0.8275107 0.8388768 0.8450389 0.8480123 0.8491446 0.8549380 0.8582073 0.8628957 0.8660868 0.8713592 0.8738843 0.8781540 0.8842231 0.8901484 0.9099825 0.9502286 0.9659561 0.9714884 0.9968546 1.0532803 1.0677463 1.0762622 1.0829055 1.0975033 1.1287369 1.1849680 1.2516868 1.2635673 1.2722616 1.3226774 1.3953801 1.4393494 1.4971913 1.5257324 1.5703873 1.6354089 1.6530101 1.6610538 1.6891498 1.7471246 1.7501252 1.7828044 1.8039094 1.8281533 1.8792361 1.8819825 1.9176400 1.9249442 1.9870079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2102.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 940.998 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.25926 0.40741 0.50000 574 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449336 -3.3441211 -3.3414579 -3.3406551 -3.3346658 -3.3344951 -1.9696233 -1.9695629 -1.9692298 -1.9692127 -1.9690631 -1.9690542 -1.9689129 -1.9689124 -1.9679925 -1.9679543 -1.7194602 -1.7161026 -0.8118092 -0.8007504 -0.5541602 -0.5397042 -0.5310425 -0.5211945 -0.4190315 -0.3984083 -0.1917298 -0.1714652 0.2285848 0.2445721 0.3133117 0.3270585 0.3387845 0.3449392 0.3694152 0.3846245 0.3881097 0.3961902 0.4034350 0.4283046 0.4375927 0.4527044 0.4791483 0.4935841 0.4983971 0.5097901 0.5810675 0.5815429 0.6178223 0.6368781 0.8209883 0.8273304 0.8387921 0.8454587 0.8484037 0.8488134 0.8554758 0.8584862 0.8633167 0.8659622 0.8714680 0.8740599 0.8782655 0.8844517 0.8910505 0.9120990 0.9506631 0.9644292 0.9704176 0.9958055 1.0528900 1.0721886 1.0778751 1.0836479 1.0883759 1.1259800 1.1836151 1.2518952 1.2634634 1.2724076 1.3223016 1.3950458 1.4404007 1.4983521 1.5509818 1.5573911 1.6429770 1.6501525 1.6679022 1.6855518 1.7441807 1.7475894 1.7811027 1.7996598 1.8285485 1.8784009 1.8815768 1.9097216 1.9207313 1.9795624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2293.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 1011.556 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.181 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.44444 0.00000 575 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448233 -3.3443311 -3.3412528 -3.3407668 -3.3346324 -3.3345277 -1.9696068 -1.9695650 -1.9692420 -1.9692292 -1.9690865 -1.9690515 -1.9689311 -1.9689198 -1.9679941 -1.9679754 -1.7185891 -1.7165533 -0.8112927 -0.8047030 -0.5508131 -0.5420927 -0.5300885 -0.5236691 -0.4138141 -0.4013225 -0.1869613 -0.1737714 0.2449950 0.2461467 0.2980264 0.3019874 0.3486583 0.3551579 0.3719850 0.3747840 0.3979417 0.4032317 0.4068318 0.4196584 0.4407138 0.4494593 0.4784877 0.4866788 0.5002798 0.5078189 0.5803054 0.5839899 0.6240121 0.6342705 0.8138177 0.8171860 0.8373980 0.8383998 0.8481125 0.8496544 0.8531260 0.8549405 0.8624673 0.8643744 0.8744063 0.8756251 0.8791609 0.8812183 0.8871182 0.8900416 0.9444034 0.9481683 0.9962778 1.0114819 1.0548209 1.0613112 1.0784795 1.0795801 1.1573312 1.1629916 1.2442531 1.2504528 1.2680992 1.2834947 1.3106476 1.3422130 1.4325612 1.4513183 1.5103527 1.5504374 1.5799357 1.6267169 1.6506406 1.6937561 1.6964048 1.7288786 1.8402590 1.8406819 1.8878252 1.8999893 1.9328842 1.9435728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1254.092 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.44444 0.08333 576 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448228 -3.3443314 -3.3412526 -3.3407668 -3.3346318 -3.3345277 -1.9696024 -1.9695598 -1.9692298 -1.9692253 -1.9690782 -1.9690532 -1.9689307 -1.9689196 -1.9679804 -1.9679697 -1.7185892 -1.7165531 -0.8112928 -0.8047026 -0.5508362 -0.5420924 -0.5300719 -0.5236564 -0.4138162 -0.4013280 -0.1869070 -0.1737709 0.2427332 0.2460495 0.3000717 0.3030989 0.3485155 0.3547023 0.3724716 0.3749718 0.3975550 0.4027907 0.4070758 0.4196953 0.4407196 0.4493564 0.4786013 0.4869183 0.5002046 0.5078040 0.5800737 0.5834561 0.6236576 0.6341394 0.8137588 0.8187625 0.8379760 0.8388876 0.8480275 0.8502617 0.8531397 0.8551716 0.8625131 0.8645917 0.8739651 0.8759646 0.8788573 0.8818060 0.8873375 0.8907925 0.9455381 0.9483367 0.9961781 1.0097434 1.0542316 1.0625519 1.0781301 1.0789508 1.1537178 1.1600108 1.2426636 1.2503583 1.2585683 1.2813204 1.3224839 1.3467247 1.4328923 1.4555525 1.5138133 1.5480317 1.5859992 1.6276066 1.6523509 1.6885043 1.7011359 1.7284589 1.8364035 1.8426848 1.8782284 1.8923420 1.9341342 1.9467791 1.9921916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1003 128 allocate hpanel 1.0 MB dimensions 1003 128 allocate spanelus 1.0 MB dimensions 1003 128 allocate slen 1.0 MB dimensions 1003 128 allocate x2 1.0 MB dimensions 1003 128 allocate legendre 12.7 MB dimensions 1003 13 128 allocate al,bl (row) 0.3 MB dimensions 1003 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1003 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1003 2 allocate phsc 0.0 MB dimensions 1003 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2242.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 989.242 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.979 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.44444 0.16667 577 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448229 -3.3443317 -3.3412528 -3.3407669 -3.3346320 -3.3345280 -1.9696049 -1.9695750 -1.9692352 -1.9692299 -1.9690821 -1.9690520 -1.9689305 -1.9689195 -1.9679850 -1.9679779 -1.7185893 -1.7165535 -0.8112946 -0.8047040 -0.5509011 -0.5420930 -0.5300276 -0.5236247 -0.4138233 -0.4013455 -0.1867587 -0.1737705 0.2385417 0.2443338 0.3049711 0.3064460 0.3480182 0.3533014 0.3736838 0.3758911 0.3964214 0.4017836 0.4072735 0.4199064 0.4407166 0.4490921 0.4789280 0.4875513 0.4999846 0.5077640 0.5794182 0.5820013 0.6227715 0.6337126 0.8146643 0.8216322 0.8389935 0.8401243 0.8474364 0.8511233 0.8525025 0.8554695 0.8625202 0.8646828 0.8733634 0.8757881 0.8780741 0.8822582 0.8878411 0.8929047 0.9483328 0.9488680 0.9954062 1.0043349 1.0536541 1.0652503 1.0756527 1.0789073 1.1436889 1.1516894 1.2310280 1.2493818 1.2563455 1.2759477 1.3332671 1.3618779 1.4367162 1.4662365 1.5245200 1.5444017 1.5999045 1.6291021 1.6576114 1.6811390 1.7066441 1.7275474 1.8279691 1.8409635 1.8650390 1.8742799 1.9271555 1.9428067 1.9940908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.44444 0.25000 578 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448235 -3.3443315 -3.3412523 -3.3407665 -3.3346315 -3.3345282 -1.9696047 -1.9695744 -1.9692318 -1.9692187 -1.9690678 -1.9690594 -1.9689218 -1.9689154 -1.9679758 -1.9679739 -1.7185891 -1.7165537 -0.8112944 -0.8047049 -0.5509874 -0.5420927 -0.5299660 -0.5235808 -0.4138320 -0.4013671 -0.1865540 -0.1737715 0.2340772 0.2416775 0.3093822 0.3128509 0.3469370 0.3512066 0.3748543 0.3783312 0.3945931 0.4007099 0.4067006 0.4204587 0.4406786 0.4487772 0.4794407 0.4884049 0.4996509 0.5077113 0.5784676 0.5800322 0.6217300 0.6330116 0.8169102 0.8243512 0.8397780 0.8421044 0.8473817 0.8513359 0.8526285 0.8567334 0.8628216 0.8652920 0.8732218 0.8756705 0.8777345 0.8829898 0.8890239 0.8969884 0.9488679 0.9530679 0.9921521 0.9966832 1.0547531 1.0683644 1.0723296 1.0801744 1.1294663 1.1400293 1.2182472 1.2491547 1.2594565 1.2708310 1.3361689 1.3752807 1.4489072 1.4804360 1.5416304 1.5438417 1.6174318 1.6296277 1.6644649 1.6734480 1.7118518 1.7271814 1.8123978 1.8298356 1.8504685 1.8700391 1.9086750 1.9351672 1.9947247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1080.762 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.44444 0.33333 579 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448234 -3.3443316 -3.3412522 -3.3407666 -3.3346316 -3.3345280 -1.9696057 -1.9695733 -1.9692334 -1.9692254 -1.9690647 -1.9690609 -1.9689227 -1.9689136 -1.9679779 -1.9679705 -1.7185889 -1.7165539 -0.8112957 -0.8047050 -0.5510728 -0.5420943 -0.5299043 -0.5235373 -0.4138409 -0.4013884 -0.1863467 -0.1737749 0.2303294 0.2390870 0.3134275 0.3196811 0.3450442 0.3490566 0.3762147 0.3815249 0.3922978 0.3998897 0.4051899 0.4212534 0.4405904 0.4485103 0.4800206 0.4892431 0.4992658 0.5076563 0.5774297 0.5781040 0.6208383 0.6322086 0.8198160 0.8262258 0.8400801 0.8431959 0.8477036 0.8503477 0.8542927 0.8574532 0.8633756 0.8659061 0.8734344 0.8750759 0.8774975 0.8831130 0.8912391 0.9022162 0.9495124 0.9577398 0.9823694 0.9914863 1.0576370 1.0689234 1.0728576 1.0826766 1.1137019 1.1276541 1.2098019 1.2484897 1.2622268 1.2678367 1.3366423 1.3792312 1.4637213 1.4996084 1.5426072 1.5657648 1.6275829 1.6373445 1.6597086 1.6752723 1.7164532 1.7282106 1.7934207 1.8053816 1.8486630 1.8727041 1.8919831 1.9290504 1.9560721 1.9960448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1041.667 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.44444 0.41667 580 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448236 -3.3443317 -3.3412527 -3.3407667 -3.3346319 -3.3345280 -1.9696065 -1.9695724 -1.9692306 -1.9692261 -1.9690643 -1.9690623 -1.9689257 -1.9689193 -1.9679793 -1.9679710 -1.7185888 -1.7165541 -0.8112975 -0.8047049 -0.5511344 -0.5420962 -0.5298594 -0.5235058 -0.4138476 -0.4014043 -0.1861935 -0.1737789 0.2278828 0.2372682 0.3166673 0.3249081 0.3430029 0.3472696 0.3780157 0.3835752 0.3906630 0.3994333 0.4032668 0.4219411 0.4404922 0.4483453 0.4804996 0.4898491 0.4989420 0.5076143 0.5764692 0.5768673 0.6202595 0.6315762 0.8224726 0.8270982 0.8397802 0.8435799 0.8481306 0.8494713 0.8556383 0.8579606 0.8639770 0.8660574 0.8737538 0.8747796 0.8772287 0.8831597 0.8939774 0.9074774 0.9508387 0.9611413 0.9725444 0.9865103 1.0596867 1.0709024 1.0763256 1.0859729 1.0987819 1.1174090 1.2051314 1.2476304 1.2631859 1.2673745 1.3365813 1.3789170 1.4717232 1.5212749 1.5453528 1.5823957 1.6271011 1.6517406 1.6550273 1.6767799 1.7195050 1.7297945 1.7741223 1.7875361 1.8499073 1.8777400 1.8846605 1.9170517 1.9324799 1.9699409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1246.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.25926 0.44444 0.50000 581 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448236 -3.3443315 -3.3412531 -3.3407666 -3.3346314 -3.3345285 -1.9696062 -1.9695751 -1.9692417 -1.9692185 -1.9690622 -1.9690608 -1.9689280 -1.9689220 -1.9679878 -1.9679602 -1.7185888 -1.7165541 -0.8112981 -0.8047051 -0.5511572 -0.5420971 -0.5298431 -0.5234942 -0.4138494 -0.4014102 -0.1861370 -0.1737805 0.2270366 0.2366194 0.3179804 0.3269211 0.3421382 0.3464462 0.3792187 0.3835290 0.3905669 0.3993063 0.4022517 0.4222106 0.4404474 0.4482917 0.4806884 0.4900707 0.4988115 0.5076005 0.5760191 0.5765106 0.6200595 0.6313380 0.8237804 0.8271223 0.8395775 0.8437830 0.8482964 0.8491348 0.8561452 0.8581297 0.8641820 0.8661902 0.8737814 0.8747237 0.8770535 0.8831169 0.8952496 0.9097704 0.9523084 0.9610088 0.9693180 0.9839020 1.0599499 1.0731129 1.0808690 1.0880958 1.0891808 1.1129885 1.2036577 1.2472524 1.2631750 1.2676558 1.3365397 1.3784186 1.4739344 1.5301450 1.5496363 1.5849496 1.6291463 1.6486867 1.6657050 1.6732577 1.7205018 1.7301599 1.7648006 1.7819400 1.8506101 1.8809139 1.8869960 1.9016811 1.9300247 1.9590772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1064.563 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.968 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.48148 0.00000 582 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446851 -3.3445198 -3.3410674 -3.3409052 -3.3345964 -3.3345618 -1.9695761 -1.9695758 -1.9692456 -1.9692362 -1.9690778 -1.9690620 -1.9689331 -1.9689198 -1.9679706 -1.9679679 -1.7178041 -1.7171220 -0.8099731 -0.8077848 -0.5477779 -0.5448044 -0.5282520 -0.5260353 -0.4091267 -0.4049530 -0.1817694 -0.1773325 0.2436009 0.2439199 0.2994859 0.3007579 0.3518179 0.3538912 0.3750523 0.3769669 0.4010109 0.4051157 0.4081315 0.4135668 0.4429583 0.4457835 0.4801485 0.4828853 0.5024114 0.5051626 0.5798549 0.5811342 0.6270268 0.6304598 0.8144511 0.8155250 0.8382014 0.8385081 0.8495944 0.8498472 0.8531316 0.8538332 0.8631205 0.8637233 0.8752340 0.8755728 0.8806048 0.8817061 0.8868512 0.8885255 0.9436741 0.9446733 0.9997857 1.0056896 1.0595528 1.0621137 1.0795643 1.0796783 1.1578228 1.1603225 1.2452883 1.2475726 1.2750278 1.2800581 1.3263256 1.3382149 1.4385139 1.4453186 1.5360371 1.5522891 1.6016484 1.6351141 1.6479055 1.6701455 1.6719413 1.6956328 1.8431794 1.8450702 1.8910520 1.8970732 1.9481717 1.9527931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1440.597 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.25926 0.48148 0.08333 583 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446848 -3.3445200 -3.3410672 -3.3409045 -3.3345969 -3.3345621 -1.9695758 -1.9695735 -1.9692337 -1.9692282 -1.9690646 -1.9690622 -1.9689249 -1.9689166 -1.9679794 -1.9679763 -1.7178042 -1.7171222 -0.8099737 -0.8077850 -0.5477945 -0.5448138 -0.5282361 -0.5260216 -0.4091301 -0.4049578 -0.1817303 -0.1773117 0.2419750 0.2430723 0.3013026 0.3022608 0.3516771 0.3536771 0.3752494 0.3770573 0.4008769 0.4049062 0.4081066 0.4134566 0.4429562 0.4457301 0.4803216 0.4831067 0.5023499 0.5051292 0.5794732 0.5806388 0.6267099 0.6302141 0.8150210 0.8167147 0.8386152 0.8387084 0.8495678 0.8501824 0.8531750 0.8541157 0.8632197 0.8639490 0.8750243 0.8759870 0.8803866 0.8817332 0.8874349 0.8891820 0.9444936 0.9451959 0.9992355 1.0046106 1.0594861 1.0628293 1.0785622 1.0791403 1.1542404 1.1569198 1.2452263 1.2477845 1.2683755 1.2761207 1.3337017 1.3432611 1.4408872 1.4495770 1.5390636 1.5546492 1.6022985 1.6340955 1.6503517 1.6711986 1.6725102 1.6952126 1.8411044 1.8448264 1.8828784 1.8889012 1.9500301 1.9555298 1.9946386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1022.567 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.48148 0.16667 584 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446851 -3.3445204 -3.3410673 -3.3409046 -3.3345969 -3.3345623 -1.9695836 -1.9695786 -1.9692306 -1.9692281 -1.9690710 -1.9690604 -1.9689242 -1.9689166 -1.9679734 -1.9679700 -1.7178044 -1.7171224 -0.8099750 -0.8077861 -0.5478412 -0.5448402 -0.5281910 -0.5259821 -0.4091413 -0.4049720 -0.1816226 -0.1772543 0.2384587 0.2403954 0.3058669 0.3063421 0.3511471 0.3528912 0.3759883 0.3774784 0.4004674 0.4042750 0.4078753 0.4132355 0.4429473 0.4455990 0.4808089 0.4837174 0.5021668 0.5050231 0.5784037 0.5792665 0.6258865 0.6295288 0.8168798 0.8192753 0.8394814 0.8398506 0.8491763 0.8503466 0.8533465 0.8547675 0.8632446 0.8639554 0.8748625 0.8758798 0.8798229 0.8815923 0.8887737 0.8909108 0.9464407 0.9467513 0.9972363 1.0010034 1.0595325 1.0644585 1.0762249 1.0781960 1.1444565 1.1476539 1.2424605 1.2472906 1.2607181 1.2689492 1.3433606 1.3538694 1.4501745 1.4619743 1.5477860 1.5603955 1.6053962 1.6313396 1.6565810 1.6704501 1.6772533 1.6944897 1.8333851 1.8401742 1.8701523 1.8742252 1.9380790 1.9470049 1.9995767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1049.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 816.667 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.48148 0.25000 585 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446852 -3.3445204 -3.3410675 -3.3409046 -3.3345969 -3.3345625 -1.9695833 -1.9695785 -1.9692364 -1.9692304 -1.9690651 -1.9690624 -1.9689237 -1.9689228 -1.9679767 -1.9679721 -1.7178044 -1.7171225 -0.8099767 -0.8077869 -0.5479038 -0.5448756 -0.5281297 -0.5259281 -0.4091555 -0.4049902 -0.1814749 -0.1771766 0.2344301 0.2369692 0.3111371 0.3123517 0.3499549 0.3513774 0.3774051 0.3786145 0.3996811 0.4033091 0.4071365 0.4131606 0.4429300 0.4454504 0.4815239 0.4845720 0.5018883 0.5048607 0.5768907 0.5773652 0.6248625 0.6286024 0.8196291 0.8221720 0.8404660 0.8411379 0.8488811 0.8501467 0.8541855 0.8557311 0.8635894 0.8643946 0.8746043 0.8754924 0.8791788 0.8814283 0.8911734 0.8941572 0.9482381 0.9498808 0.9927413 0.9946566 1.0603594 1.0661997 1.0745504 1.0784473 1.1309454 1.1349017 1.2349278 1.2449848 1.2601922 1.2644739 1.3480141 1.3612216 1.4676648 1.4804829 1.5614067 1.5667154 1.6133239 1.6272826 1.6635547 1.6689254 1.6831985 1.6954023 1.8172482 1.8240275 1.8629778 1.8671732 1.9181849 1.9315590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1049.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 833.333 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.48148 0.33333 586 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446852 -3.3445206 -3.3410674 -3.3409044 -3.3345969 -3.3345623 -1.9695817 -1.9695755 -1.9692374 -1.9692330 -1.9690661 -1.9690611 -1.9689271 -1.9689220 -1.9679725 -1.9679707 -1.7178043 -1.7171225 -0.8099778 -0.8077873 -0.5479657 -0.5449107 -0.5280683 -0.5258744 -0.4091696 -0.4050081 -0.1813260 -0.1770998 0.2309273 0.2338482 0.3163169 0.3184820 0.3479606 0.3493458 0.3792851 0.3805867 0.3984363 0.4021777 0.4059576 0.4133056 0.4429076 0.4453406 0.4823035 0.4854560 0.5015700 0.5046824 0.5752823 0.5754715 0.6239330 0.6276882 0.8224674 0.8246170 0.8410737 0.8421298 0.8487232 0.8496091 0.8556147 0.8567148 0.8642054 0.8650214 0.8744340 0.8755611 0.8787373 0.8812628 0.8946953 0.8987053 0.9503513 0.9533157 0.9843506 0.9871549 1.0625983 1.0673723 1.0758736 1.0806259 1.1162134 1.1210903 1.2280986 1.2414221 1.2617425 1.2634950 1.3493927 1.3633316 1.4873121 1.5012360 1.5707984 1.5795260 1.6221769 1.6265432 1.6657778 1.6695193 1.6879058 1.6990905 1.7961651 1.8000252 1.8620665 1.8675595 1.9030594 1.9199403 1.9722300 1.9852880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.25926 0.48148 0.41667 587 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3446850 -3.3445204 -3.3410674 -3.3409048 -3.3345969 -3.3345622 -1.9695839 -1.9695755 -1.9692322 -1.9692298 -1.9690648 -1.9690610 -1.9689302 -1.9689216 -1.9679729 -1.9679689 -1.7178043 -1.7171227 -0.8099785 -0.8077888 -0.5480104 -0.5449365 -0.5280232 -0.5258346 -0.4091802 -0.4050214 -0.1812164 -0.1770437 0.2285997 0.2317262 0.3204116 0.3232583 0.3457981 0.3473226 0.3813158 0.3824641 0.3971276 0.4009485 0.4049644 0.4134896 0.4428875 0.4452876 0.4829208 0.4861272 0.5013041 0.5045312 0.5739338 0.5742012 0.6233002 0.6270321 0.8247711 0.8262191 0.8410124 0.8422762 0.8486366 0.8491552 0.8566352 0.8574254 0.8648884 0.8655707 0.8747585 0.8757840 0.8782876 0.8810617 0.8985949 0.9034573 0.9528191 0.9563968 0.9751810 0.9795945 1.0649001 1.0690141 1.0805009 1.0851060 1.1022245 1.1084181 1.2238985 1.2385908 1.2627213 1.2640285 1.3494926 1.3631155 1.5005582 1.5194081 1.5738004 1.5965928 1.6175022 1.6402623 1.6645399 1.6734834 1.6889945 1.7018289 1.7760709 1.7798468 1.8653772 1.8724772 1.8953494 1.9094183 1.9449656 1.9558148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1082.212 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.25926 0.48148 0.50000 588 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3446847 -3.3445204 -3.3410671 -3.3409045 -3.3345961 -3.3345624 -1.9695806 -1.9695677 -1.9692247 -1.9692157 -1.9690620 -1.9690579 -1.9689217 -1.9689186 -1.9679704 -1.9679571 -1.7178042 -1.7171226 -0.8099769 -0.8077889 -0.5480262 -0.5449450 -0.5280066 -0.5258199 -0.4091834 -0.4050261 -0.1811760 -0.1770233 0.2277885 0.2309796 0.3220622 0.3251567 0.3448103 0.3463620 0.3824984 0.3830274 0.3965763 0.4002791 0.4046258 0.4135727 0.4428812 0.4452742 0.4831601 0.4863823 0.5011988 0.5044791 0.5734167 0.5737548 0.6230778 0.6267992 0.8257419 0.8267828 0.8409356 0.8423302 0.8488458 0.8492241 0.8571763 0.8578112 0.8653257 0.8659617 0.8750606 0.8759941 0.8781948 0.8812046 0.9005442 0.9056834 0.9546605 0.9576610 0.9710081 0.9756875 1.0656551 1.0700985 1.0866528 1.0891972 1.0927838 1.1013485 1.2225022 1.2375762 1.2630079 1.2644155 1.3494285 1.3628140 1.5049270 1.5270274 1.5749936 1.6033759 1.6166917 1.6445708 1.6692243 1.6732548 1.6877526 1.7016593 1.7672458 1.7723986 1.8689293 1.8769414 1.8954069 1.8987687 1.9371028 1.9437268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1011.717 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.728 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.00000 589 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3451256 -3.3436542 -3.3419130 -3.3404574 -3.3347374 -3.3344267 -1.9696488 -1.9695767 -1.9692018 -1.9692014 -1.9691122 -1.9690340 -1.9689101 -1.9688997 -1.9679825 -1.9679690 -1.7214606 -1.7153891 -0.8112794 -0.7902063 -0.5597944 -0.5380684 -0.5305915 -0.5169192 -0.4307523 -0.3929419 -0.2057732 -0.1677796 0.2555519 0.2677230 0.2858999 0.3068830 0.3327098 0.3467091 0.3604230 0.3659824 0.3834595 0.4015869 0.4053182 0.4293093 0.4356947 0.4705763 0.4730796 0.4984623 0.5054461 0.5114280 0.5907026 0.5980558 0.6168131 0.6472271 0.8162447 0.8253157 0.8309104 0.8382729 0.8460759 0.8491382 0.8557201 0.8596393 0.8598599 0.8680947 0.8701236 0.8709725 0.8793129 0.8809091 0.8854042 0.8960824 0.9404972 0.9769170 1.0101090 1.0244550 1.0390628 1.0472564 1.0634465 1.0708383 1.1566308 1.1925229 1.2101180 1.2412835 1.2438045 1.2671530 1.3106457 1.3307910 1.3738238 1.4050065 1.4743806 1.5026237 1.6219714 1.6687777 1.6863234 1.6923584 1.7434599 1.7830757 1.8128997 1.8644901 1.8783369 1.8822122 1.9232531 1.9435276 1.9598669 1.9662575 1.9941332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1113.079 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.29630 0.08333 590 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451252 -3.3436538 -3.3419125 -3.3404575 -3.3347371 -3.3344275 -1.9696353 -1.9695657 -1.9692240 -1.9691864 -1.9690930 -1.9690439 -1.9689185 -1.9688887 -1.9679930 -1.9679706 -1.7214606 -1.7153890 -0.8112793 -0.7902044 -0.5598371 -0.5380170 -0.5305987 -0.5169179 -0.4307448 -0.3929492 -0.2056999 -0.1678387 0.2534433 0.2680117 0.2886176 0.3064199 0.3326469 0.3465863 0.3562118 0.3701266 0.3839394 0.4019522 0.4044918 0.4293315 0.4355089 0.4705466 0.4731049 0.4984539 0.5055066 0.5114102 0.5908244 0.5980439 0.6164044 0.6477096 0.8142386 0.8275538 0.8312596 0.8389468 0.8460807 0.8487447 0.8561409 0.8599473 0.8600190 0.8680072 0.8683110 0.8731454 0.8778354 0.8816632 0.8849345 0.8971493 0.9424332 0.9768965 1.0055142 1.0230563 1.0415782 1.0485964 1.0633750 1.0713009 1.1553496 1.1944329 1.2071114 1.2120157 1.2452587 1.2985563 1.3098753 1.3299057 1.3742705 1.4009536 1.4853737 1.4990897 1.6252645 1.6690925 1.6868540 1.6922858 1.7417583 1.7812048 1.8142617 1.8546050 1.8716478 1.8841845 1.9344134 1.9365199 1.9637399 1.9694877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 924.953 Mflops Seclr4(Backtransform (CPU)) : 0.070 353.580 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.29630 0.16667 591 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451252 -3.3436537 -3.3419127 -3.3404575 -3.3347371 -3.3344275 -1.9696347 -1.9695672 -1.9692193 -1.9691980 -1.9690937 -1.9690444 -1.9689194 -1.9688914 -1.9679890 -1.9679713 -1.7214603 -1.7153895 -0.8112803 -0.7902037 -0.5599529 -0.5378787 -0.5306150 -0.5169176 -0.4307261 -0.3929717 -0.2054980 -0.1680020 0.2489149 0.2688217 0.2943883 0.3057158 0.3324320 0.3462414 0.3504154 0.3757784 0.3852008 0.4020997 0.4029755 0.4293742 0.4349717 0.4704895 0.4731935 0.4984169 0.5056321 0.5113906 0.5911351 0.5980070 0.6154674 0.6487923 0.8114100 0.8303131 0.8320606 0.8408466 0.8463618 0.8485349 0.8563014 0.8598610 0.8599295 0.8655419 0.8688101 0.8753204 0.8759992 0.8827151 0.8847739 0.8996739 0.9475270 0.9767096 0.9944821 1.0207589 1.0469130 1.0503797 1.0629936 1.0723379 1.1520518 1.1762219 1.1991641 1.1999980 1.2482480 1.3079186 1.3242269 1.3424953 1.3753998 1.3961065 1.4903616 1.5110954 1.6334147 1.6698736 1.6885690 1.6907912 1.7382264 1.7758411 1.8143414 1.8368518 1.8626177 1.8896496 1.9215581 1.9433758 1.9784988 1.9795753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1431.954 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.29630 0.29630 0.25000 592 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451252 -3.3436542 -3.3419126 -3.3404578 -3.3347372 -3.3344270 -1.9696406 -1.9695815 -1.9692214 -1.9691949 -1.9690868 -1.9690461 -1.9689184 -1.9688941 -1.9679758 -1.9679620 -1.7214597 -1.7153903 -0.8112817 -0.7902030 -0.5601095 -0.5376918 -0.5306375 -0.5169171 -0.4307004 -0.3930036 -0.2052187 -0.1682291 0.2442439 0.2699852 0.2978764 0.3079990 0.3319914 0.3452719 0.3457646 0.3808566 0.3868208 0.3986579 0.4043088 0.4294045 0.4341967 0.4704119 0.4733865 0.4983643 0.5057028 0.5113642 0.5915623 0.5979517 0.6145601 0.6497793 0.8100768 0.8313199 0.8331982 0.8440296 0.8471144 0.8478562 0.8564299 0.8597256 0.8598491 0.8632892 0.8696068 0.8749908 0.8771233 0.8834441 0.8840634 0.9035343 0.9536443 0.9764483 0.9818950 1.0196548 1.0497599 1.0533536 1.0626281 1.0736212 1.1444173 1.1482184 1.1916077 1.2049985 1.2511940 1.3053471 1.3201488 1.3716148 1.3767557 1.4071784 1.4796948 1.5416996 1.6433123 1.6708159 1.6850507 1.6905420 1.7364989 1.7686999 1.8086629 1.8156210 1.8690552 1.8854056 1.9113593 1.9433573 1.9876262 1.9902220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1008.679 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.33333 593 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451252 -3.3436547 -3.3419121 -3.3404579 -3.3347380 -3.3344265 -1.9696406 -1.9695823 -1.9692205 -1.9692036 -1.9690620 -1.9690578 -1.9689155 -1.9688959 -1.9679776 -1.9679648 -1.7214592 -1.7153909 -0.8112835 -0.7902010 -0.5602635 -0.5375073 -0.5306599 -0.5169166 -0.4306744 -0.3930344 -0.2049351 -0.1684603 0.2405021 0.2712254 0.2972600 0.3139542 0.3312499 0.3414619 0.3452902 0.3848927 0.3883138 0.3948366 0.4056625 0.4294104 0.4333649 0.4703335 0.4736562 0.4983145 0.5056578 0.5113352 0.5920007 0.5978848 0.6140205 0.6502645 0.8105224 0.8306619 0.8347177 0.8466968 0.8468353 0.8484422 0.8568170 0.8595390 0.8598548 0.8614100 0.8702207 0.8751069 0.8788070 0.8834291 0.8836870 0.9078091 0.9557146 0.9740178 0.9762353 1.0209415 1.0459576 1.0601047 1.0624584 1.0747916 1.1179421 1.1448859 1.1842604 1.2105050 1.2534900 1.3028463 1.3151486 1.3773831 1.3779384 1.4445708 1.4699934 1.5668921 1.6533209 1.6719877 1.6783771 1.6902536 1.7366477 1.7641409 1.7894219 1.8037780 1.8701060 1.8857260 1.9102770 1.9391945 1.9784663 1.9919327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2339.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1031.807 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.29630 0.41667 594 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451250 -3.3436548 -3.3419133 -3.3404578 -3.3347375 -3.3344275 -1.9696415 -1.9695904 -1.9692182 -1.9692140 -1.9690680 -1.9690528 -1.9689284 -1.9688961 -1.9679995 -1.9679715 -1.7214590 -1.7153914 -0.8112855 -0.7901982 -0.5603755 -0.5373742 -0.5306758 -0.5169169 -0.4306545 -0.3930576 -0.2047246 -0.1686327 0.2381351 0.2721892 0.2960987 0.3190409 0.3303695 0.3393196 0.3449601 0.3875108 0.3892194 0.3918305 0.4066582 0.4294023 0.4327073 0.4702607 0.4739064 0.4982758 0.5055515 0.5113221 0.5923243 0.5978247 0.6138333 0.6503194 0.8119456 0.8290546 0.8361587 0.8456775 0.8482636 0.8494129 0.8565118 0.8595754 0.8597751 0.8602271 0.8699676 0.8763296 0.8802958 0.8823557 0.8834434 0.9113026 0.9505501 0.9743522 0.9760625 1.0252070 1.0395050 1.0624263 1.0673312 1.0755992 1.0979603 1.1426576 1.1793632 1.2144288 1.2549417 1.3010208 1.3113551 1.3782780 1.3787212 1.4633080 1.4838536 1.5710082 1.6626889 1.6751161 1.6851974 1.6861605 1.7352587 1.7531904 1.7695633 1.8033533 1.8560878 1.9052169 1.9107143 1.9327343 1.9614272 1.9930797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1037.998 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.29630 0.50000 595 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3451249 -3.3436550 -3.3419135 -3.3404573 -3.3347382 -3.3344273 -1.9696441 -1.9695928 -1.9692219 -1.9692207 -1.9690768 -1.9690459 -1.9689219 -1.9688946 -1.9680007 -1.9679810 -1.7214588 -1.7153916 -0.8112861 -0.7901978 -0.5604162 -0.5373260 -0.5306812 -0.5169172 -0.4306490 -0.3930660 -0.2046471 -0.1686965 0.2373318 0.2725556 0.2956298 0.3209864 0.3299543 0.3386735 0.3448390 0.3884218 0.3892848 0.3908901 0.4070220 0.4293976 0.4324595 0.4702397 0.4740048 0.4982617 0.5054966 0.5113120 0.5924468 0.5977994 0.6138124 0.6502792 0.8126764 0.8283253 0.8367920 0.8450080 0.8488809 0.8496423 0.8565774 0.8594073 0.8597782 0.8599890 0.8697808 0.8772895 0.8813003 0.8815661 0.8830958 0.9126085 0.9476658 0.9753851 0.9759259 1.0317792 1.0321228 1.0623846 1.0725611 1.0758897 1.0882179 1.1418365 1.1776761 1.2158682 1.2554514 1.3003394 1.3099648 1.3785213 1.3789830 1.4609311 1.5050329 1.5625825 1.6680972 1.6755204 1.6821809 1.7057657 1.7272869 1.7344028 1.7705731 1.8041697 1.8504755 1.9108864 1.9178712 1.9276679 1.9520456 1.9936315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5374.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2198.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 992.166 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.626 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.00000 596 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451365 -3.3439043 -3.3416689 -3.3404516 -3.3347109 -3.3344500 -1.9696144 -1.9695566 -1.9692160 -1.9691972 -1.9690823 -1.9690263 -1.9689090 -1.9688974 -1.9679762 -1.9679587 -1.7205436 -1.7154510 -0.8126853 -0.7955384 -0.5587883 -0.5386856 -0.5321178 -0.5186086 -0.4239873 -0.3928124 -0.2001705 -0.1678776 0.2508275 0.2604415 0.2869489 0.3048572 0.3386017 0.3551027 0.3627390 0.3677376 0.3881230 0.4033895 0.4046127 0.4312732 0.4357715 0.4650375 0.4718495 0.4970427 0.5005538 0.5118212 0.5824356 0.5963415 0.6097681 0.6409030 0.8156823 0.8230230 0.8323851 0.8382962 0.8464877 0.8496560 0.8559372 0.8594137 0.8610898 0.8674698 0.8720008 0.8723764 0.8805060 0.8805834 0.8863503 0.8927384 0.9435021 0.9700325 1.0144748 1.0163126 1.0448087 1.0530730 1.0699524 1.0714732 1.1622280 1.1890120 1.2185104 1.2428104 1.2513223 1.2804980 1.3198814 1.3367907 1.3873166 1.4164057 1.4812801 1.5045269 1.6112597 1.6498926 1.6794508 1.7236322 1.7453993 1.7625333 1.8315887 1.8679527 1.8694328 1.8912650 1.9144143 1.9286609 1.9570799 1.9726291 1.9837838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1057.095 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.33333 0.08333 597 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451369 -3.3439043 -3.3416696 -3.3404519 -3.3347107 -3.3344515 -1.9696185 -1.9695575 -1.9692269 -1.9692072 -1.9690950 -1.9690379 -1.9689197 -1.9689020 -1.9679792 -1.9679700 -1.7205438 -1.7154510 -0.8126862 -0.7955384 -0.5588272 -0.5386450 -0.5321238 -0.5186063 -0.4239806 -0.3928180 -0.2001017 -0.1679247 0.2486154 0.2607637 0.2895385 0.3046405 0.3384961 0.3549535 0.3588338 0.3717385 0.3884875 0.4025451 0.4050612 0.4313055 0.4355878 0.4649685 0.4718018 0.4970519 0.5006429 0.5118120 0.5825527 0.5962109 0.6092579 0.6411704 0.8136697 0.8256427 0.8326976 0.8387915 0.8463714 0.8494571 0.8558943 0.8591167 0.8608829 0.8673801 0.8696636 0.8738988 0.8784097 0.8818732 0.8860850 0.8936312 0.9450934 0.9697316 1.0086362 1.0169620 1.0461467 1.0542020 1.0699667 1.0716612 1.1611403 1.1879384 1.2158977 1.2228249 1.2497757 1.3065611 1.3194115 1.3368149 1.3877710 1.4134863 1.4916759 1.4994702 1.6167200 1.6502754 1.6802296 1.7229200 1.7432677 1.7613810 1.8332857 1.8553016 1.8674572 1.8878558 1.9207105 1.9297470 1.9594481 1.9753677 1.9908383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.988 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.16667 598 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451368 -3.3439042 -3.3416700 -3.3404520 -3.3347109 -3.3344518 -1.9696201 -1.9695555 -1.9692321 -1.9692158 -1.9690974 -1.9690453 -1.9689253 -1.9689036 -1.9679870 -1.9679745 -1.7205434 -1.7154515 -0.8126880 -0.7955373 -0.5589322 -0.5385324 -0.5321381 -0.5186001 -0.4239609 -0.3928334 -0.1999119 -0.1680544 0.2438575 0.2613717 0.2948422 0.3049856 0.3381538 0.3531538 0.3550648 0.3772606 0.3894285 0.4002229 0.4061782 0.4313943 0.4350849 0.4648105 0.4717091 0.4970695 0.5008565 0.5117966 0.5828789 0.5958645 0.6080663 0.6416955 0.8115878 0.8290601 0.8337663 0.8406014 0.8464531 0.8492060 0.8560072 0.8589480 0.8607953 0.8671614 0.8679984 0.8756708 0.8769375 0.8825176 0.8857712 0.8964533 0.9493592 0.9691232 0.9971263 1.0161571 1.0493373 1.0559897 1.0701040 1.0721844 1.1578344 1.1810980 1.1901877 1.2203936 1.2521430 1.3165482 1.3262239 1.3534322 1.3890845 1.4116852 1.4871848 1.5166577 1.6295940 1.6516851 1.6815150 1.7199911 1.7392118 1.7581405 1.8310223 1.8375790 1.8598295 1.8897127 1.9184182 1.9276207 1.9764741 1.9836352 1.9984924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1234.925 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.33333 0.25000 599 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451368 -3.3439047 -3.3416699 -3.3404521 -3.3347109 -3.3344511 -1.9696223 -1.9695614 -1.9692284 -1.9692110 -1.9690829 -1.9690448 -1.9689253 -1.9689052 -1.9679699 -1.9679664 -1.7205429 -1.7154521 -0.8126891 -0.7955356 -0.5590732 -0.5383790 -0.5321577 -0.5185904 -0.4239333 -0.3928549 -0.1996492 -0.1682349 0.2388963 0.2620171 0.2972808 0.3093550 0.3374657 0.3488201 0.3545084 0.3823731 0.3905823 0.3968040 0.4076264 0.4315047 0.4343607 0.4646296 0.4716502 0.4970716 0.5010471 0.5117818 0.5833260 0.5953780 0.6068113 0.6419925 0.8114099 0.8305474 0.8349809 0.8436967 0.8470909 0.8489157 0.8562840 0.8591691 0.8608163 0.8652108 0.8689617 0.8755600 0.8780379 0.8830807 0.8855347 0.9009333 0.9546924 0.9682959 0.9839580 1.0153196 1.0510474 1.0582817 1.0704050 1.0729009 1.1465423 1.1624446 1.1820530 1.2230874 1.2548724 1.3141670 1.3229169 1.3790207 1.3915816 1.4256977 1.4730065 1.5470928 1.6427770 1.6556966 1.6797236 1.7125674 1.7397761 1.7533659 1.8140577 1.8220289 1.8669839 1.8887876 1.9090644 1.9271280 1.9779737 1.9956762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 987.544 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.33333 600 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451365 -3.3439048 -3.3416695 -3.3404520 -3.3347114 -3.3344507 -1.9696153 -1.9695564 -1.9692270 -1.9692202 -1.9690692 -1.9690520 -1.9689235 -1.9688992 -1.9679714 -1.9679612 -1.7205425 -1.7154525 -0.8126908 -0.7955334 -0.5592120 -0.5382288 -0.5321770 -0.5185810 -0.4239052 -0.3928758 -0.1993825 -0.1684193 0.2348810 0.2625867 0.2968151 0.3163712 0.3363711 0.3457175 0.3541404 0.3865746 0.3911869 0.3933536 0.4089819 0.4316441 0.4335589 0.4644843 0.4716694 0.4970564 0.5011006 0.5117651 0.5837737 0.5948990 0.6058922 0.6418741 0.8130871 0.8304958 0.8360792 0.8468092 0.8475238 0.8488245 0.8563627 0.8593549 0.8607745 0.8635595 0.8700754 0.8756970 0.8795183 0.8833190 0.8854296 0.9062413 0.9563948 0.9686095 0.9738718 1.0155444 1.0477903 1.0632878 1.0711262 1.0736690 1.1240606 1.1570776 1.1771057 1.2266871 1.2570579 1.3119715 1.3180452 1.3859539 1.3946426 1.4587859 1.4634961 1.5736008 1.6496852 1.6642898 1.6741577 1.7041220 1.7450730 1.7485957 1.7902599 1.8143544 1.8734117 1.8805350 1.9055393 1.9289602 1.9665070 1.9980111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 912.106 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.33333 0.41667 601 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451363 -3.3439049 -3.3416694 -3.3404518 -3.3347111 -3.3344514 -1.9696140 -1.9695550 -1.9692273 -1.9692197 -1.9690633 -1.9690531 -1.9689204 -1.9688994 -1.9679900 -1.9679561 -1.7205422 -1.7154529 -0.8126914 -0.7955313 -0.5593128 -0.5381200 -0.5321907 -0.5185746 -0.4238845 -0.3928914 -0.1991845 -0.1685574 0.2323236 0.2629720 0.2961010 0.3220114 0.3352385 0.3440929 0.3539318 0.3889921 0.3894020 0.3929575 0.4098925 0.4318650 0.4328248 0.4643964 0.4717264 0.4970379 0.5010503 0.5117565 0.5841029 0.5945658 0.6053904 0.6415580 0.8154597 0.8292598 0.8371034 0.8469944 0.8487259 0.8494464 0.8563542 0.8595482 0.8609110 0.8623753 0.8704436 0.8767348 0.8810062 0.8831811 0.8849514 0.9107779 0.9513854 0.9696417 0.9715186 1.0170613 1.0425213 1.0680535 1.0736524 1.0743607 1.1051562 1.1549542 1.1738276 1.2296328 1.2583811 1.3108555 1.3140217 1.3876615 1.3966523 1.4510536 1.5027596 1.5788347 1.6534886 1.6700012 1.6819678 1.6959877 1.7423725 1.7455263 1.7740018 1.8132340 1.8556210 1.8889094 1.9062912 1.9340301 1.9529520 1.9927306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1010.101 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.33333 0.50000 602 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451368 -3.3439049 -3.3416698 -3.3404521 -3.3347114 -3.3344518 -1.9696182 -1.9695656 -1.9692419 -1.9692271 -1.9690608 -1.9690583 -1.9689236 -1.9689009 -1.9679941 -1.9679738 -1.7205422 -1.7154532 -0.8126920 -0.7955313 -0.5593502 -0.5380807 -0.5321966 -0.5185723 -0.4238779 -0.3928977 -0.1991115 -0.1686085 0.2314494 0.2631055 0.2958247 0.3241467 0.3347691 0.3436063 0.3538707 0.3877249 0.3903831 0.3931565 0.4101990 0.4322054 0.4322867 0.4643680 0.4717616 0.4970280 0.5010064 0.5117473 0.5842190 0.5944480 0.6052388 0.6413911 0.8165846 0.8283372 0.8372912 0.8464296 0.8493801 0.8495557 0.8563482 0.8595972 0.8608458 0.8618614 0.8704575 0.8773096 0.8814374 0.8829301 0.8842819 0.9125260 0.9482893 0.9689636 0.9726440 1.0182367 1.0397618 1.0692304 1.0743559 1.0777525 1.0959791 1.1543046 1.1726845 1.2307417 1.2588069 1.3111612 1.3118513 1.3881166 1.3973784 1.4478143 1.5275217 1.5673613 1.6543171 1.6798484 1.6886290 1.6917017 1.7315095 1.7425756 1.7740717 1.8138102 1.8468228 1.8923219 1.9069813 1.9374456 1.9460707 1.9902937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 996.503 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.982 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.00000 603 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451159 -3.3441395 -3.3414420 -3.3404774 -3.3346834 -3.3344763 -1.9696071 -1.9695489 -1.9692317 -1.9692304 -1.9690905 -1.9690426 -1.9689344 -1.9689146 -1.9679804 -1.9679611 -1.7196431 -1.7156028 -0.8136757 -0.8004298 -0.5570140 -0.5394872 -0.5330377 -0.5205992 -0.4179604 -0.3935742 -0.1944850 -0.1685626 0.2465030 0.2532255 0.2891043 0.3030185 0.3446120 0.3622542 0.3657623 0.3693660 0.3936127 0.4009510 0.4074825 0.4310194 0.4364829 0.4590776 0.4717599 0.4932460 0.4984539 0.5119331 0.5758042 0.5899292 0.6087169 0.6350650 0.8152080 0.8207886 0.8336910 0.8381670 0.8470234 0.8499440 0.8553188 0.8578441 0.8615177 0.8662480 0.8732339 0.8734950 0.8795380 0.8810078 0.8877711 0.8898170 0.9464464 0.9616059 1.0065954 1.0182084 1.0489488 1.0587866 1.0708192 1.0788865 1.1658112 1.1768085 1.2308992 1.2399132 1.2617073 1.2968919 1.3199208 1.3460860 1.4056013 1.4387369 1.4887565 1.5080492 1.5986637 1.6339948 1.6659178 1.7211793 1.7570866 1.7616641 1.8339524 1.8424913 1.8734028 1.8988147 1.9128759 1.9182520 1.9666310 1.9752590 1.9916261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1088.758 Mflops Seclr4(Backtransform (CPU)) : 0.030 834.947 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.37037 0.08333 604 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451158 -3.3441392 -3.3414421 -3.3404773 -3.3346825 -3.3344770 -1.9696057 -1.9695514 -1.9692360 -1.9692286 -1.9690846 -1.9690360 -1.9689368 -1.9689132 -1.9679753 -1.9679675 -1.7196431 -1.7156028 -0.8136757 -0.8004296 -0.5570476 -0.5394598 -0.5330376 -0.5205938 -0.4179535 -0.3935770 -0.1944215 -0.1685940 0.2442727 0.2535061 0.2914514 0.3031355 0.3444629 0.3601067 0.3646932 0.3727296 0.3937906 0.4002088 0.4079521 0.4310048 0.4364094 0.4589384 0.4717126 0.4934214 0.4984330 0.5119362 0.5758795 0.5895042 0.6083667 0.6351316 0.8136227 0.8235286 0.8342372 0.8387226 0.8471041 0.8500230 0.8553596 0.8579537 0.8616939 0.8664124 0.8715107 0.8750782 0.8786242 0.8816538 0.8874674 0.8910017 0.9478189 0.9612793 1.0052595 1.0148796 1.0497489 1.0599898 1.0704722 1.0793082 1.1642566 1.1749467 1.2256787 1.2332188 1.2564834 1.3128517 1.3217378 1.3480497 1.4058668 1.4375053 1.4979393 1.5019779 1.6060749 1.6343093 1.6675658 1.7188228 1.7562958 1.7605960 1.8307484 1.8475713 1.8626339 1.8895036 1.9105806 1.9302979 1.9675998 1.9800156 1.9946213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 970.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.37037 0.16667 605 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451159 -3.3441396 -3.3414418 -3.3404774 -3.3346828 -3.3344776 -1.9696073 -1.9695503 -1.9692408 -1.9692258 -1.9690922 -1.9690389 -1.9689354 -1.9689119 -1.9679866 -1.9679750 -1.7196430 -1.7156032 -0.8136756 -0.8004281 -0.5571396 -0.5393861 -0.5330367 -0.5205816 -0.4179353 -0.3935856 -0.1942469 -0.1686816 0.2395415 0.2536471 0.2961853 0.3045479 0.3439641 0.3559765 0.3643228 0.3777684 0.3942378 0.3980928 0.4091101 0.4309739 0.4362084 0.4585806 0.4716107 0.4938524 0.4983604 0.5119379 0.5760731 0.5883412 0.6075392 0.6351693 0.8125171 0.8273245 0.8355867 0.8401516 0.8467900 0.8499980 0.8552569 0.8582036 0.8616842 0.8668378 0.8697538 0.8759906 0.8779617 0.8823860 0.8868472 0.8939580 0.9514691 0.9604957 0.9985672 1.0098397 1.0517033 1.0620921 1.0696539 1.0804094 1.1581419 1.1705539 1.2018890 1.2350001 1.2569662 1.3136653 1.3313764 1.3665819 1.4070802 1.4386770 1.4872062 1.5212995 1.6231063 1.6352607 1.6714433 1.7121818 1.7544704 1.7577984 1.8248474 1.8424853 1.8599830 1.8695223 1.9125170 1.9327488 1.9764821 1.9881619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1246.575 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.37037 0.25000 606 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451159 -3.3441396 -3.3414418 -3.3404772 -3.3346829 -3.3344774 -1.9696079 -1.9695471 -1.9692327 -1.9692235 -1.9690746 -1.9690498 -1.9689263 -1.9689117 -1.9679746 -1.9679691 -1.7196426 -1.7156036 -0.8136766 -0.8004258 -0.5572630 -0.5392867 -0.5330335 -0.5205642 -0.4179105 -0.3935971 -0.1940050 -0.1688038 0.2345588 0.2534280 0.2984495 0.3100257 0.3429730 0.3523058 0.3642306 0.3827516 0.3943921 0.3953001 0.4104274 0.4309906 0.4359248 0.4581279 0.4715553 0.4943429 0.4982256 0.5119403 0.5763340 0.5867902 0.6066617 0.6349326 0.8134425 0.8294782 0.8366307 0.8431360 0.8472765 0.8500862 0.8555602 0.8587991 0.8616669 0.8668542 0.8690437 0.8758086 0.8790648 0.8830527 0.8866566 0.8987576 0.9553802 0.9602625 0.9862181 1.0071737 1.0533078 1.0633354 1.0695192 1.0820320 1.1445688 1.1661667 1.1840446 1.2385728 1.2592006 1.3104575 1.3297018 1.3908450 1.4110242 1.4513103 1.4716410 1.5503422 1.6352797 1.6441695 1.6724466 1.7048053 1.7516744 1.7552820 1.8122398 1.8302708 1.8522292 1.8715440 1.9093305 1.9276472 1.9688525 1.9963566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.37037 0.33333 607 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451156 -3.3441397 -3.3414412 -3.3404774 -3.3346829 -3.3344765 -1.9696088 -1.9695526 -1.9692255 -1.9692243 -1.9690613 -1.9690485 -1.9689251 -1.9689098 -1.9679675 -1.9679555 -1.7196422 -1.7156040 -0.8136765 -0.8004238 -0.5573841 -0.5391898 -0.5330301 -0.5205459 -0.4178848 -0.3936088 -0.1937594 -0.1689299 0.2304748 0.2530417 0.2988203 0.3172327 0.3414768 0.3498495 0.3643725 0.3870736 0.3909813 0.3954996 0.4113788 0.4311430 0.4355916 0.4577210 0.4715881 0.4947294 0.4980272 0.5119452 0.5765846 0.5853034 0.6059960 0.6344257 0.8159199 0.8300462 0.8374107 0.8462528 0.8478225 0.8500670 0.8556637 0.8591402 0.8619218 0.8657963 0.8701116 0.8759358 0.8802926 0.8833471 0.8863761 0.9046674 0.9546289 0.9638503 0.9738681 1.0052034 1.0518765 1.0641671 1.0722624 1.0838211 1.1265673 1.1623826 1.1750005 1.2424598 1.2607369 1.3083030 1.3258964 1.3995269 1.4168272 1.4574895 1.4829482 1.5773672 1.6372637 1.6586506 1.6672413 1.7027475 1.7475111 1.7552452 1.7932606 1.8219795 1.8473894 1.8782461 1.8961831 1.9268666 1.9521971 1.9972383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1258.447 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.37037 0.41667 608 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451158 -3.3441397 -3.3414413 -3.3404773 -3.3346829 -3.3344776 -1.9696087 -1.9695466 -1.9692365 -1.9692313 -1.9690601 -1.9690577 -1.9689268 -1.9689109 -1.9679902 -1.9679557 -1.7196421 -1.7156042 -0.8136777 -0.8004229 -0.5574731 -0.5391214 -0.5330277 -0.5205337 -0.4178667 -0.3936173 -0.1935775 -0.1690244 0.2278514 0.2526962 0.2989090 0.3228204 0.3400768 0.3485584 0.3647323 0.3874984 0.3903096 0.3958701 0.4117660 0.4314013 0.4352823 0.4574447 0.4716573 0.4949554 0.4978240 0.5119492 0.5767664 0.5842690 0.6056031 0.6339080 0.8188299 0.8292559 0.8377834 0.8473054 0.8485646 0.8498951 0.8557733 0.8592870 0.8620013 0.8647666 0.8706881 0.8767901 0.8809107 0.8841530 0.8861009 0.9100741 0.9510531 0.9655763 0.9678002 1.0036318 1.0484073 1.0651743 1.0779760 1.0851889 1.1102670 1.1596170 1.1710370 1.2456541 1.2609968 1.3078706 1.3224843 1.4018019 1.4200722 1.4483173 1.5215705 1.5851559 1.6401113 1.6543040 1.6799466 1.7007567 1.7438016 1.7515114 1.7813045 1.8186138 1.8476327 1.8652176 1.8960547 1.9294042 1.9386431 1.9858437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1029.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.37037 0.50000 609 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451162 -3.3441396 -3.3414412 -3.3404772 -3.3346827 -3.3344778 -1.9696070 -1.9695436 -1.9692397 -1.9692340 -1.9690597 -1.9690527 -1.9689260 -1.9689068 -1.9679876 -1.9679560 -1.7196420 -1.7156043 -0.8136780 -0.8004221 -0.5575051 -0.5390965 -0.5330266 -0.5205290 -0.4178600 -0.3936205 -0.1935103 -0.1690595 0.2269508 0.2525596 0.2989437 0.3249169 0.3395353 0.3481479 0.3649630 0.3861365 0.3914061 0.3960076 0.4118222 0.4315452 0.4351457 0.4573515 0.4716961 0.4950258 0.4977395 0.5119503 0.5768353 0.5839022 0.6054746 0.6336919 0.8203031 0.8286455 0.8380364 0.8473036 0.8490591 0.8498106 0.8561056 0.8595856 0.8622818 0.8642928 0.8708596 0.8773485 0.8810913 0.8846591 0.8861398 0.9123506 0.9488536 0.9633873 0.9689837 1.0030361 1.0467309 1.0656091 1.0824560 1.0858442 1.1020305 1.1585967 1.1699303 1.2469823 1.2608175 1.3081200 1.3210235 1.4023819 1.4211093 1.4449530 1.5502977 1.5702207 1.6403929 1.6590355 1.6869262 1.6976586 1.7416820 1.7454989 1.7819908 1.8175226 1.8482628 1.8558124 1.8992538 1.9308488 1.9332082 1.9787393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1346.801 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.29630 0.40741 0.00000 610 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450632 -3.3443557 -3.3412317 -3.3405334 -3.3346542 -3.3345044 -1.9695925 -1.9695543 -1.9692492 -1.9692382 -1.9690885 -1.9690466 -1.9689384 -1.9689181 -1.9679939 -1.9679670 -1.7187869 -1.7158578 -0.8141016 -0.8047043 -0.5546644 -0.5410385 -0.5328523 -0.5228222 -0.4126288 -0.3951423 -0.1889428 -0.1699686 0.2429436 0.2471922 0.2914627 0.3012702 0.3503179 0.3632568 0.3712688 0.3737036 0.3967913 0.4014518 0.4095110 0.4280161 0.4381233 0.4536667 0.4721302 0.4877589 0.4991641 0.5113902 0.5710985 0.5820790 0.6107428 0.6298106 0.8151800 0.8190466 0.8349358 0.8379548 0.8483021 0.8501620 0.8544785 0.8568083 0.8621852 0.8654069 0.8749916 0.8750650 0.8794091 0.8809482 0.8877551 0.8886602 0.9473987 0.9538167 1.0009623 1.0195514 1.0521844 1.0624834 1.0734572 1.0848568 1.1665257 1.1665621 1.2380157 1.2387746 1.2719366 1.3084076 1.3198584 1.3549850 1.4260791 1.4608636 1.4993653 1.5151689 1.5919537 1.6268547 1.6522172 1.6932894 1.7520253 1.7520860 1.8249114 1.8388576 1.8804585 1.8914680 1.9236326 1.9249117 1.9729727 1.9843863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 916.784 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.667 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.40741 0.08333 611 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450631 -3.3443559 -3.3412317 -3.3405335 -3.3346536 -3.3345046 -1.9695934 -1.9695533 -1.9692474 -1.9692401 -1.9690841 -1.9690384 -1.9689421 -1.9689206 -1.9679766 -1.9679666 -1.7187869 -1.7158577 -0.8141016 -0.8047043 -0.5546926 -0.5410278 -0.5328444 -0.5228146 -0.4126236 -0.3951431 -0.1888861 -0.1699827 0.2408403 0.2472468 0.2935547 0.3017578 0.3501301 0.3614751 0.3723034 0.3747332 0.3964107 0.4011941 0.4100130 0.4279583 0.4381318 0.4534745 0.4721170 0.4880068 0.4991021 0.5113945 0.5710703 0.5814946 0.6104640 0.6297208 0.8141632 0.8215442 0.8355322 0.8384045 0.8480907 0.8507194 0.8544176 0.8569964 0.8623280 0.8655541 0.8735504 0.8761995 0.8789170 0.8815334 0.8873895 0.8898699 0.9485621 0.9535834 1.0001208 1.0160618 1.0527658 1.0638229 1.0726323 1.0851719 1.1624529 1.1661840 1.2329797 1.2392090 1.2651301 1.3095888 1.3296450 1.3583642 1.4263640 1.4619205 1.5047313 1.5111605 1.5994187 1.6274350 1.6545390 1.6912294 1.7512843 1.7525140 1.8227002 1.8391637 1.8717038 1.8860038 1.9211866 1.9320343 1.9718684 1.9912101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.40741 0.16667 612 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450631 -3.3443559 -3.3412316 -3.3405332 -3.3346540 -3.3345050 -1.9695922 -1.9695451 -1.9692438 -1.9692391 -1.9690771 -1.9690444 -1.9689357 -1.9689202 -1.9679846 -1.9679745 -1.7187868 -1.7158580 -0.8141023 -0.8047028 -0.5547701 -0.5409994 -0.5328211 -0.5227962 -0.4126088 -0.3951456 -0.1887307 -0.1700224 0.2364001 0.2466561 0.2978630 0.3040649 0.3494961 0.3582272 0.3729302 0.3783219 0.3952180 0.4005888 0.4111597 0.4278755 0.4381466 0.4529636 0.4721155 0.4886405 0.4989207 0.5114035 0.5709811 0.5799105 0.6097816 0.6293970 0.8141515 0.8252600 0.8369873 0.8397543 0.8478011 0.8510168 0.8542368 0.8574854 0.8623130 0.8659092 0.8722225 0.8766100 0.8790854 0.8824798 0.8868268 0.8925146 0.9517059 0.9529517 0.9966857 1.0078937 1.0542352 1.0668233 1.0704169 1.0861664 1.1535442 1.1625522 1.2177037 1.2420918 1.2623510 1.3058326 1.3389176 1.3750887 1.4283201 1.4663625 1.4969454 1.5258765 1.6162769 1.6288325 1.6609831 1.6854531 1.7493266 1.7536957 1.8182234 1.8337084 1.8570460 1.8761187 1.9193411 1.9307854 1.9803842 1.9929966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4129.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1048.706 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.40741 0.25000 613 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450632 -3.3443556 -3.3412315 -3.3405333 -3.3346536 -3.3345049 -1.9695945 -1.9695445 -1.9692418 -1.9692249 -1.9690666 -1.9690507 -1.9689367 -1.9689172 -1.9679751 -1.9679707 -1.7187866 -1.7158583 -0.8141029 -0.8047012 -0.5548743 -0.5409611 -0.5327888 -0.5227703 -0.4125883 -0.3951493 -0.1885158 -0.1700788 0.2316320 0.2454549 0.3005343 0.3098808 0.3482013 0.3552826 0.3734551 0.3827026 0.3931518 0.3999940 0.4121940 0.4279860 0.4381250 0.4522931 0.4722079 0.4894191 0.4986314 0.5114197 0.5708252 0.5777736 0.6090077 0.6288074 0.8159524 0.8279562 0.8379817 0.8424072 0.8476383 0.8512624 0.8544363 0.8583564 0.8625869 0.8667406 0.8716162 0.8761433 0.8797632 0.8833095 0.8868719 0.8968609 0.9520559 0.9561139 0.9875557 1.0006836 1.0557778 1.0670631 1.0706736 1.0883263 1.1409770 1.1567242 1.2033715 1.2459464 1.2636051 1.3013991 1.3389462 1.3926852 1.4353946 1.4774607 1.4867892 1.5512560 1.6277521 1.6383754 1.6639168 1.6822300 1.7466084 1.7554496 1.8106243 1.8258617 1.8342198 1.8778020 1.9121820 1.9239087 1.9754190 1.9931059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 965.760 Mflops Seclr4(Backtransform (CPU)) : 0.030 825.021 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.40741 0.33333 614 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450631 -3.3443559 -3.3412311 -3.3405332 -3.3346537 -3.3345042 -1.9695959 -1.9695432 -1.9692358 -1.9692320 -1.9690608 -1.9690550 -1.9689271 -1.9689161 -1.9679672 -1.9679542 -1.7187863 -1.7158585 -0.8141025 -0.8046997 -0.5549765 -0.5409247 -0.5327560 -0.5227445 -0.4125679 -0.3951532 -0.1882981 -0.1701383 0.2276536 0.2441435 0.3020062 0.3167120 0.3463129 0.3532587 0.3743640 0.3864672 0.3907187 0.3996079 0.4125109 0.4284644 0.4380367 0.4516507 0.4723949 0.4900978 0.4982945 0.5114454 0.5706489 0.5756825 0.6083714 0.6280809 0.8188849 0.8292499 0.8385774 0.8451827 0.8480211 0.8508935 0.8553785 0.8589458 0.8628491 0.8669077 0.8715967 0.8763699 0.8802027 0.8839490 0.8875493 0.9027888 0.9509438 0.9605415 0.9748582 0.9953171 1.0557683 1.0640473 1.0759927 1.0914504 1.1267179 1.1503797 1.1942855 1.2500625 1.2640465 1.2989238 1.3370829 1.3975246 1.4445729 1.4764206 1.5049413 1.5773897 1.6284993 1.6501718 1.6592553 1.6904126 1.7436874 1.7573085 1.7962322 1.8139034 1.8238572 1.8843803 1.8961318 1.9214971 1.9483161 1.9961362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2154.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1308.286 Mflops Seclr4(Backtransform (CPU)) : 0.140 177.502 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.40741 0.41667 615 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450632 -3.3443559 -3.3412311 -3.3405334 -3.3346536 -3.3345048 -1.9696033 -1.9695384 -1.9692383 -1.9692354 -1.9690621 -1.9690583 -1.9689274 -1.9689203 -1.9679794 -1.9679567 -1.7187862 -1.7158587 -0.8141030 -0.8046988 -0.5550514 -0.5408997 -0.5327317 -0.5227262 -0.4125534 -0.3951560 -0.1881367 -0.1701835 0.2250699 0.2431633 0.3029890 0.3218999 0.3446374 0.3520438 0.3756773 0.3862405 0.3911500 0.3994185 0.4121749 0.4290918 0.4379056 0.4511976 0.4725920 0.4905237 0.4980069 0.5114653 0.5705183 0.5741731 0.6079659 0.6274777 0.8218243 0.8292249 0.8387191 0.8465980 0.8484699 0.8499993 0.8561356 0.8591990 0.8633676 0.8664234 0.8720085 0.8771084 0.8804298 0.8840661 0.8887552 0.9086996 0.9498987 0.9630994 0.9649015 0.9906022 1.0536503 1.0633396 1.0830450 1.0942520 1.1131668 1.1456308 1.1896722 1.2540656 1.2623449 1.2985541 1.3354880 1.3966938 1.4495660 1.4718551 1.5387693 1.5899005 1.6293456 1.6376918 1.6761298 1.6960457 1.7415007 1.7560484 1.7811346 1.8062152 1.8233585 1.8775672 1.8933069 1.9219679 1.9277550 1.9734236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.40741 0.50000 616 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450631 -3.3443559 -3.3412312 -3.3405336 -3.3346535 -3.3345050 -1.9696013 -1.9695343 -1.9692446 -1.9692305 -1.9690617 -1.9690534 -1.9689319 -1.9689235 -1.9679880 -1.9679497 -1.7187861 -1.7158588 -0.8141041 -0.8046985 -0.5550787 -0.5408913 -0.5327229 -0.5227192 -0.4125481 -0.3951568 -0.1880772 -0.1702006 0.2241792 0.2428028 0.3033557 0.3238447 0.3439933 0.3515968 0.3765076 0.3849746 0.3921600 0.3993583 0.4119073 0.4293881 0.4378370 0.4510336 0.4726789 0.4906638 0.4978946 0.5114714 0.5704799 0.5736203 0.6078285 0.6272483 0.8234256 0.8287697 0.8387606 0.8470379 0.8486642 0.8494078 0.8564480 0.8593456 0.8635653 0.8661590 0.8721808 0.8775576 0.8804418 0.8841178 0.8897498 0.9113921 0.9494741 0.9594995 0.9653544 0.9885544 1.0524552 1.0634274 1.0881728 1.0954043 1.1057176 1.1438766 1.1882450 1.2566757 1.2603198 1.2987317 1.3348839 1.3958882 1.4510508 1.4703524 1.5700023 1.5732131 1.6324685 1.6344487 1.6852929 1.6954347 1.7414825 1.7512047 1.7780640 1.8046512 1.8232569 1.8692545 1.8983772 1.9196840 1.9235712 1.9612938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.00000 617 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449788 -3.3445508 -3.3410417 -3.3406187 -3.3346229 -3.3345332 -1.9695744 -1.9695458 -1.9692505 -1.9692427 -1.9690741 -1.9690465 -1.9689377 -1.9689235 -1.9679645 -1.9679621 -1.7179993 -1.7162242 -0.8138444 -0.8082348 -0.5519329 -0.5433412 -0.5316366 -0.5251805 -0.4079417 -0.3974233 -0.1837654 -0.1721892 0.2405110 0.2428048 0.2937230 0.2995234 0.3552291 0.3627817 0.3737110 0.3793385 0.3975424 0.4068234 0.4098633 0.4232328 0.4399814 0.4489772 0.4731464 0.4825270 0.5012900 0.5098840 0.5685620 0.5753375 0.6137231 0.6251280 0.8155118 0.8177041 0.8361371 0.8380620 0.8506639 0.8509975 0.8535773 0.8558108 0.8628590 0.8647032 0.8767611 0.8767923 0.8801458 0.8813449 0.8862353 0.8883593 0.9456671 0.9477985 1.0016406 1.0175610 1.0553395 1.0629045 1.0783092 1.0880010 1.1605016 1.1646435 1.2392573 1.2407457 1.2817051 1.3048001 1.3327220 1.3591718 1.4422290 1.4680424 1.5177819 1.5312388 1.5956395 1.6284417 1.6422042 1.6671968 1.7104147 1.7283955 1.8359387 1.8409687 1.8760388 1.9013476 1.9328281 1.9348503 1.9768004 1.9972869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 942.792 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.29630 0.44444 0.08333 618 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449788 -3.3445506 -3.3410417 -3.3406193 -3.3346239 -3.3345333 -1.9695773 -1.9695485 -1.9692506 -1.9692455 -1.9690731 -1.9690452 -1.9689414 -1.9689233 -1.9679735 -1.9679647 -1.7179996 -1.7162245 -0.8138452 -0.8082362 -0.5519561 -0.5433431 -0.5316256 -0.5251727 -0.4079379 -0.3974230 -0.1837183 -0.1721857 0.2387072 0.2424663 0.2955521 0.3003888 0.3550187 0.3618087 0.3747070 0.3795249 0.3972979 0.4063988 0.4105298 0.4231172 0.4400050 0.4487913 0.4732036 0.4827867 0.5012153 0.5098739 0.5683785 0.5747332 0.6134606 0.6249375 0.8152358 0.8197047 0.8365662 0.8382308 0.8496527 0.8515478 0.8534221 0.8560226 0.8629251 0.8648141 0.8756832 0.8773215 0.8798277 0.8817323 0.8863092 0.8890475 0.9464496 0.9479131 1.0005466 1.0146211 1.0558936 1.0641448 1.0771926 1.0877644 1.1573747 1.1628252 1.2379424 1.2418950 1.2749477 1.3024210 1.3404210 1.3627993 1.4433144 1.4715838 1.5198297 1.5305839 1.5995644 1.6301484 1.6444501 1.6660908 1.7117078 1.7280095 1.8320275 1.8416611 1.8691955 1.8944983 1.9342935 1.9379938 1.9737701 1.9975732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1033.592 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.16667 619 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449790 -3.3445507 -3.3410417 -3.3406192 -3.3346238 -3.3345337 -1.9695828 -1.9695578 -1.9692468 -1.9692373 -1.9690697 -1.9690523 -1.9689403 -1.9689225 -1.9679775 -1.9679673 -1.7179996 -1.7162247 -0.8138454 -0.8082360 -0.5520182 -0.5433474 -0.5315926 -0.5251481 -0.4079270 -0.3974223 -0.1835885 -0.1721761 0.2347935 0.2410036 0.2995602 0.3033644 0.3542788 0.3595966 0.3768736 0.3803705 0.3966783 0.4055655 0.4117713 0.4229005 0.4400652 0.4482919 0.4733907 0.4834786 0.5009991 0.5098554 0.5678609 0.5730842 0.6128019 0.6243969 0.8162261 0.8230697 0.8379544 0.8393720 0.8489047 0.8524419 0.8529892 0.8567851 0.8629768 0.8650239 0.8748411 0.8771931 0.8798540 0.8825827 0.8863141 0.8910966 0.9476016 0.9492936 0.9968737 1.0068429 1.0572574 1.0666650 1.0750726 1.0878009 1.1493601 1.1575529 1.2320572 1.2447335 1.2680574 1.2964232 1.3476598 1.3745583 1.4485004 1.4809317 1.5211275 1.5360802 1.6095719 1.6319186 1.6527141 1.6638137 1.7153077 1.7272113 1.8227615 1.8384319 1.8563631 1.8850071 1.9249781 1.9361601 1.9792605 1.9997954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1155.946 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.44444 0.25000 620 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449787 -3.3445507 -3.3410418 -3.3406193 -3.3346238 -3.3345337 -1.9695874 -1.9695517 -1.9692444 -1.9692390 -1.9690624 -1.9690525 -1.9689379 -1.9689277 -1.9679770 -1.9679756 -1.7179994 -1.7162249 -0.8138463 -0.8082351 -0.5521019 -0.5433537 -0.5315473 -0.5251148 -0.4079115 -0.3974198 -0.1834092 -0.1721645 0.2304392 0.2388411 0.3029581 0.3089725 0.3527484 0.3572434 0.3788014 0.3825033 0.3958835 0.4046445 0.4125295 0.4229387 0.4401195 0.4476321 0.4737302 0.4843791 0.5006696 0.5098328 0.5671119 0.5708212 0.6120098 0.6236145 0.8186462 0.8260829 0.8391371 0.8415873 0.8483712 0.8516518 0.8543263 0.8576290 0.8632261 0.8657256 0.8743706 0.8769403 0.8799304 0.8830975 0.8872857 0.8947914 0.9479698 0.9524948 0.9890187 0.9972507 1.0585050 1.0666963 1.0756001 1.0899073 1.1386816 1.1496847 1.2227902 1.2482672 1.2668903 1.2904658 1.3490038 1.3838798 1.4607450 1.4938781 1.5192498 1.5535016 1.6190910 1.6348416 1.6553434 1.6711719 1.7203866 1.7267010 1.8092564 1.8242062 1.8477471 1.8816615 1.9087759 1.9261463 1.9863520 1.9971269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2265.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 984.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.33333 621 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449787 -3.3445508 -3.3410418 -3.3406194 -3.3346237 -3.3345333 -1.9695846 -1.9695562 -1.9692428 -1.9692411 -1.9690629 -1.9690575 -1.9689392 -1.9689267 -1.9679761 -1.9679655 -1.7179992 -1.7162251 -0.8138468 -0.8082341 -0.5521846 -0.5433607 -0.5315019 -0.5250812 -0.4078960 -0.3974180 -0.1832279 -0.1721549 0.2267186 0.2367238 0.3056408 0.3150508 0.3505755 0.3553290 0.3805177 0.3849672 0.3952659 0.4038035 0.4122198 0.4234841 0.4401214 0.4470058 0.4741713 0.4852234 0.5002957 0.5098131 0.5663135 0.5685509 0.6113158 0.6227955 0.8216888 0.8279663 0.8397878 0.8437330 0.8483025 0.8504829 0.8559057 0.8583746 0.8638326 0.8665655 0.8743940 0.8769199 0.8798895 0.8831248 0.8894328 0.9001333 0.9483898 0.9559131 0.9770313 0.9883387 1.0587269 1.0637161 1.0809635 1.0945560 1.1268408 1.1408329 1.2150149 1.2516684 1.2662208 1.2874333 1.3486630 1.3852255 1.4744439 1.5053179 1.5255363 1.5763881 1.6161135 1.6443810 1.6546861 1.6848493 1.7256018 1.7273920 1.7934509 1.8024248 1.8451472 1.8839165 1.8922693 1.9191799 1.9573259 1.9914076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1041.667 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.44444 0.41667 622 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3449792 -3.3445507 -3.3410419 -3.3406192 -3.3346238 -3.3345336 -1.9695884 -1.9695561 -1.9692440 -1.9692407 -1.9690620 -1.9690587 -1.9689357 -1.9689266 -1.9679767 -1.9679695 -1.7179992 -1.7162253 -0.8138472 -0.8082331 -0.5522447 -0.5433663 -0.5314688 -0.5250570 -0.4078852 -0.3974168 -0.1830940 -0.1721488 0.2242691 0.2352244 0.3075576 0.3196018 0.3486953 0.3539088 0.3825320 0.3857977 0.3953902 0.4032517 0.4112141 0.4241965 0.4400776 0.4465751 0.4745615 0.4858053 0.4999872 0.5098014 0.5657249 0.5668642 0.6108570 0.6221798 0.8243779 0.8288132 0.8398242 0.8449734 0.8484233 0.8495748 0.8568671 0.8589043 0.8644551 0.8666890 0.8746726 0.8776213 0.8798673 0.8830158 0.8921910 0.9060837 0.9492402 0.9582178 0.9660746 0.9803366 1.0574831 1.0622229 1.0888271 1.0999255 1.1149858 1.1331884 1.2103129 1.2544888 1.2641698 1.2871850 1.3482780 1.3833574 1.4827471 1.5064873 1.5475947 1.5970181 1.6050731 1.6413017 1.6707074 1.6922201 1.7277204 1.7303903 1.7742723 1.7892792 1.8439191 1.8805402 1.8916496 1.9140498 1.9328182 1.9608760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1039.806 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.44444 0.50000 623 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3449793 -3.3445507 -3.3410424 -3.3406191 -3.3346235 -3.3345340 -1.9695905 -1.9695587 -1.9692571 -1.9692295 -1.9690638 -1.9690624 -1.9689366 -1.9689337 -1.9679854 -1.9679585 -1.7179992 -1.7162253 -0.8138487 -0.8082329 -0.5522667 -0.5433686 -0.5314565 -0.5250483 -0.4078814 -0.3974165 -0.1830447 -0.1721469 0.2234187 0.2346867 0.3082691 0.3213067 0.3479651 0.3533328 0.3845602 0.3846291 0.3957384 0.4030762 0.4106411 0.4245092 0.4400479 0.4464244 0.4747182 0.4860112 0.4998641 0.5097986 0.5655386 0.5662072 0.6106949 0.6219544 0.8257490 0.8287059 0.8397261 0.8452241 0.8485311 0.8490898 0.8571040 0.8591680 0.8645998 0.8666735 0.8746887 0.8779608 0.8798473 0.8828437 0.8937471 0.9089162 0.9504458 0.9567349 0.9631737 0.9765797 1.0566400 1.0620453 1.0948117 1.1030046 1.1071767 1.1298409 1.2087493 1.2558285 1.2628188 1.2874551 1.3481574 1.3822840 1.4854347 1.5060074 1.5631208 1.5930459 1.6086137 1.6377971 1.6846627 1.6891552 1.7280920 1.7318940 1.7645666 1.7856663 1.8435425 1.8765897 1.8993245 1.9071574 1.9273010 1.9454570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1049.869 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.48148 0.00000 624 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448644 -3.3447210 -3.3408751 -3.3407335 -3.3345930 -3.3345628 -1.9695628 -1.9695529 -1.9692544 -1.9692517 -1.9690745 -1.9690497 -1.9689393 -1.9689222 -1.9679682 -1.9679595 -1.7173010 -1.7167064 -0.8128127 -0.8109481 -0.5490105 -0.5460814 -0.5297729 -0.5275515 -0.4038536 -0.4003440 -0.1791529 -0.1752613 0.2395305 0.2402493 0.2958039 0.2977222 0.3589525 0.3614053 0.3766729 0.3793950 0.4022857 0.4074923 0.4122732 0.4176619 0.4421918 0.4451364 0.4750890 0.4782048 0.5042761 0.5073772 0.5683648 0.5706406 0.6171506 0.6209380 0.8160734 0.8167203 0.8371273 0.8374959 0.8516716 0.8521454 0.8530112 0.8543870 0.8635171 0.8639639 0.8773498 0.8775520 0.8816100 0.8816277 0.8855807 0.8867624 0.9437427 0.9442417 1.0065643 1.0127054 1.0584752 1.0612042 1.0835263 1.0872871 1.1592880 1.1614961 1.2402942 1.2410461 1.2904466 1.2980718 1.3463644 1.3561153 1.4530636 1.4623900 1.5385630 1.5446513 1.6117778 1.6314133 1.6360371 1.6453137 1.6835734 1.6993365 1.8371314 1.8406606 1.8887227 1.8991384 1.9431519 1.9444530 1.9805195 1.9903342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2248.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1143.557 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.48148 0.08333 625 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448646 -3.3447209 -3.3408753 -3.3407338 -3.3345937 -3.3345634 -1.9695653 -1.9695607 -1.9692601 -1.9692572 -1.9690677 -1.9690656 -1.9689403 -1.9689305 -1.9679776 -1.9679739 -1.7173012 -1.7167066 -0.8128140 -0.8109493 -0.5490278 -0.5460921 -0.5297619 -0.5275418 -0.4038511 -0.4003425 -0.1791177 -0.1752408 0.2381713 0.2394099 0.2973453 0.2989412 0.3586846 0.3609333 0.3771053 0.3795345 0.4023745 0.4075803 0.4123034 0.4174879 0.4421654 0.4450184 0.4752307 0.4784239 0.5042120 0.5073421 0.5680081 0.5701222 0.6168948 0.6206988 0.8165495 0.8180295 0.8373887 0.8377948 0.8509644 0.8521763 0.8530325 0.8544818 0.8634539 0.8640785 0.8770338 0.8772923 0.8810402 0.8818416 0.8855908 0.8872642 0.9442325 0.9447307 1.0049673 1.0104804 1.0592366 1.0622353 1.0823734 1.0864531 1.1566045 1.1591955 1.2408474 1.2421945 1.2849888 1.2941983 1.3511378 1.3596724 1.4558870 1.4664442 1.5404263 1.5467013 1.6090870 1.6291140 1.6402981 1.6512059 1.6839523 1.6989982 1.8341361 1.8390180 1.8831046 1.8933704 1.9440201 1.9474037 1.9763837 1.9866755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1027.403 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.48148 0.16667 626 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448644 -3.3447207 -3.3408750 -3.3407336 -3.3345935 -3.3345633 -1.9695597 -1.9695566 -1.9692449 -1.9692403 -1.9690603 -1.9690577 -1.9689351 -1.9689283 -1.9679697 -1.9679673 -1.7173013 -1.7167067 -0.8128134 -0.8109485 -0.5490730 -0.5461190 -0.5297280 -0.5275117 -0.4038429 -0.4003372 -0.1790208 -0.1751846 0.2349694 0.2370480 0.3010981 0.3023800 0.3577872 0.3595794 0.3784168 0.3801235 0.4026413 0.4076787 0.4123742 0.4170337 0.4421059 0.4447194 0.4756500 0.4790346 0.5040370 0.5072526 0.5670121 0.5687034 0.6162327 0.6200608 0.8185262 0.8208429 0.8387281 0.8390595 0.8503072 0.8516555 0.8542704 0.8556179 0.8636753 0.8643796 0.8769137 0.8773733 0.8808344 0.8821577 0.8870559 0.8891330 0.9453498 0.9462755 1.0001360 1.0041073 1.0608785 1.0643077 1.0804881 1.0852987 1.1496284 1.1530376 1.2411918 1.2446914 1.2759994 1.2861740 1.3572512 1.3670748 1.4656120 1.4783449 1.5455130 1.5519922 1.6073387 1.6228352 1.6537936 1.6608658 1.6857869 1.6984491 1.8254763 1.8318897 1.8749792 1.8852791 1.9302819 1.9380409 1.9838684 1.9935609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1162.587 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.852 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.29630 0.48148 0.25000 627 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448641 -3.3447209 -3.3408748 -3.3407336 -3.3345937 -3.3345635 -1.9695637 -1.9695504 -1.9692496 -1.9692462 -1.9690613 -1.9690591 -1.9689337 -1.9689269 -1.9679749 -1.9679730 -1.7173012 -1.7167068 -0.8128135 -0.8109490 -0.5491350 -0.5461561 -0.5296826 -0.5274715 -0.4038320 -0.4003302 -0.1788879 -0.1751084 0.2312021 0.2340185 0.3053391 0.3074086 0.3560772 0.3576342 0.3803559 0.3814972 0.4030214 0.4075033 0.4122200 0.4165405 0.4420260 0.4443300 0.4762761 0.4798766 0.5037657 0.5071151 0.5655952 0.5667265 0.6153965 0.6192111 0.8214047 0.8239183 0.8400949 0.8409396 0.8495362 0.8506258 0.8554866 0.8567945 0.8640952 0.8648943 0.8768458 0.8773153 0.8803826 0.8818213 0.8893153 0.8921671 0.9467275 0.9485969 0.9916699 0.9945957 1.0616673 1.0646637 1.0812994 1.0867250 1.1400857 1.1442258 1.2385696 1.2467285 1.2709458 1.2792692 1.3597071 1.3715759 1.4822874 1.4959862 1.5490634 1.5615786 1.6089717 1.6203873 1.6642512 1.6735091 1.6899352 1.6989455 1.8110709 1.8169212 1.8716729 1.8814820 1.9086379 1.9187153 1.9995546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 998.028 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.29630 0.48148 0.33333 628 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448641 -3.3447210 -3.3408750 -3.3407335 -3.3345933 -3.3345632 -1.9695637 -1.9695552 -1.9692463 -1.9692429 -1.9690581 -1.9690528 -1.9689342 -1.9689302 -1.9679689 -1.9679685 -1.7173012 -1.7167068 -0.8128144 -0.8109485 -0.5491962 -0.5461931 -0.5296367 -0.5274308 -0.4038209 -0.4003238 -0.1787539 -0.1750325 0.2278794 0.2312302 0.3092500 0.3124820 0.3538348 0.3555504 0.3824132 0.3835504 0.4034347 0.4071327 0.4113291 0.4164049 0.4419432 0.4439811 0.4769803 0.4807381 0.5034611 0.5069632 0.5641187 0.5647061 0.6146295 0.6183880 0.8243002 0.8263863 0.8412942 0.8425933 0.8490712 0.8498499 0.8569208 0.8578210 0.8648469 0.8657148 0.8771700 0.8776976 0.8799854 0.8815451 0.8928082 0.8966962 0.9483518 0.9511392 0.9801107 0.9837485 1.0610580 1.0627856 1.0867420 1.0921510 1.1293284 1.1341082 1.2339605 1.2470191 1.2693639 1.2764773 1.3599268 1.3719273 1.5004880 1.5159337 1.5486335 1.5729407 1.6096533 1.6287100 1.6685019 1.6872568 1.6940314 1.7030779 1.7938421 1.7970383 1.8717059 1.8813327 1.8909321 1.9051371 1.9729803 1.9840503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1303.272 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.29630 0.48148 0.41667 629 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3448643 -3.3447211 -3.3408754 -3.3407336 -3.3345934 -3.3345633 -1.9695691 -1.9695574 -1.9692471 -1.9692408 -1.9690647 -1.9690610 -1.9689364 -1.9689319 -1.9679685 -1.9679648 -1.7173012 -1.7167069 -0.8128147 -0.8109482 -0.5492408 -0.5462204 -0.5296034 -0.5274015 -0.4038139 -0.4003193 -0.1786554 -0.1749774 0.2256532 0.2293184 0.3121062 0.3162359 0.3519110 0.3538103 0.3842602 0.3852524 0.4037128 0.4071430 0.4097385 0.4165555 0.4418733 0.4437546 0.4775486 0.4813828 0.5032050 0.5068360 0.5629983 0.5631988 0.6141018 0.6178041 0.8265320 0.8279983 0.8415666 0.8432452 0.8487144 0.8490861 0.8577342 0.8584554 0.8654137 0.8662107 0.8773924 0.8783653 0.8795996 0.8810732 0.8970137 0.9019918 0.9502616 0.9534558 0.9689552 0.9734479 1.0599142 1.0613213 1.0950531 1.0999252 1.1181623 1.1240157 1.2302574 1.2460729 1.2689014 1.2765462 1.3595417 1.3707025 1.5138483 1.5334164 1.5469623 1.5757494 1.6171060 1.6387909 1.6743828 1.6932233 1.6978868 1.7070274 1.7765122 1.7803422 1.8704504 1.8814968 1.8882125 1.8998263 1.9416889 1.9501284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1051.865 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.29630 0.48148 0.50000 630 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3448645 -3.3447209 -3.3408752 -3.3407338 -3.3345928 -3.3345636 -1.9695669 -1.9695597 -1.9692378 -1.9692359 -1.9690653 -1.9690600 -1.9689339 -1.9689330 -1.9679696 -1.9679569 -1.7173012 -1.7167069 -0.8128142 -0.8109481 -0.5492567 -0.5462298 -0.5295915 -0.5273904 -0.4038109 -0.4003178 -0.1786194 -0.1749573 0.2248745 0.2286432 0.3131714 0.3176378 0.3511512 0.3531036 0.3851252 0.3858135 0.4037678 0.4080140 0.4081953 0.4166495 0.4418442 0.4436823 0.4777717 0.4816234 0.5031063 0.5067877 0.5625915 0.5626321 0.6139151 0.6175974 0.8275035 0.8284193 0.8414833 0.8433569 0.8488888 0.8491543 0.8580856 0.8587206 0.8658098 0.8664084 0.8776066 0.8790075 0.8790333 0.8810283 0.8991410 0.9046516 0.9521089 0.9542921 0.9639676 0.9683405 1.0593468 1.0609386 1.1018729 1.1063245 1.1093771 1.1179161 1.2289437 1.2455182 1.2688817 1.2768612 1.3593601 1.3700368 1.5190626 1.5389583 1.5486458 1.5731333 1.6241496 1.6409461 1.6860933 1.6864881 1.7020991 1.7060297 1.7686000 1.7742830 1.8694010 1.8813022 1.8954092 1.8970378 1.9289294 1.9338431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1506.079 Mflops Seclr4(Backtransform (CPU)) : 0.030 838.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.33333 0.33333 0.00000 631 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3451782 -3.3441463 -3.3414368 -3.3404164 -3.3346890 -3.3344704 -1.9695898 -1.9695524 -1.9692497 -1.9692229 -1.9690932 -1.9690286 -1.9689264 -1.9689119 -1.9679779 -1.9679489 -1.7197050 -1.7154336 -0.8143018 -0.8003120 -0.5581538 -0.5392302 -0.5337627 -0.5203540 -0.4175647 -0.3919752 -0.1950990 -0.1677149 0.2460120 0.2550092 0.2858183 0.3031439 0.3444803 0.3631566 0.3671751 0.3696095 0.3917059 0.4014118 0.4077408 0.4337670 0.4351528 0.4636730 0.4670012 0.4951952 0.4969008 0.5123971 0.5734310 0.5973677 0.5976379 0.6338553 0.8158912 0.8212973 0.8325189 0.8379976 0.8474727 0.8502546 0.8558608 0.8586157 0.8618067 0.8662139 0.8726656 0.8731665 0.8794222 0.8826020 0.8858836 0.8905196 0.9472115 0.9653165 1.0109795 1.0158238 1.0514482 1.0602040 1.0646706 1.0801681 1.1670990 1.1923784 1.2130883 1.2358250 1.2620588 1.3005760 1.3425455 1.3522043 1.3955222 1.4169962 1.4897953 1.5040592 1.6118095 1.6352849 1.6921077 1.7221735 1.7293181 1.7593100 1.8480975 1.8695220 1.8728683 1.8868492 1.8995488 1.9283463 1.9335786 1.9695429 1.9846043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1017.812 Mflops Seclr4(Backtransform (CPU)) : 0.030 841.667 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.33333 0.08333 632 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451781 -3.3441457 -3.3414367 -3.3404167 -3.3346885 -3.3344717 -1.9695897 -1.9695520 -1.9692460 -1.9692346 -1.9690860 -1.9690469 -1.9689353 -1.9689065 -1.9679828 -1.9679709 -1.7197052 -1.7154335 -0.8143016 -0.8003108 -0.5581889 -0.5391955 -0.5337708 -0.5203498 -0.4175555 -0.3919766 -0.1950369 -0.1677500 0.2439374 0.2551715 0.2882499 0.3030549 0.3443484 0.3624631 0.3630983 0.3744655 0.3920217 0.4006336 0.4083000 0.4338189 0.4349470 0.4636420 0.4667923 0.4953756 0.4968853 0.5123860 0.5735616 0.5966492 0.5976155 0.6339311 0.8138548 0.8247133 0.8327450 0.8385028 0.8472503 0.8495260 0.8558520 0.8588395 0.8614891 0.8666242 0.8709618 0.8747223 0.8784316 0.8830931 0.8853490 0.8912819 0.9485704 0.9651694 1.0065023 1.0149448 1.0524595 1.0612675 1.0642648 1.0808140 1.1666566 1.1895482 1.2143021 1.2229185 1.2577520 1.3197237 1.3422399 1.3524240 1.3962347 1.4146008 1.4978805 1.4999115 1.6183208 1.6359954 1.6932649 1.7201788 1.7278283 1.7584769 1.8505198 1.8577010 1.8651547 1.8895282 1.9010945 1.9247009 1.9467927 1.9732080 1.9861960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4790.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1023.931 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.33333 0.16667 633 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451781 -3.3441459 -3.3414370 -3.3404169 -3.3346888 -3.3344720 -1.9695926 -1.9695479 -1.9692453 -1.9692323 -1.9690972 -1.9690470 -1.9689442 -1.9689074 -1.9679883 -1.9679722 -1.7197048 -1.7154339 -0.8143023 -0.8003088 -0.5582845 -0.5390994 -0.5337903 -0.5203411 -0.4175303 -0.3919815 -0.1948652 -0.1678470 0.2392502 0.2556213 0.2927661 0.3040864 0.3439007 0.3573360 0.3629506 0.3801013 0.3928442 0.3984328 0.4097721 0.4339464 0.4343644 0.4635859 0.4662705 0.4958005 0.4968390 0.5123792 0.5739346 0.5948167 0.5975603 0.6339941 0.8123619 0.8293143 0.8335009 0.8399631 0.8476248 0.8494156 0.8559266 0.8590008 0.8614742 0.8672253 0.8685910 0.8767718 0.8768046 0.8840088 0.8851641 0.8939419 0.9522372 0.9645901 0.9951163 1.0127640 1.0549401 1.0629632 1.0633519 1.0823557 1.1654911 1.1787975 1.2009453 1.2176047 1.2578735 1.3368959 1.3415903 1.3627527 1.3982739 1.4161861 1.4834373 1.5244612 1.6337947 1.6379048 1.6939135 1.7167828 1.7241456 1.7563244 1.8370520 1.8457194 1.8600269 1.8942091 1.9041576 1.9167988 1.9717154 1.9807104 1.9849373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 959.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 829.925 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.33333 0.25000 634 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451779 -3.3441459 -3.3414357 -3.3404169 -3.3346886 -3.3344712 -1.9695929 -1.9695361 -1.9692360 -1.9692224 -1.9690718 -1.9690452 -1.9689273 -1.9689043 -1.9679685 -1.9679614 -1.7197044 -1.7154343 -0.8143008 -0.8003064 -0.5584123 -0.5389686 -0.5338164 -0.5203280 -0.4174953 -0.3919880 -0.1946277 -0.1679823 0.2341959 0.2562539 0.2941493 0.3093032 0.3429855 0.3533257 0.3628175 0.3851657 0.3938509 0.3951657 0.4117526 0.4335208 0.4340994 0.4635237 0.4656949 0.4962102 0.4967815 0.5123730 0.5744515 0.5926126 0.5974872 0.6337973 0.8130912 0.8317380 0.8347405 0.8431704 0.8484636 0.8491964 0.8565562 0.8597906 0.8615138 0.8665527 0.8688339 0.8764125 0.8788083 0.8847700 0.8851863 0.8987245 0.9570191 0.9638315 0.9808483 1.0103519 1.0554258 1.0623511 1.0658195 1.0842190 1.1572922 1.1640218 1.1896899 1.2221362 1.2599363 1.3341367 1.3407761 1.3770491 1.4014542 1.4384084 1.4664036 1.5550162 1.6404230 1.6518055 1.6848011 1.7192562 1.7207018 1.7536466 1.8209155 1.8223712 1.8684534 1.9027135 1.9049948 1.9076503 1.9763668 1.9855544 1.9856415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1023.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.798 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.33333 0.33333 635 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451775 -3.3441461 -3.3414355 -3.3404169 -3.3346895 -3.3344706 -1.9695927 -1.9695344 -1.9692364 -1.9692352 -1.9690650 -1.9690557 -1.9689282 -1.9689045 -1.9679713 -1.9679602 -1.7197040 -1.7154347 -0.8143023 -0.8003043 -0.5585388 -0.5388411 -0.5338427 -0.5203151 -0.4174600 -0.3919946 -0.1943868 -0.1681214 0.2300345 0.2569051 0.2931733 0.3164863 0.3415955 0.3508388 0.3628374 0.3892266 0.3912145 0.3948964 0.4137288 0.4325965 0.4342230 0.4634525 0.4652618 0.4964049 0.4967206 0.5123621 0.5749654 0.5907009 0.5974116 0.6333149 0.8154645 0.8316771 0.8360409 0.8466791 0.8485359 0.8494941 0.8563704 0.8601468 0.8612258 0.8646151 0.8702640 0.8767219 0.8801171 0.8846723 0.8849486 0.9046407 0.9591448 0.9630716 0.9691571 1.0081500 1.0514946 1.0614950 1.0719077 1.0858381 1.1349359 1.1626148 1.1843420 1.2267389 1.2619886 1.3283628 1.3399882 1.3809573 1.4056226 1.4503102 1.4774371 1.5833138 1.6426720 1.6680914 1.6681185 1.7131007 1.7304583 1.7518139 1.7953652 1.8149063 1.8738160 1.8841257 1.9117751 1.9150236 1.9714861 1.9779731 1.9854365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 988 2 allocate phsc 0.0 MB dimensions 988 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5357.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2296.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 989.159 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.794 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.33333 0.41667 636 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451774 -3.3441457 -3.3414353 -3.3404166 -3.3346885 -3.3344712 -1.9695884 -1.9695223 -1.9692339 -1.9692234 -1.9690511 -1.9690506 -1.9689146 -1.9689028 -1.9679819 -1.9679424 -1.7197038 -1.7154349 -0.8143024 -0.8003023 -0.5586306 -0.5387481 -0.5338614 -0.5203054 -0.4174338 -0.3919994 -0.1942080 -0.1682253 0.2273613 0.2573958 0.2920890 0.3221461 0.3402695 0.3496719 0.3630652 0.3878385 0.3918965 0.3955536 0.4151786 0.4318632 0.4342958 0.4633944 0.4650477 0.4964169 0.4966787 0.5123636 0.5753436 0.5894759 0.5973487 0.6328164 0.8186046 0.8302478 0.8372627 0.8483146 0.8487807 0.8504759 0.8566693 0.8605997 0.8614237 0.8635816 0.8710116 0.8787331 0.8814933 0.8842722 0.8850372 0.9101785 0.9521726 0.9625260 0.9682304 1.0069435 1.0466172 1.0609620 1.0795788 1.0869760 1.1171648 1.1617064 1.1816530 1.2302179 1.2634307 1.3239030 1.3394295 1.3819970 1.4105352 1.4374489 1.5192156 1.5911217 1.6435573 1.6614885 1.6812685 1.7057231 1.7355954 1.7525148 1.7770648 1.8143695 1.8589773 1.8762491 1.9201948 1.9268157 1.9648378 1.9670810 1.9868579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 843.214 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.33333 0.50000 637 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3451775 -3.3441461 -3.3414354 -3.3404176 -3.3346891 -3.3344717 -1.9695923 -1.9695357 -1.9692423 -1.9692348 -1.9690634 -1.9690544 -1.9689212 -1.9689060 -1.9679865 -1.9679660 -1.7197037 -1.7154352 -0.8143027 -0.8003015 -0.5586644 -0.5387149 -0.5338688 -0.5203026 -0.4174245 -0.3920020 -0.1941419 -0.1682641 0.2264417 0.2575784 0.2916621 0.3242894 0.3397297 0.3493407 0.3632253 0.3864246 0.3928327 0.3957853 0.4157077 0.4315697 0.4343184 0.4633701 0.4649862 0.4963811 0.4966585 0.5123532 0.5754755 0.5890582 0.5973242 0.6325966 0.8200409 0.8290256 0.8375260 0.8477341 0.8494249 0.8507734 0.8565990 0.8607102 0.8611979 0.8627526 0.8709766 0.8798085 0.8821142 0.8831201 0.8850218 0.9124016 0.9480605 0.9622883 0.9688192 1.0066088 1.0444567 1.0607651 1.0844843 1.0873206 1.1087894 1.1613390 1.1807980 1.2314818 1.2639420 1.3222278 1.3392066 1.3822646 1.4136581 1.4315129 1.5474374 1.5765165 1.6440659 1.6663512 1.6880798 1.7002911 1.7337074 1.7516268 1.7745076 1.8150958 1.8467669 1.8768304 1.9261354 1.9315978 1.9589902 1.9607437 1.9921901 1.9993462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1005.647 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.00000 638 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451864 -3.3443688 -3.3412208 -3.3404132 -3.3346654 -3.3344918 -1.9695790 -1.9695322 -1.9692578 -1.9692383 -1.9690882 -1.9690265 -1.9689366 -1.9689188 -1.9679746 -1.9679492 -1.7188888 -1.7155000 -0.8155144 -0.8046863 -0.5567014 -0.5398887 -0.5348601 -0.5223807 -0.4119335 -0.3919938 -0.1900124 -0.1680765 0.2417700 0.2489002 0.2868146 0.3014858 0.3505461 0.3694594 0.3712085 0.3721982 0.3953057 0.4001196 0.4108403 0.4330967 0.4362316 0.4588639 0.4662486 0.4896986 0.4972999 0.5127871 0.5659961 0.5854991 0.5996832 0.6274356 0.8164068 0.8200556 0.8330157 0.8379543 0.8484402 0.8506421 0.8556013 0.8583530 0.8623163 0.8657211 0.8741971 0.8746630 0.8789982 0.8835612 0.8868395 0.8886139 0.9501767 0.9584281 1.0048347 1.0181164 1.0558551 1.0616322 1.0677521 1.0887879 1.1706038 1.1770436 1.2233430 1.2298575 1.2738475 1.3199037 1.3519548 1.3678178 1.4101950 1.4331681 1.4983152 1.5052603 1.6069018 1.6173105 1.6851820 1.6934197 1.7588495 1.7593335 1.8411337 1.8510419 1.8722747 1.8787952 1.9170318 1.9174960 1.9360067 1.9576974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 828.341 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.08333 639 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451863 -3.3443687 -3.3412208 -3.3404132 -3.3346649 -3.3344929 -1.9695786 -1.9695308 -1.9692518 -1.9692426 -1.9690833 -1.9690364 -1.9689356 -1.9689160 -1.9679711 -1.9679661 -1.7188890 -1.7154999 -0.8155142 -0.8046856 -0.5567323 -0.5398650 -0.5348642 -0.5223756 -0.4119236 -0.3919920 -0.1899566 -0.1680978 0.2398426 0.2490008 0.2888928 0.3015747 0.3503634 0.3653416 0.3714870 0.3762943 0.3952598 0.3997134 0.4114836 0.4329466 0.4362526 0.4587357 0.4660452 0.4899348 0.4972757 0.5127849 0.5661019 0.5848057 0.5995679 0.6273693 0.8146029 0.8235854 0.8333332 0.8383171 0.8484931 0.8504114 0.8556089 0.8585635 0.8620966 0.8660370 0.8725894 0.8761338 0.8785307 0.8837151 0.8865426 0.8894056 0.9513072 0.9582074 1.0024201 1.0150201 1.0563009 1.0616569 1.0683540 1.0896863 1.1699565 1.1749243 1.2226849 1.2249121 1.2681093 1.3326766 1.3515373 1.3692711 1.4105714 1.4321639 1.4985858 1.5076965 1.6141068 1.6185963 1.6864024 1.6917199 1.7571013 1.7588233 1.8373605 1.8528147 1.8667552 1.8734819 1.9099549 1.9229728 1.9471652 1.9622393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1317.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 834.947 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.37037 0.16667 640 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451863 -3.3443685 -3.3412203 -3.3404133 -3.3346651 -3.3344932 -1.9695831 -1.9695274 -1.9692486 -1.9692371 -1.9690754 -1.9690451 -1.9689318 -1.9689149 -1.9679844 -1.9679690 -1.7188887 -1.7155002 -0.8155143 -0.8046836 -0.5568164 -0.5397986 -0.5348749 -0.5223640 -0.4118963 -0.3919879 -0.1898028 -0.1681574 0.2354085 0.2491770 0.2926092 0.3031582 0.3497432 0.3609245 0.3715444 0.3815547 0.3946935 0.3989195 0.4131830 0.4325131 0.4363173 0.4583915 0.4655759 0.4904956 0.4972053 0.5127880 0.5663980 0.5829567 0.5993087 0.6271102 0.8139308 0.8284341 0.8343420 0.8394259 0.8485279 0.8503289 0.8558014 0.8591101 0.8620062 0.8667860 0.8708350 0.8773035 0.8782486 0.8842850 0.8862103 0.8920719 0.9543470 0.9575287 0.9940093 1.0090493 1.0570364 1.0614351 1.0697381 1.0919076 1.1659166 1.1710867 1.2065799 1.2279800 1.2646119 1.3445832 1.3503193 1.3795371 1.4120559 1.4360791 1.4834580 1.5305546 1.6207718 1.6321222 1.6823720 1.6939777 1.7527791 1.7574458 1.8301262 1.8432988 1.8537679 1.8788975 1.9036694 1.9243982 1.9661207 1.9720586 1.9942962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2409.873 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 940.998 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.968 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.25000 641 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451863 -3.3443685 -3.3412205 -3.3404135 -3.3346651 -3.3344930 -1.9695825 -1.9695322 -1.9692486 -1.9692324 -1.9690693 -1.9690496 -1.9689403 -1.9689157 -1.9679704 -1.9679680 -1.7188884 -1.7155005 -0.8155148 -0.8046812 -0.5569295 -0.5397099 -0.5348894 -0.5223479 -0.4118594 -0.3919824 -0.1895899 -0.1682410 0.2305116 0.2493438 0.2936594 0.3085608 0.3485112 0.3576736 0.3717661 0.3864003 0.3927498 0.3986384 0.4154043 0.4318784 0.4364225 0.4579006 0.4650986 0.4910775 0.4970943 0.5127881 0.5668007 0.5805523 0.5990313 0.6266011 0.8153275 0.8312286 0.8355341 0.8423074 0.8489081 0.8503075 0.8561155 0.8597343 0.8620402 0.8677582 0.8691341 0.8770787 0.8794708 0.8844082 0.8859149 0.8968422 0.9564655 0.9584123 0.9806079 1.0034796 1.0562770 1.0600150 1.0728843 1.0946707 1.1551486 1.1691790 1.1915772 1.2326829 1.2650347 1.3443676 1.3475842 1.3914343 1.4143798 1.4557343 1.4681284 1.5595654 1.6243617 1.6522371 1.6694098 1.7025648 1.7472856 1.7559859 1.8177652 1.8278222 1.8440182 1.8905358 1.9023294 1.9211727 1.9676018 1.9753412 1.9921993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1497.042 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.473 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.33333 0.37037 0.33333 642 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451863 -3.3443685 -3.3412206 -3.3404139 -3.3346654 -3.3344922 -1.9695829 -1.9695319 -1.9692473 -1.9692345 -1.9690617 -1.9690539 -1.9689455 -1.9689168 -1.9679694 -1.9679549 -1.7188880 -1.7155008 -0.8155153 -0.8046788 -0.5570409 -0.5396232 -0.5349033 -0.5223313 -0.4118221 -0.3919768 -0.1893739 -0.1683277 0.2264109 0.2494745 0.2929753 0.3153325 0.3468254 0.3558101 0.3723370 0.3893763 0.3906884 0.3988363 0.4174874 0.4312339 0.4365324 0.4574073 0.4647824 0.4914334 0.4969686 0.5127918 0.5672022 0.5783073 0.5988116 0.6259399 0.8181247 0.8316985 0.8365291 0.8458954 0.8489954 0.8505291 0.8563305 0.8603112 0.8621542 0.8665350 0.8702615 0.8776345 0.8807274 0.8843943 0.8855497 0.9032197 0.9550475 0.9616654 0.9669423 0.9983371 1.0540562 1.0565776 1.0793627 1.0972373 1.1405362 1.1678359 1.1830580 1.2376385 1.2662162 1.3410719 1.3450116 1.3960127 1.4165073 1.4500891 1.4950038 1.5881800 1.6276392 1.6504948 1.6707844 1.7118270 1.7427171 1.7554986 1.7975453 1.8180077 1.8419804 1.8918689 1.9008807 1.9180507 1.9592480 1.9779606 1.9888052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 980.174 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.913 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.41667 643 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451861 -3.3443683 -3.3412203 -3.3404136 -3.3346650 -3.3344931 -1.9695802 -1.9695246 -1.9692503 -1.9692408 -1.9690565 -1.9690527 -1.9689396 -1.9689149 -1.9679818 -1.9679532 -1.7188879 -1.7155010 -0.8155145 -0.8046769 -0.5571226 -0.5395615 -0.5349128 -0.5223196 -0.4117940 -0.3919727 -0.1892139 -0.1683930 0.2237502 0.2495541 0.2922124 0.3205254 0.3453888 0.3549469 0.3732664 0.3864445 0.3932050 0.3990759 0.4188788 0.4308026 0.4366060 0.4570547 0.4646376 0.4915450 0.4968673 0.5128009 0.5674959 0.5767709 0.5986741 0.6253788 0.8212870 0.8307279 0.8374289 0.8481877 0.8488734 0.8507382 0.8564577 0.8604256 0.8623896 0.8654206 0.8711316 0.8797174 0.8818270 0.8846866 0.8854185 0.9094283 0.9511887 0.9575641 0.9644117 0.9944885 1.0501327 1.0550519 1.0874239 1.0990319 1.1264941 1.1669659 1.1793836 1.2415175 1.2669742 1.3384854 1.3431139 1.3976482 1.4184796 1.4395292 1.5349776 1.6008013 1.6291467 1.6360908 1.6846785 1.7153670 1.7417292 1.7562129 1.7805202 1.8165196 1.8413760 1.8660225 1.9125775 1.9258277 1.9493181 1.9732012 1.9862316 1.9961753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1853.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1023.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.873 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.37037 0.50000 644 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451859 -3.3443685 -3.3412196 -3.3404135 -3.3346654 -3.3344932 -1.9695760 -1.9695294 -1.9692546 -1.9692421 -1.9690582 -1.9690498 -1.9689299 -1.9689120 -1.9679818 -1.9679657 -1.7188878 -1.7155012 -0.8155139 -0.8046762 -0.5571524 -0.5395392 -0.5349162 -0.5223156 -0.4117844 -0.3919713 -0.1891549 -0.1684174 0.2228336 0.2495801 0.2919159 0.3224644 0.3448406 0.3546913 0.3738476 0.3850014 0.3941621 0.3991726 0.4193448 0.4306659 0.4366304 0.4569317 0.4646027 0.4915491 0.4968316 0.5127982 0.5676048 0.5762315 0.5986307 0.6251564 0.8228817 0.8297757 0.8376685 0.8483832 0.8494105 0.8507003 0.8567522 0.8607902 0.8622924 0.8649690 0.8713181 0.8806597 0.8821959 0.8851586 0.8852162 0.9122133 0.9476402 0.9562766 0.9645776 0.9930915 1.0483604 1.0546719 1.0922641 1.0996272 1.1194626 1.1666889 1.1783801 1.2429968 1.2671939 1.3376665 1.3423229 1.3981050 1.4195760 1.4353576 1.5656773 1.5831994 1.6292317 1.6387825 1.6904744 1.7143681 1.7421250 1.7549005 1.7777285 1.8167406 1.8410636 1.8528988 1.9223290 1.9327356 1.9379299 1.9631430 1.9898236 1.9954579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1001.037 Mflops Seclr4(Backtransform (CPU)) : 0.030 828.341 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.00000 645 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451618 -3.3445699 -3.3410257 -3.3404416 -3.3346396 -3.3345152 -1.9695768 -1.9695343 -1.9692677 -1.9692569 -1.9690767 -1.9690308 -1.9689490 -1.9689286 -1.9679609 -1.9679608 -1.7181217 -1.7156645 -0.8161872 -0.8084941 -0.5546162 -0.5414120 -0.5347222 -0.5246229 -0.4070625 -0.3928083 -0.1851138 -0.1690852 0.2384214 0.2433774 0.2887860 0.2997332 0.3564647 0.3708052 0.3728682 0.3796298 0.3954492 0.4040250 0.4131792 0.4299411 0.4380907 0.4536591 0.4667514 0.4839386 0.4989724 0.5126538 0.5605071 0.5746990 0.6023211 0.6217671 0.8171615 0.8191719 0.8336617 0.8379210 0.8501649 0.8507474 0.8550736 0.8575901 0.8627307 0.8651429 0.8757467 0.8766366 0.8788924 0.8834369 0.8868760 0.8877714 0.9497823 0.9513336 1.0025138 1.0198351 1.0579721 1.0601890 1.0750218 1.0956688 1.1635439 1.1707649 1.2272616 1.2302278 1.2861854 1.3329666 1.3530042 1.3789568 1.4310488 1.4613278 1.5057624 1.5083882 1.6036895 1.6062991 1.6656025 1.6725596 1.7499213 1.7632829 1.8248101 1.8405425 1.8588166 1.8989852 1.9205256 1.9296362 1.9391756 1.9618902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.08333 646 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451619 -3.3445699 -3.3410258 -3.3404417 -3.3346405 -3.3345160 -1.9695769 -1.9695409 -1.9692631 -1.9692535 -1.9690817 -1.9690399 -1.9689482 -1.9689279 -1.9679752 -1.9679702 -1.7181219 -1.7156648 -0.8161878 -0.8084934 -0.5546428 -0.5414044 -0.5347191 -0.5246189 -0.4070530 -0.3928046 -0.1850647 -0.1690924 0.2367024 0.2433244 0.2905082 0.3000400 0.3562161 0.3674933 0.3760809 0.3800726 0.3951048 0.4039706 0.4138867 0.4297808 0.4381399 0.4534499 0.4666146 0.4842132 0.4989256 0.5126529 0.5605289 0.5740023 0.6021937 0.6216188 0.8158081 0.8223629 0.8340859 0.8378404 0.8496651 0.8510941 0.8549108 0.8577653 0.8624912 0.8652740 0.8744340 0.8775257 0.8787879 0.8835496 0.8865492 0.8885573 0.9504182 0.9513811 1.0004830 1.0161296 1.0572477 1.0615516 1.0751694 1.0964613 1.1613592 1.1700941 1.2248380 1.2316229 1.2798430 1.3366700 1.3559769 1.3818176 1.4314133 1.4617497 1.5001718 1.5159954 1.6042756 1.6140083 1.6640793 1.6743471 1.7495768 1.7633112 1.8209870 1.8401450 1.8541863 1.8924820 1.9187059 1.9300358 1.9487872 1.9659562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1262.237 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.40741 0.16667 647 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451619 -3.3445695 -3.3410256 -3.3404417 -3.3346405 -3.3345159 -1.9695718 -1.9695301 -1.9692608 -1.9692427 -1.9690626 -1.9690429 -1.9689457 -1.9689245 -1.9679726 -1.9679682 -1.7181217 -1.7156650 -0.8161873 -0.8084915 -0.5547143 -0.5413800 -0.5347085 -0.5246043 -0.4070264 -0.3927930 -0.1849292 -0.1691119 0.2327054 0.2429794 0.2936587 0.3020207 0.3553712 0.3639370 0.3783329 0.3825705 0.3941613 0.4038265 0.4157211 0.4293816 0.4382774 0.4528720 0.4663113 0.4848926 0.4987947 0.5126612 0.5605960 0.5721175 0.6018871 0.6211854 0.8159714 0.8267729 0.8354780 0.8389270 0.8492498 0.8513830 0.8552974 0.8586061 0.8626103 0.8660550 0.8729061 0.8780921 0.8794175 0.8842014 0.8861356 0.8910790 0.9503990 0.9533021 0.9938364 1.0075146 1.0561627 1.0629073 1.0762000 1.0987466 1.1560542 1.1680147 1.2171063 1.2354652 1.2725302 1.3358064 1.3603746 1.3934424 1.4331155 1.4658844 1.4891298 1.5348168 1.6075150 1.6308117 1.6593468 1.6802027 1.7487781 1.7633560 1.8140708 1.8338704 1.8420751 1.8893452 1.9110111 1.9305233 1.9654175 1.9704978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1037.321 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.680 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.40741 0.25000 648 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451620 -3.3445693 -3.3410255 -3.3404416 -3.3346405 -3.3345159 -1.9695707 -1.9695301 -1.9692538 -1.9692349 -1.9690606 -1.9690505 -1.9689403 -1.9689210 -1.9679703 -1.9679680 -1.7181215 -1.7156653 -0.8161873 -0.8084890 -0.5548104 -0.5413487 -0.5346930 -0.5245842 -0.4069901 -0.3927781 -0.1847420 -0.1691403 0.2281848 0.2423680 0.2949618 0.3071320 0.3537782 0.3614119 0.3792076 0.3863216 0.3928801 0.4036206 0.4179062 0.4289723 0.4384568 0.4520494 0.4660489 0.4856557 0.4985844 0.5126803 0.5606647 0.5696010 0.6015260 0.6205326 0.8179456 0.8298345 0.8368338 0.8414496 0.8491397 0.8515908 0.8557790 0.8595742 0.8628191 0.8670966 0.8717892 0.8781793 0.8804863 0.8844842 0.8859194 0.8953834 0.9497512 0.9564498 0.9820702 0.9982084 1.0543763 1.0614782 1.0797489 1.1023641 1.1491804 1.1645578 1.2066231 1.2409057 1.2700862 1.3316629 1.3598186 1.4040401 1.4362518 1.4731813 1.4870097 1.5596703 1.6114541 1.6494641 1.6513933 1.6903245 1.7478516 1.7631937 1.8074147 1.8215339 1.8258034 1.8904437 1.9086843 1.9246859 1.9653729 1.9761452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1212.479 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.597 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.33333 0.40741 0.33333 649 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451618 -3.3445692 -3.3410257 -3.3404414 -3.3346406 -3.3345155 -1.9695659 -1.9695215 -1.9692495 -1.9692421 -1.9690588 -1.9690543 -1.9689368 -1.9689247 -1.9679673 -1.9679606 -1.7181213 -1.7156655 -0.8161882 -0.8084863 -0.5549054 -0.5413193 -0.5346770 -0.5245642 -0.4069537 -0.3927628 -0.1845525 -0.1691712 0.2243245 0.2416975 0.2950843 0.3130920 0.3518184 0.3599237 0.3802741 0.3881431 0.3926829 0.4034119 0.4195308 0.4289469 0.4386207 0.4511871 0.4659411 0.4862250 0.4983439 0.5127048 0.5607250 0.5671568 0.6012176 0.6198180 0.8209038 0.8311060 0.8376170 0.8448417 0.8491542 0.8512159 0.8566078 0.8601623 0.8632240 0.8677104 0.8716075 0.8788663 0.8814509 0.8844964 0.8863595 0.9016484 0.9490003 0.9591841 0.9681424 0.9893839 1.0525769 1.0569546 1.0868180 1.1064414 1.1407000 1.1607254 1.1981824 1.2468375 1.2694396 1.3281716 1.3575580 1.4052993 1.4386290 1.4680599 1.5143605 1.5852322 1.6138058 1.6368234 1.6693105 1.7027730 1.7470661 1.7630107 1.7972092 1.8045789 1.8189767 1.8941340 1.9000868 1.9179893 1.9532830 1.9836688 1.9919392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4104.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 980.174 Mflops Seclr4(Backtransform (CPU)) : 0.030 833.271 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.41667 650 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451615 -3.3445692 -3.3410258 -3.3404415 -3.3346404 -3.3345157 -1.9695656 -1.9695191 -1.9692526 -1.9692471 -1.9690572 -1.9690562 -1.9689431 -1.9689251 -1.9679699 -1.9679561 -1.7181211 -1.7156656 -0.8161880 -0.8084845 -0.5549748 -0.5412989 -0.5346656 -0.5245500 -0.4069267 -0.3927516 -0.1844121 -0.1691951 0.2217884 0.2411858 0.2950040 0.3175543 0.3502836 0.3590996 0.3819174 0.3865420 0.3944473 0.4032535 0.4201562 0.4293718 0.4387190 0.4505290 0.4659535 0.4865068 0.4981503 0.5127222 0.5607714 0.5654064 0.6010185 0.6192649 0.8238861 0.8309576 0.8379981 0.8472387 0.8491786 0.8504833 0.8572330 0.8603758 0.8635268 0.8672461 0.8720358 0.8803756 0.8819514 0.8845484 0.8877514 0.9082205 0.9480565 0.9561534 0.9609157 0.9823145 1.0513298 1.0527157 1.0953965 1.1095762 1.1310779 1.1580801 1.1934655 1.2519332 1.2684272 1.3264881 1.3554904 1.4026730 1.4397229 1.4647058 1.5488096 1.6046805 1.6085168 1.6236922 1.6850357 1.7119473 1.7474030 1.7622016 1.7790127 1.8036859 1.8148494 1.8750577 1.9053370 1.9218387 1.9413090 1.9669894 1.9885720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 961.604 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.40741 0.50000 651 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451614 -3.3445694 -3.3410262 -3.3404415 -3.3346403 -3.3345160 -1.9695648 -1.9695242 -1.9692644 -1.9692396 -1.9690598 -1.9690569 -1.9689436 -1.9689298 -1.9679779 -1.9679490 -1.7181210 -1.7156657 -0.8161890 -0.8084843 -0.5550002 -0.5412920 -0.5346611 -0.5245445 -0.4069171 -0.3927482 -0.1843604 -0.1692042 0.2209098 0.2409952 0.2949639 0.3191991 0.3497129 0.3588156 0.3840994 0.3841547 0.3953012 0.4031921 0.4202340 0.4296489 0.4387480 0.4502803 0.4659756 0.4865775 0.4980748 0.5127299 0.5607932 0.5647707 0.6009467 0.6190568 0.8254769 0.8302225 0.8381835 0.8480382 0.8492976 0.8497062 0.8574011 0.8605195 0.8636722 0.8669262 0.8721679 0.8812914 0.8818919 0.8844190 0.8889455 0.9114023 0.9471945 0.9519332 0.9606757 0.9796760 1.0507206 1.0512464 1.1003770 1.1107306 1.1255644 1.1572125 1.1920023 1.2541621 1.2676341 1.3261192 1.3546308 1.4012239 1.4400358 1.4637412 1.5775977 1.5864806 1.6152910 1.6200619 1.6921800 1.7142705 1.7496728 1.7575512 1.7748710 1.8058745 1.8118913 1.8629430 1.9204638 1.9218060 1.9295730 1.9546964 1.9878561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.44444 0.00000 652 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451045 -3.3447462 -3.3408540 -3.3405013 -3.3346148 -3.3345393 -1.9695649 -1.9695268 -1.9692719 -1.9692685 -1.9690743 -1.9690476 -1.9689536 -1.9689322 -1.9679612 -1.9679574 -1.7174270 -1.7159380 -0.8162028 -0.8116068 -0.5520897 -0.5437430 -0.5334756 -0.5269922 -0.4029040 -0.3943487 -0.1805978 -0.1708307 0.2362701 0.2391393 0.2911030 0.2978172 0.3618371 0.3706332 0.3748525 0.3823085 0.3985258 0.4097422 0.4137477 0.4254452 0.4398870 0.4489974 0.4679820 0.4783948 0.5019441 0.5115392 0.5573596 0.5658387 0.6053600 0.6168374 0.8178883 0.8187446 0.8346064 0.8374578 0.8513112 0.8516457 0.8541974 0.8567741 0.8630713 0.8646092 0.8770979 0.8788281 0.8792242 0.8835133 0.8856999 0.8876412 0.9456577 0.9461836 1.0056874 1.0196307 1.0585401 1.0592860 1.0822919 1.0983297 1.1563635 1.1671966 1.2280653 1.2329110 1.2984408 1.3304153 1.3627239 1.3841135 1.4506044 1.4809988 1.5117054 1.5230113 1.6059224 1.6066821 1.6410535 1.6583390 1.7259156 1.7290519 1.8325265 1.8380532 1.8622989 1.9087432 1.9278411 1.9372798 1.9435248 1.9696233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.44444 0.08333 653 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451045 -3.3447462 -3.3408542 -3.3405010 -3.3346152 -3.3345396 -1.9695638 -1.9695263 -1.9692689 -1.9692602 -1.9690680 -1.9690388 -1.9689518 -1.9689341 -1.9679692 -1.9679589 -1.7174272 -1.7159382 -0.8162037 -0.8116063 -0.5521111 -0.5437456 -0.5334685 -0.5269869 -0.4028950 -0.3943431 -0.1805562 -0.1708234 0.2348416 0.2388135 0.2925048 0.2983720 0.3615160 0.3687108 0.3769212 0.3823934 0.3985402 0.4095107 0.4145899 0.4252702 0.4399205 0.4487740 0.4679454 0.4786692 0.5018789 0.5115386 0.5572458 0.5652119 0.6052196 0.6166602 0.8172659 0.8211656 0.8350978 0.8376373 0.8507679 0.8524031 0.8542878 0.8568217 0.8631456 0.8648964 0.8765842 0.8788535 0.8796995 0.8836647 0.8856510 0.8882120 0.9454172 0.9470936 1.0033595 1.0159146 1.0576314 1.0614545 1.0819741 1.0985300 1.1547367 1.1662908 1.2282909 1.2346072 1.2922814 1.3285008 1.3666993 1.3872006 1.4519306 1.4841728 1.5074604 1.5286343 1.6000225 1.6180496 1.6410722 1.6605596 1.7268765 1.7290092 1.8282022 1.8373832 1.8577591 1.9030053 1.9259888 1.9379550 1.9517479 1.9691625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1129.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 833.333 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.44444 0.16667 654 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451045 -3.3447461 -3.3408544 -3.3405012 -3.3346154 -3.3345400 -1.9695634 -1.9695378 -1.9692682 -1.9692506 -1.9690607 -1.9690445 -1.9689505 -1.9689332 -1.9679753 -1.9679694 -1.7174272 -1.7159385 -0.8162032 -0.8116050 -0.5521693 -0.5437522 -0.5334479 -0.5269696 -0.4028706 -0.3943276 -0.1804422 -0.1708034 0.2314473 0.2377566 0.2953074 0.3006216 0.3604204 0.3660013 0.3799618 0.3829516 0.3986503 0.4090734 0.4165505 0.4248312 0.4400170 0.4481556 0.4679034 0.4793646 0.5016939 0.5115224 0.5569200 0.5634942 0.6048589 0.6161683 0.8182085 0.8248094 0.8365507 0.8384922 0.8500777 0.8524713 0.8547194 0.8576422 0.8632578 0.8653357 0.8754722 0.8787053 0.8805854 0.8838925 0.8855044 0.8900785 0.9452428 0.9489844 0.9964347 1.0065661 1.0566752 1.0630809 1.0825524 1.1000010 1.1508277 1.1635101 1.2277085 1.2389755 1.2821344 1.3223365 1.3705397 1.3957155 1.4565396 1.4928466 1.5021791 1.5403170 1.5989229 1.6323390 1.6411911 1.6681632 1.7290681 1.7297497 1.8184453 1.8306788 1.8480911 1.8981672 1.9158664 1.9347738 1.9646620 1.9733850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1017.812 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.44444 0.25000 655 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451046 -3.3447460 -3.3408544 -3.3405009 -3.3346157 -3.3345400 -1.9695616 -1.9695381 -1.9692616 -1.9692559 -1.9690613 -1.9690554 -1.9689431 -1.9689332 -1.9679763 -1.9679729 -1.7174271 -1.7159386 -0.8162028 -0.8116032 -0.5522474 -0.5437613 -0.5334195 -0.5269457 -0.4028371 -0.3943058 -0.1802848 -0.1707773 0.2274877 0.2362422 0.2972415 0.3051107 0.3584897 0.3638732 0.3818432 0.3848892 0.3989917 0.4085961 0.4185587 0.4245074 0.4401532 0.4472681 0.4679709 0.4802175 0.5014109 0.5115074 0.5564429 0.5611489 0.6044134 0.6154895 0.8205745 0.8278980 0.8379796 0.8407253 0.8496995 0.8518342 0.8558801 0.8586820 0.8635301 0.8660843 0.8747631 0.8788085 0.8813363 0.8837543 0.8861195 0.8937085 0.9451924 0.9513822 0.9850599 0.9949264 1.0545390 1.0612887 1.0865731 1.1043391 1.1458360 1.1588820 1.2240557 1.2449272 1.2756624 1.3148776 1.3707323 1.4007839 1.4642912 1.4991877 1.5075891 1.5568119 1.5999161 1.6391711 1.6482302 1.6817891 1.7295960 1.7342645 1.8063983 1.8158087 1.8398417 1.8947765 1.9087889 1.9207523 1.9707492 1.9841442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1201.245 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.312 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.33333 0.44444 0.33333 656 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451046 -3.3447459 -3.3408545 -3.3405007 -3.3346154 -3.3345396 -1.9695606 -1.9695374 -1.9692522 -1.9692497 -1.9690574 -1.9690549 -1.9689418 -1.9689307 -1.9679732 -1.9679649 -1.7174269 -1.7159388 -0.8162034 -0.8116007 -0.5523244 -0.5437708 -0.5333905 -0.5269218 -0.4028028 -0.3942839 -0.1801257 -0.1707523 0.2240223 0.2347379 0.2984403 0.3099994 0.3563242 0.3623018 0.3829765 0.3871852 0.3996843 0.4081061 0.4193314 0.4250889 0.4402856 0.4463223 0.4681837 0.4809565 0.5010906 0.5114992 0.5559285 0.5587999 0.6040127 0.6148046 0.8235096 0.8298601 0.8389352 0.8433855 0.8494236 0.8509318 0.8574749 0.8596639 0.8640528 0.8670707 0.8744581 0.8796468 0.8818241 0.8835589 0.8883533 0.8993294 0.9453019 0.9534779 0.9712774 0.9830026 1.0521337 1.0568536 1.0943130 1.1107419 1.1397389 1.1530140 1.2186690 1.2514759 1.2722521 1.3090719 1.3698170 1.3991382 1.4708379 1.4981715 1.5291412 1.5747618 1.6004112 1.6368179 1.6640253 1.6973742 1.7310071 1.7392415 1.7935086 1.7978037 1.8336502 1.8920754 1.8982327 1.9134447 1.9618261 1.9851912 1.9924965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1035.429 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.152 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.44444 0.41667 657 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451047 -3.3447457 -3.3408548 -3.3405007 -3.3346152 -3.3345399 -1.9695476 -1.9695360 -1.9692557 -1.9692553 -1.9690607 -1.9690579 -1.9689438 -1.9689304 -1.9679704 -1.9679547 -1.7174268 -1.7159388 -0.8162032 -0.8115991 -0.5523807 -0.5437784 -0.5333699 -0.5269046 -0.4027779 -0.3942682 -0.1800082 -0.1707348 0.2217122 0.2336544 0.2991976 0.3135815 0.3547086 0.3611944 0.3839672 0.3885108 0.4005792 0.4077042 0.4189214 0.4262881 0.4403662 0.4455770 0.4684310 0.4814183 0.5008265 0.5114935 0.5555555 0.5570569 0.6037402 0.6143024 0.8261452 0.8306581 0.8392738 0.8452872 0.8493299 0.8501303 0.8581095 0.8601409 0.8646465 0.8674895 0.8744775 0.8805629 0.8818726 0.8836151 0.8916118 0.9058238 0.9457912 0.9532596 0.9603187 0.9726989 1.0504891 1.0529802 1.1034436 1.1168703 1.1322611 1.1476098 1.2144891 1.2578925 1.2686672 1.3060599 1.3691352 1.3954322 1.4742959 1.4977798 1.5521400 1.5833797 1.6055282 1.6310295 1.6815825 1.7069035 1.7339345 1.7423560 1.7753568 1.7901672 1.8294857 1.8778269 1.8990273 1.9179138 1.9424512 1.9589930 1.9872597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 1322.704 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.33333 0.44444 0.50000 658 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451045 -3.3447455 -3.3408547 -3.3405001 -3.3346150 -3.3345401 -1.9695380 -1.9695280 -1.9692635 -1.9692359 -1.9690583 -1.9690574 -1.9689357 -1.9689277 -1.9679705 -1.9679493 -1.7174267 -1.7159389 -0.8162031 -0.8115985 -0.5524010 -0.5437811 -0.5333617 -0.5268979 -0.4027684 -0.3942619 -0.1799649 -0.1707285 0.2209064 0.2332620 0.2994649 0.3148914 0.3541245 0.3607786 0.3844076 0.3888735 0.4010251 0.4075473 0.4186021 0.4268457 0.4403907 0.4452928 0.4685436 0.4815689 0.5007238 0.5114948 0.5554482 0.5563877 0.6036453 0.6141210 0.8275270 0.8307114 0.8395401 0.8461087 0.8494649 0.8497338 0.8583142 0.8604498 0.8649425 0.8675581 0.8746566 0.8814473 0.8818806 0.8837307 0.8937022 0.9091921 0.9471787 0.9494156 0.9579617 0.9684852 1.0500052 1.0514932 1.1088098 1.1200590 1.1270889 1.1452627 1.2129647 1.2634603 1.2640837 1.3052908 1.3689448 1.3937032 1.4753521 1.4976811 1.5654199 1.5796027 1.6156464 1.6234624 1.6922614 1.7071042 1.7373409 1.7417941 1.7669183 1.7885055 1.8284583 1.8684643 1.9094664 1.9202635 1.9291164 1.9453575 1.9861901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1023.931 Mflops Seclr4(Backtransform (CPU)) : 0.030 836.670 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.00000 659 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450155 -3.3448955 -3.3407089 -3.3405908 -3.3345894 -3.3345642 -1.9695441 -1.9695420 -1.9692770 -1.9692767 -1.9690738 -1.9690500 -1.9689558 -1.9689422 -1.9679625 -1.9679578 -1.7168237 -1.7163249 -0.8154731 -0.8139451 -0.5493104 -0.5464633 -0.5315923 -0.5293660 -0.3994124 -0.3965610 -0.1766343 -0.1733530 0.2355723 0.2365068 0.2934607 0.2957201 0.3661972 0.3691402 0.3773440 0.3802536 0.4053936 0.4112749 0.4151951 0.4202935 0.4420834 0.4450937 0.4701999 0.4736774 0.5056593 0.5091423 0.5569749 0.5597701 0.6087515 0.6125455 0.8183393 0.8185067 0.8358011 0.8365748 0.8521546 0.8528160 0.8538590 0.8552505 0.8636344 0.8640545 0.8776936 0.8786658 0.8821437 0.8835025 0.8848974 0.8860759 0.9426151 0.9428818 1.0114570 1.0167347 1.0585525 1.0587343 1.0894310 1.0955401 1.1566723 1.1615724 1.2304473 1.2325851 1.3101263 1.3210249 1.3747060 1.3826299 1.4648679 1.4764263 1.5302673 1.5360429 1.6127138 1.6176327 1.6243792 1.6403530 1.7003679 1.7062893 1.8304803 1.8329912 1.8886156 1.9050069 1.9374716 1.9427161 1.9480741 1.9584049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1001 128 allocate hpanel 1.0 MB dimensions 1001 128 allocate spanelus 1.0 MB dimensions 1001 128 allocate slen 1.0 MB dimensions 1001 128 allocate x2 1.0 MB dimensions 1001 128 allocate legendre 12.7 MB dimensions 1001 13 128 allocate al,bl (row) 0.3 MB dimensions 1001 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1001 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1001 2 allocate phsc 0.0 MB dimensions 1001 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4776.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2134.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 998.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.08333 660 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450154 -3.3448953 -3.3407088 -3.3405905 -3.3345901 -3.3345645 -1.9695429 -1.9695419 -1.9692744 -1.9692659 -1.9690649 -1.9690464 -1.9689486 -1.9689400 -1.9679702 -1.9679598 -1.7168238 -1.7163250 -0.8154732 -0.8139442 -0.5493262 -0.5464730 -0.5315850 -0.5293596 -0.3994042 -0.3965541 -0.1766021 -0.1733325 0.2345027 0.2358239 0.2945667 0.2965434 0.3657443 0.3682649 0.3782471 0.3805121 0.4056713 0.4115285 0.4153803 0.4201459 0.4420427 0.4449434 0.4702898 0.4738851 0.5056029 0.5091126 0.5566834 0.5592864 0.6085936 0.6123695 0.8186508 0.8199793 0.8361830 0.8368413 0.8518974 0.8528297 0.8543035 0.8557230 0.8636872 0.8642655 0.8778620 0.8786781 0.8822508 0.8834426 0.8850876 0.8865469 0.9427115 0.9434414 1.0085771 1.0133263 1.0587669 1.0603369 1.0887855 1.0950709 1.1555763 1.1606516 1.2319508 1.2344068 1.3048358 1.3170978 1.3774023 1.3851516 1.4678756 1.4802861 1.5290343 1.5390517 1.6052700 1.6197038 1.6318555 1.6453950 1.7012956 1.7064955 1.8272170 1.8306105 1.8840188 1.9003096 1.9350040 1.9434924 1.9538387 1.9582193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2235.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 986.286 Mflops Seclr4(Backtransform (CPU)) : 0.030 836.670 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.16667 661 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450156 -3.3448955 -3.3407086 -3.3405905 -3.3345901 -3.3345648 -1.9695473 -1.9695407 -1.9692673 -1.9692601 -1.9690621 -1.9690557 -1.9689486 -1.9689399 -1.9679692 -1.9679659 -1.7168239 -1.7163252 -0.8154729 -0.8139436 -0.5493699 -0.5465001 -0.5315633 -0.5293393 -0.3993826 -0.3965348 -0.1765141 -0.1732760 0.2318398 0.2339642 0.2971591 0.2989769 0.3643478 0.3663493 0.3802884 0.3814154 0.4064482 0.4119967 0.4160485 0.4196965 0.4419370 0.4445319 0.4705674 0.4744391 0.5054355 0.5090241 0.5558609 0.5579529 0.6081742 0.6118944 0.8204671 0.8227193 0.8374752 0.8379881 0.8512210 0.8522855 0.8552907 0.8564438 0.8638734 0.8645058 0.8775801 0.8785676 0.8823168 0.8834029 0.8860252 0.8881468 0.9431829 0.9447008 1.0006057 1.0043380 1.0588463 1.0614687 1.0890758 1.0955952 1.1526024 1.1578421 1.2353003 1.2389520 1.2940535 1.3078891 1.3805824 1.3898435 1.4768802 1.4913239 1.5286491 1.5445598 1.5999133 1.6190938 1.6458333 1.6578855 1.7042046 1.7075143 1.8181913 1.8225198 1.8763025 1.8950884 1.9207803 1.9306926 1.9671268 1.9722344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2352.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1021.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.48148 0.25000 662 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450151 -3.3448951 -3.3407084 -3.3405903 -3.3345901 -3.3345649 -1.9695434 -1.9695325 -1.9692631 -1.9692590 -1.9690568 -1.9690534 -1.9689432 -1.9689357 -1.9679721 -1.9679707 -1.7168238 -1.7163252 -0.8154717 -0.8139420 -0.5494282 -0.5465365 -0.5315329 -0.5293116 -0.3993514 -0.3965071 -0.1763931 -0.1731988 0.2285929 0.2315475 0.2999317 0.3026440 0.3622125 0.3642269 0.3823393 0.3833229 0.4075680 0.4122028 0.4171694 0.4190085 0.4418086 0.4439632 0.4710237 0.4751939 0.5051791 0.5088948 0.5546932 0.5561036 0.6076360 0.6112681 0.8232793 0.8257392 0.8391717 0.8400078 0.8504654 0.8513394 0.8569511 0.8579318 0.8644047 0.8652681 0.8773689 0.8787809 0.8822732 0.8829480 0.8882500 0.8912374 0.9439891 0.9463719 0.9887273 0.9920906 1.0566045 1.0593368 1.0935407 1.1002039 1.1481232 1.1532603 1.2378341 1.2445034 1.2842252 1.2979519 1.3812176 1.3916416 1.4896375 1.5066915 1.5301287 1.5511085 1.5999342 1.6218236 1.6579003 1.6742112 1.7081203 1.7117204 1.8054908 1.8093018 1.8703092 1.8943557 1.9033619 1.9103376 1.9817141 1.9879640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.48148 0.33333 663 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450150 -3.3448951 -3.3407085 -3.3405899 -3.3345900 -3.3345643 -1.9695435 -1.9695373 -1.9692528 -1.9692481 -1.9690572 -1.9690531 -1.9689372 -1.9689344 -1.9679705 -1.9679611 -1.7168238 -1.7163252 -0.8154712 -0.8139402 -0.5494859 -0.5465727 -0.5315022 -0.5292838 -0.3993207 -0.3964804 -0.1762712 -0.1731220 0.2256621 0.2292767 0.3023453 0.3063193 0.3600005 0.3622510 0.3840871 0.3856556 0.4088629 0.4121249 0.4173363 0.4190980 0.4416921 0.4433825 0.4715728 0.4759426 0.5048896 0.5087488 0.5534707 0.5542118 0.6071309 0.6106611 0.8260145 0.8281939 0.8405235 0.8420385 0.8499544 0.8505186 0.8584371 0.8591781 0.8651845 0.8661924 0.8773443 0.8792382 0.8821702 0.8828138 0.8919925 0.8960780 0.9449300 0.9479440 0.9748141 0.9785479 1.0533923 1.0553716 1.1017373 1.1081855 1.1421119 1.1470084 1.2378062 1.2494980 1.2778327 1.2905157 1.3804535 1.3902210 1.5005372 1.5220641 1.5320622 1.5574526 1.6065727 1.6284587 1.6681948 1.6881281 1.7131113 1.7190984 1.7916888 1.7935276 1.8633736 1.8880663 1.8938834 1.8990202 1.9771993 1.9849730 1.9948810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1925.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1007.290 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.33333 0.48148 0.41667 664 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3450153 -3.3448951 -3.3407084 -3.3405898 -3.3345898 -3.3345642 -1.9695433 -1.9695375 -1.9692484 -1.9692460 -1.9690609 -1.9690554 -1.9689354 -1.9689311 -1.9679624 -1.9679544 -1.7168237 -1.7163252 -0.8154706 -0.8139392 -0.5495279 -0.5465993 -0.5314801 -0.5292635 -0.3992985 -0.3964609 -0.1761817 -0.1730661 0.2236714 0.2276959 0.3040205 0.3089518 0.3583779 0.3607883 0.3854697 0.3873778 0.4100511 0.4120741 0.4161737 0.4200234 0.4416075 0.4429517 0.4720384 0.4764896 0.5046506 0.5086342 0.5525452 0.5527978 0.6067803 0.6102296 0.8281483 0.8297362 0.8413317 0.8433712 0.8496531 0.8498354 0.8591500 0.8598731 0.8658693 0.8668621 0.8774034 0.8797057 0.8821608 0.8827004 0.8967891 0.9019062 0.9460366 0.9488733 0.9625521 0.9664409 1.0510225 1.0522039 1.1112783 1.1172665 1.1345193 1.1398325 1.2362648 1.2528440 1.2741795 1.2868750 1.3796421 1.3879784 1.5067249 1.5314789 1.5350858 1.5605743 1.6190441 1.6339965 1.6795826 1.6947222 1.7190614 1.7241714 1.7780027 1.7814988 1.8561387 1.8736809 1.8963707 1.9041586 1.9473169 1.9528575 1.9987417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1015.098 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.33333 0.48148 0.50000 665 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3450151 -3.3448949 -3.3407083 -3.3405900 -3.3345892 -3.3345648 -1.9695401 -1.9695355 -1.9692497 -1.9692442 -1.9690573 -1.9690559 -1.9689338 -1.9689303 -1.9679631 -1.9679507 -1.7168237 -1.7163252 -0.8154699 -0.8139390 -0.5495431 -0.5466086 -0.5314721 -0.5292560 -0.3992899 -0.3964541 -0.1761488 -0.1730456 0.2229707 0.2271328 0.3046247 0.3099070 0.3577847 0.3602433 0.3860069 0.3880056 0.4105235 0.4122316 0.4154635 0.4204002 0.4415758 0.4427988 0.4722244 0.4766897 0.5045536 0.5085891 0.5522242 0.5522476 0.6066548 0.6100768 0.8291271 0.8301200 0.8414089 0.8437579 0.8496319 0.8497690 0.8593262 0.8599253 0.8661607 0.8670174 0.8775715 0.8798968 0.8822046 0.8827172 0.8995047 0.9050200 0.9475057 0.9481929 0.9575875 0.9608943 1.0501972 1.0510374 1.1172791 1.1242122 1.1276635 1.1352646 1.2354464 1.2539956 1.2728833 1.2860026 1.3793615 1.3869482 1.5086639 1.5323432 1.5387832 1.5610015 1.6288019 1.6327077 1.6894879 1.6931912 1.7224272 1.7236676 1.7718297 1.7774018 1.8537477 1.8680755 1.9027639 1.9084991 1.9319683 1.9376337 1.9998289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 988 128 allocate hpanel 1.0 MB dimensions 988 128 allocate spanelus 1.0 MB dimensions 988 128 allocate slen 1.0 MB dimensions 988 128 allocate x2 1.0 MB dimensions 988 128 allocate legendre 12.5 MB dimensions 988 13 128 allocate al,bl (row) 0.3 MB dimensions 988 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 988 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 988 2 allocate phsc 0.0 MB dimensions 988 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5357.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2242.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1012.525 Mflops Seclr4(Backtransform (CPU)) : 0.040 610.090 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.37037 0.00000 666 MATRIX SIZE 988 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452236 -3.3445761 -3.3410203 -3.3403808 -3.3346452 -3.3345086 -1.9695684 -1.9695064 -1.9692696 -1.9692376 -1.9690733 -1.9690233 -1.9689256 -1.9689230 -1.9679477 -1.9679371 -1.7181632 -1.7154744 -0.8169706 -0.8085762 -0.5555424 -0.5400153 -0.5365022 -0.5244306 -0.4067381 -0.3912529 -0.1855899 -0.1680519 0.2376739 0.2439125 0.2867481 0.3000274 0.3565377 0.3727816 0.3751507 0.3786731 0.3946017 0.4025498 0.4143311 0.4325376 0.4372573 0.4574281 0.4625418 0.4852033 0.4973886 0.5134583 0.5576179 0.5759311 0.5970726 0.6206230 0.8180484 0.8197520 0.8325687 0.8382052 0.8505066 0.8514556 0.8557525 0.8586257 0.8627476 0.8655939 0.8755449 0.8760755 0.8794540 0.8855804 0.8866818 0.8873178 0.9520590 0.9530076 1.0031370 1.0188930 1.0574970 1.0605692 1.0740538 1.0990740 1.1651811 1.1751006 1.2203330 1.2249425 1.2876579 1.3414758 1.3788305 1.3918314 1.4188403 1.4326613 1.5068806 1.5069860 1.5976767 1.6086457 1.6651245 1.6933929 1.7568792 1.7750659 1.8295531 1.8490078 1.8532439 1.8959005 1.8987223 1.9256605 1.9306355 1.9435212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2252.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1139.111 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.37037 0.37037 0.08333 667 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452241 -3.3445761 -3.3410203 -3.3403810 -3.3346459 -3.3345101 -1.9695691 -1.9695072 -1.9692680 -1.9692597 -1.9690809 -1.9690292 -1.9689324 -1.9689249 -1.9679765 -1.9679585 -1.7181635 -1.7154746 -0.8169713 -0.8085758 -0.5555704 -0.5399956 -0.5365114 -0.5244284 -0.4067267 -0.3912481 -0.1855413 -0.1680627 0.2360097 0.2439660 0.2884042 0.3001130 0.3562908 0.3691420 0.3786861 0.3791635 0.3942549 0.4025631 0.4150978 0.4323322 0.4373202 0.4574063 0.4621377 0.4854692 0.4973711 0.5134565 0.5577274 0.5751516 0.5970477 0.6204890 0.8161650 0.8236452 0.8328152 0.8381082 0.8498751 0.8508846 0.8556486 0.8587596 0.8625806 0.8656254 0.8738960 0.8772419 0.8788704 0.8852299 0.8862324 0.8882799 0.9527570 0.9529315 1.0004063 1.0153635 1.0564357 1.0609769 1.0751892 1.1003011 1.1635875 1.1749390 1.2174096 1.2261855 1.2813581 1.3509031 1.3786347 1.3913802 1.4185908 1.4333104 1.5004585 1.5154632 1.5990182 1.6163900 1.6634572 1.6951528 1.7567035 1.7728204 1.8261218 1.8483994 1.8499764 1.8909470 1.8956084 1.9237921 1.9454071 1.9473861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 987.544 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.636 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.37037 0.16667 668 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452238 -3.3445762 -3.3410199 -3.3403812 -3.3346464 -3.3345100 -1.9695649 -1.9695062 -1.9692629 -1.9692540 -1.9690644 -1.9690456 -1.9689311 -1.9689208 -1.9679670 -1.9679621 -1.7181633 -1.7154749 -0.8169710 -0.8085735 -0.5556453 -0.5399373 -0.5365335 -0.5244172 -0.4066941 -0.3912339 -0.1854055 -0.1680920 0.2320212 0.2441138 0.2911162 0.3016877 0.3554610 0.3654235 0.3787840 0.3841014 0.3932025 0.4026328 0.4171945 0.4317610 0.4375146 0.4573767 0.4610988 0.4861003 0.4973288 0.5134520 0.5580276 0.5730907 0.5970006 0.6200935 0.8159475 0.8290369 0.8335871 0.8390661 0.8501444 0.8505940 0.8560475 0.8594175 0.8624088 0.8665376 0.8721756 0.8784409 0.8786405 0.8855319 0.8860482 0.8909654 0.9521626 0.9553301 0.9918917 1.0074215 1.0538851 1.0618826 1.0774055 1.1034581 1.1599770 1.1745255 1.2084352 1.2297790 1.2737179 1.3637339 1.3781501 1.3892518 1.4176832 1.4439388 1.4864496 1.5367167 1.6026692 1.6344858 1.6585241 1.7005061 1.7565300 1.7669187 1.8204797 1.8396734 1.8397765 1.8900904 1.8962530 1.9210422 1.9547896 1.9683178 1.9967710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2249.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1357.701 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.626 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.37037 0.37037 0.25000 669 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452235 -3.3445757 -3.3410196 -3.3403812 -3.3346460 -3.3345100 -1.9695504 -1.9695044 -1.9692581 -1.9692361 -1.9690616 -1.9690433 -1.9689298 -1.9689165 -1.9679619 -1.9679601 -1.7181630 -1.7154751 -0.8169704 -0.8085703 -0.5557452 -0.5398582 -0.5365633 -0.5244015 -0.4066498 -0.3912141 -0.1852179 -0.1681336 0.2274559 0.2443178 0.2913918 0.3065851 0.3539493 0.3629825 0.3791103 0.3886436 0.3914171 0.4027752 0.4200392 0.4309211 0.4377955 0.4573385 0.4598244 0.4867150 0.4972664 0.5134567 0.5584416 0.5704079 0.5969286 0.6194898 0.8177103 0.8325374 0.8347865 0.8417135 0.8505061 0.8507301 0.8564073 0.8603959 0.8625796 0.8681421 0.8704632 0.8786902 0.8799639 0.8857519 0.8858925 0.8957596 0.9513145 0.9584296 0.9783638 0.9985915 1.0509710 1.0601893 1.0816324 1.1071890 1.1555300 1.1740368 1.1960991 1.2351325 1.2709251 1.3670108 1.3769966 1.3866001 1.4157996 1.4710908 1.4721835 1.5634758 1.6074778 1.6495060 1.6554600 1.7092953 1.7568340 1.7588961 1.8153469 1.8214636 1.8301522 1.8877485 1.9102187 1.9173932 1.9588077 1.9749873 1.9797636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 986 128 allocate hpanel 1.0 MB dimensions 986 128 allocate spanelus 1.0 MB dimensions 986 128 allocate slen 1.0 MB dimensions 986 128 allocate x2 1.0 MB dimensions 986 128 allocate legendre 12.5 MB dimensions 986 13 128 allocate al,bl (row) 0.3 MB dimensions 986 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 986 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 986 2 allocate phsc 0.0 MB dimensions 986 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4564.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2229.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 990.786 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.820 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.37037 0.33333 670 MATRIX SIZE 986 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452235 -3.3445753 -3.3410197 -3.3403811 -3.3346463 -3.3345089 -1.9695500 -1.9694965 -1.9692478 -1.9692353 -1.9690503 -1.9690469 -1.9689329 -1.9689157 -1.9679595 -1.9679444 -1.7181627 -1.7154753 -0.8169706 -0.8085672 -0.5558440 -0.5397806 -0.5365929 -0.5243856 -0.4066055 -0.3911938 -0.1850279 -0.1681777 0.2235482 0.2445246 0.2902419 0.3124876 0.3521530 0.3617359 0.3798820 0.3889820 0.3923637 0.4029362 0.4228815 0.4300003 0.4380942 0.4573020 0.4586925 0.4870414 0.4972085 0.5134581 0.5588605 0.5678750 0.5968557 0.6188196 0.8207490 0.8331413 0.8360254 0.8455158 0.8502450 0.8511432 0.8570046 0.8611962 0.8627592 0.8685113 0.8701048 0.8802469 0.8815549 0.8854117 0.8855250 0.9022036 0.9504715 0.9606432 0.9636159 0.9901276 1.0484644 1.0552655 1.0891420 1.1104413 1.1490151 1.1735192 1.1860117 1.2411002 1.2707960 1.3638503 1.3749271 1.3857488 1.4130729 1.4617146 1.5072934 1.5899047 1.6120477 1.6349820 1.6742172 1.7214750 1.7504053 1.7579913 1.7993770 1.8119701 1.8244680 1.8927232 1.8986073 1.9240101 1.9582055 1.9684809 1.9786144 1.9974390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1239.608 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.873 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.37037 0.37037 0.41667 671 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452235 -3.3445755 -3.3410208 -3.3403816 -3.3346460 -3.3345091 -1.9695536 -1.9694973 -1.9692609 -1.9692428 -1.9690540 -1.9690503 -1.9689490 -1.9689286 -1.9679599 -1.9679406 -1.7181625 -1.7154755 -0.8169726 -0.8085655 -0.5559169 -0.5397257 -0.5366154 -0.5243749 -0.4065734 -0.3911797 -0.1848872 -0.1682116 0.2209819 0.2446768 0.2891578 0.3169203 0.3507682 0.3611922 0.3813232 0.3861937 0.3948362 0.4030533 0.4249649 0.4292497 0.4383263 0.4572669 0.4579490 0.4870800 0.4971564 0.5134619 0.5591632 0.5661204 0.5967968 0.6182924 0.8238164 0.8319393 0.8370789 0.8479903 0.8498683 0.8507068 0.8574880 0.8612303 0.8628752 0.8670469 0.8710859 0.8822912 0.8832787 0.8850032 0.8852562 0.9089715 0.9498178 0.9509545 0.9611043 0.9837995 1.0468164 1.0505624 1.0977679 1.1125527 1.1401172 1.1730757 1.1811129 1.2459646 1.2712484 1.3602293 1.3725022 1.3856517 1.4106191 1.4560081 1.5449561 1.6097888 1.6125478 1.6166483 1.6872302 1.7342014 1.7436145 1.7602889 1.7814546 1.8126378 1.8206038 1.8692635 1.9063789 1.9334678 1.9566928 1.9676074 1.9716048 1.9759074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1054.217 Mflops Seclr4(Backtransform (CPU)) : 0.060 428.407 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.37037 0.50000 672 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452242 -3.3445756 -3.3410212 -3.3403818 -3.3346466 -3.3345110 -1.9695549 -1.9694991 -1.9692788 -1.9692728 -1.9690743 -1.9690650 -1.9689555 -1.9689337 -1.9679781 -1.9679649 -1.7181626 -1.7154757 -0.8169728 -0.8085657 -0.5559448 -0.5397065 -0.5366248 -0.5243719 -0.4065628 -0.3911754 -0.1848358 -0.1682243 0.2200914 0.2447318 0.2887406 0.3185473 0.3502563 0.3610269 0.3834667 0.3835219 0.3957111 0.4030953 0.4257248 0.4289545 0.4384095 0.4572487 0.4576962 0.4870448 0.4971355 0.5134572 0.5592667 0.5654988 0.5967707 0.6180848 0.8254049 0.8306643 0.8371231 0.8493197 0.8494777 0.8495293 0.8573036 0.8607843 0.8626800 0.8664490 0.8711616 0.8823328 0.8842178 0.8850608 0.8850824 0.9121662 0.9459228 0.9495606 0.9600930 0.9816836 1.0462347 1.0487289 1.1024028 1.1131676 1.1350270 1.1728998 1.1798645 1.2478635 1.2714617 1.3587925 1.3713293 1.3856346 1.4096650 1.4542723 1.5719958 1.5923591 1.6157555 1.6187320 1.6917517 1.7396776 1.7407131 1.7616476 1.7757016 1.8151168 1.8174551 1.8544226 1.9232116 1.9358732 1.9369183 1.9675186 1.9710525 1.9767463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2169.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 993.579 Mflops Seclr4(Backtransform (CPU)) : 0.030 828.254 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.00000 673 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452280 -3.3447590 -3.3408435 -3.3403809 -3.3346257 -3.3345268 -1.9695472 -1.9695134 -1.9692768 -1.9692558 -1.9690724 -1.9690271 -1.9689391 -1.9689285 -1.9679434 -1.9679412 -1.7174921 -1.7155426 -0.8179086 -0.8119356 -0.5537107 -0.5410826 -0.5368143 -0.5266907 -0.4023507 -0.3913118 -0.1813974 -0.1686033 0.2345074 0.2391646 0.2880682 0.2984427 0.3622993 0.3744154 0.3778415 0.3832832 0.3954746 0.4072824 0.4172070 0.4298657 0.4387902 0.4534810 0.4621566 0.4800604 0.4989957 0.5136947 0.5511014 0.5647171 0.5978415 0.6147882 0.8198046 0.8198747 0.8325607 0.8376500 0.8517035 0.8518356 0.8554911 0.8583763 0.8630645 0.8650481 0.8765435 0.8775597 0.8799299 0.8856372 0.8866273 0.8873024 0.9469191 0.9498203 1.0049572 1.0201107 1.0548297 1.0622863 1.0809593 1.1077104 1.1521950 1.1762865 1.2145584 1.2268896 1.3025447 1.3571444 1.3876574 1.4084018 1.4369886 1.4529730 1.5080896 1.5147013 1.5840070 1.6091847 1.6388211 1.6870456 1.7470216 1.7720609 1.8243468 1.8395739 1.8415479 1.8970224 1.9143184 1.9311415 1.9328080 1.9432055 1.9850690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1813.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 996.587 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.955 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.40741 0.08333 674 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452279 -3.3447588 -3.3408434 -3.3403808 -3.3346264 -3.3345276 -1.9695473 -1.9695062 -1.9692743 -1.9692568 -1.9690658 -1.9690349 -1.9689357 -1.9689277 -1.9679653 -1.9679544 -1.7174923 -1.7155428 -0.8179089 -0.8119351 -0.5537346 -0.5410753 -0.5368162 -0.5266880 -0.4023384 -0.3913035 -0.1813544 -0.1686026 0.2331165 0.2391331 0.2893113 0.2985668 0.3619476 0.3720136 0.3805625 0.3833496 0.3953585 0.4073539 0.4180732 0.4296808 0.4388546 0.4533601 0.4618271 0.4803503 0.4989720 0.5136947 0.5511664 0.5640090 0.5978050 0.6146409 0.8180053 0.8236505 0.8328728 0.8377326 0.8512113 0.8518999 0.8556339 0.8585926 0.8629290 0.8653285 0.8755406 0.8786145 0.8797798 0.8854752 0.8862271 0.8882891 0.9467060 0.9505191 1.0019223 1.0162559 1.0535741 1.0626759 1.0821024 1.1090674 1.1513657 1.1760814 1.2144887 1.2283715 1.2959311 1.3617584 1.3872031 1.4099469 1.4360471 1.4541300 1.5038817 1.5216676 1.5847313 1.6168560 1.6383299 1.6889095 1.7471205 1.7722855 1.8176567 1.8383103 1.8396738 1.8947383 1.9079830 1.9321839 1.9435141 1.9474361 1.9868693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 992.028 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.40741 0.16667 675 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452280 -3.3447587 -3.3408434 -3.3403808 -3.3346266 -3.3345281 -1.9695435 -1.9695046 -1.9692664 -1.9692605 -1.9690595 -1.9690435 -1.9689339 -1.9689290 -1.9679634 -1.9679625 -1.7174922 -1.7155431 -0.8179088 -0.8119331 -0.5537989 -0.5410524 -0.5368211 -0.5266775 -0.4023040 -0.3912820 -0.1812357 -0.1686009 0.2296998 0.2390178 0.2912702 0.3000343 0.3608237 0.3693349 0.3824781 0.3853438 0.3950930 0.4075325 0.4204196 0.4291624 0.4390385 0.4530009 0.4610397 0.4810353 0.4988955 0.5136987 0.5513328 0.5621002 0.5977145 0.6142282 0.8182988 0.8283385 0.8340180 0.8384830 0.8508632 0.8518238 0.8560549 0.8591257 0.8629397 0.8659688 0.8740244 0.8795289 0.8798614 0.8856282 0.8859599 0.8906727 0.9461516 0.9523267 0.9931165 1.0066073 1.0505533 1.0627182 1.0848646 1.1126447 1.1502031 1.1753843 1.2127034 1.2326126 1.2848898 1.3650812 1.3862757 1.4142994 1.4311851 1.4640154 1.4958015 1.5387024 1.5878458 1.6342177 1.6372890 1.6944510 1.7477162 1.7728098 1.8058593 1.8293261 1.8325738 1.8902546 1.9094753 1.9296460 1.9492424 1.9642322 1.9951729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1007.290 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.40741 0.25000 676 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452280 -3.3447583 -3.3408437 -3.3403813 -3.3346267 -3.3345279 -1.9695427 -1.9695033 -1.9692661 -1.9692580 -1.9690574 -1.9690479 -1.9689412 -1.9689310 -1.9679691 -1.9679625 -1.7174920 -1.7155433 -0.8179088 -0.8119300 -0.5538849 -0.5410222 -0.5368273 -0.5266623 -0.4022575 -0.3912520 -0.1810716 -0.1686001 0.2256650 0.2388350 0.2913678 0.3041206 0.3590461 0.3676715 0.3824590 0.3888976 0.3949032 0.4077321 0.4235177 0.4284845 0.4393233 0.4523845 0.4601880 0.4817330 0.4987846 0.5137024 0.5515571 0.5595494 0.5975979 0.6136445 0.8202652 0.8316690 0.8354729 0.8405812 0.8506443 0.8517115 0.8566649 0.8599278 0.8631698 0.8674413 0.8725790 0.8800324 0.8809932 0.8851716 0.8857335 0.8948552 0.9454022 0.9545725 0.9797710 0.9947224 1.0469613 1.0595769 1.0903507 1.1173529 1.1498209 1.1740770 1.2072134 1.2390709 1.2776071 1.3617016 1.3847271 1.4175199 1.4230486 1.4821056 1.4940856 1.5593650 1.5928642 1.6344645 1.6552823 1.7033947 1.7492551 1.7730743 1.7949798 1.8143299 1.8222491 1.8864171 1.9163441 1.9258178 1.9526105 1.9711282 1.9860200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 991 128 allocate hpanel 1.0 MB dimensions 991 128 allocate spanelus 1.0 MB dimensions 991 128 allocate slen 1.0 MB dimensions 991 128 allocate x2 1.0 MB dimensions 991 128 allocate legendre 12.6 MB dimensions 991 13 128 allocate al,bl (row) 0.3 MB dimensions 991 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 991 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 991 2 allocate phsc 0.0 MB dimensions 991 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4634.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2162.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 954.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.861 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.33333 677 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452277 -3.3447581 -3.3408436 -3.3403813 -3.3346267 -3.3345277 -1.9695407 -1.9694894 -1.9692596 -1.9692545 -1.9690541 -1.9690509 -1.9689394 -1.9689314 -1.9679691 -1.9679568 -1.7174918 -1.7155434 -0.8179082 -0.8119270 -0.5539699 -0.5409933 -0.5368322 -0.5266473 -0.4022111 -0.3912214 -0.1809056 -0.1686007 0.2221296 0.2386368 0.2904428 0.3088712 0.3572083 0.3667801 0.3824221 0.3912356 0.3953778 0.4078781 0.4259101 0.4284556 0.4396610 0.4515911 0.4595776 0.4821550 0.4986663 0.5137111 0.5517796 0.5570764 0.5974888 0.6130429 0.8231949 0.8328459 0.8364659 0.8440386 0.8505141 0.8514034 0.8577512 0.8609395 0.8634690 0.8689075 0.8715250 0.8814145 0.8826991 0.8850553 0.8860410 0.9011128 0.9446745 0.9555580 0.9655472 0.9826647 1.0438342 1.0539821 1.0988620 1.1217812 1.1489128 1.1720715 1.1999706 1.2466408 1.2745232 1.3557020 1.3827712 1.4112063 1.4221367 1.4820035 1.5198684 1.5780016 1.5983636 1.6304475 1.6740561 1.7156424 1.7517671 1.7721862 1.7871141 1.7966774 1.8133709 1.8875742 1.9039926 1.9285043 1.9537311 1.9684463 1.9800367 1.9948019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 1066.876 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.873 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.40741 0.41667 678 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452280 -3.3447583 -3.3408435 -3.3403813 -3.3346264 -3.3345272 -1.9695425 -1.9694927 -1.9692608 -1.9692514 -1.9690626 -1.9690474 -1.9689427 -1.9689331 -1.9679562 -1.9679438 -1.7174916 -1.7155435 -0.8179079 -0.8119255 -0.5540318 -0.5409730 -0.5368358 -0.5266361 -0.4021775 -0.3911995 -0.1807832 -0.1686023 0.2197741 0.2384832 0.2895964 0.3123681 0.3558978 0.3663157 0.3824828 0.3918113 0.3966382 0.4079488 0.4259925 0.4300708 0.4399605 0.4508743 0.4592777 0.4822708 0.4985743 0.5137218 0.5519465 0.5553120 0.5974138 0.6125910 0.8260540 0.8326548 0.8371554 0.8468732 0.8502858 0.8507813 0.8585780 0.8614643 0.8637000 0.8689510 0.8714889 0.8820706 0.8843358 0.8848278 0.8880565 0.9081489 0.9441357 0.9496590 0.9585035 0.9733391 1.0417737 1.0492992 1.1078931 1.1247768 1.1457977 1.1701596 1.1947345 1.2532784 1.2733335 1.3503520 1.3810644 1.4043609 1.4233816 1.4802837 1.5462979 1.5916323 1.6027817 1.6230591 1.6876548 1.7286314 1.7549426 1.7703735 1.7757119 1.7899182 1.8074261 1.8743209 1.8994417 1.9351812 1.9569476 1.9600258 1.9672003 1.9810185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2366.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1004.053 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.962 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.40741 0.50000 679 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452277 -3.3447584 -3.3408443 -3.3403816 -3.3346262 -3.3345280 -1.9695458 -1.9694959 -1.9692772 -1.9692504 -1.9690616 -1.9690543 -1.9689533 -1.9689359 -1.9679723 -1.9679432 -1.7174916 -1.7155436 -0.8179083 -0.8119247 -0.5540552 -0.5409665 -0.5368368 -0.5266325 -0.4021649 -0.3911922 -0.1807378 -0.1686031 0.2189527 0.2384254 0.2892747 0.3136388 0.3554263 0.3661613 0.3825298 0.3918256 0.3972580 0.4079656 0.4257942 0.4308783 0.4400916 0.4505735 0.4591916 0.4822679 0.4985332 0.5137245 0.5520038 0.5546716 0.5973820 0.6124232 0.8275548 0.8317574 0.8373847 0.8480540 0.8498126 0.8501989 0.8584296 0.8614002 0.8637961 0.8683911 0.8716274 0.8823772 0.8844705 0.8846590 0.8900372 0.9117410 0.9443594 0.9445138 0.9562593 0.9703534 1.0410432 1.0475402 1.1123988 1.1258663 1.1432369 1.1694577 1.1929607 1.2560958 1.2728894 1.3481479 1.3803245 1.4018970 1.4238228 1.4797427 1.5577146 1.5989509 1.6049675 1.6158488 1.6927469 1.7345461 1.7581961 1.7644964 1.7727909 1.7907983 1.8047732 1.8604606 1.9108219 1.9354802 1.9416323 1.9617278 1.9657023 1.9811460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2232.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1296.512 Mflops Seclr4(Backtransform (CPU)) : 0.030 831.597 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.37037 0.44444 0.00000 680 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451985 -3.3449147 -3.3406931 -3.3404127 -3.3346057 -3.3345463 -1.9695270 -1.9695103 -1.9692850 -1.9692737 -1.9690714 -1.9690309 -1.9689509 -1.9689364 -1.9679520 -1.9679488 -1.7168972 -1.7157159 -0.8182114 -0.8146388 -0.5513905 -0.5433506 -0.5355946 -0.5290701 -0.3987301 -0.3921177 -0.1776020 -0.1698148 0.2325338 0.2353595 0.2900814 0.2966278 0.3675923 0.3762770 0.3781491 0.3824735 0.4018262 0.4126692 0.4183705 0.4258714 0.4403787 0.4491499 0.4633760 0.4746276 0.5022989 0.5129770 0.5469348 0.5549045 0.5998386 0.6099183 0.8202913 0.8209625 0.8335450 0.8368534 0.8518507 0.8528549 0.8554020 0.8574137 0.8635074 0.8645515 0.8778065 0.8791379 0.8809447 0.8850784 0.8858096 0.8876512 0.9420221 0.9447706 1.0102886 1.0207488 1.0540761 1.0611940 1.0880918 1.1097874 1.1472946 1.1715332 1.2147057 1.2262587 1.3177826 1.3574842 1.3953251 1.4149543 1.4589329 1.4828919 1.5034247 1.5232526 1.5832398 1.6127030 1.6179198 1.6719044 1.7287085 1.7351009 1.8299071 1.8299876 1.8585249 1.9056503 1.9205314 1.9325572 1.9351843 1.9474990 1.9931803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2395.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 928.707 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.08333 681 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451984 -3.3449145 -3.3406927 -3.3404130 -3.3346063 -3.3345466 -1.9695266 -1.9695100 -1.9692811 -1.9692683 -1.9690548 -1.9690363 -1.9689518 -1.9689341 -1.9679643 -1.9679527 -1.7168975 -1.7157160 -0.8182118 -0.8146384 -0.5514097 -0.5433539 -0.5355924 -0.5290667 -0.3987178 -0.3921076 -0.1775650 -0.1698032 0.2314410 0.2351495 0.2909701 0.2968476 0.3670849 0.3742518 0.3804138 0.3826764 0.4019733 0.4126731 0.4193111 0.4256980 0.4404121 0.4489667 0.4632054 0.4748990 0.5022548 0.5129663 0.5468954 0.5543237 0.5997822 0.6097838 0.8197398 0.8232505 0.8339365 0.8370001 0.8516747 0.8529179 0.8554909 0.8576819 0.8633924 0.8648798 0.8772770 0.8794172 0.8812653 0.8851761 0.8856986 0.8882680 0.9418813 0.9453065 1.0066200 1.0166824 1.0531037 1.0617341 1.0889926 1.1106112 1.1474450 1.1714939 1.2162850 1.2280492 1.3113259 1.3560053 1.3967575 1.4176405 1.4588880 1.4835468 1.5031261 1.5277285 1.5814668 1.6195440 1.6199070 1.6738549 1.7290156 1.7359863 1.8246144 1.8278842 1.8549866 1.9026226 1.9159532 1.9368759 1.9424414 1.9493340 1.9956059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1401.486 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.37037 0.44444 0.16667 682 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451985 -3.3449147 -3.3406928 -3.3404130 -3.3346068 -3.3345470 -1.9695266 -1.9695087 -1.9692772 -1.9692683 -1.9690617 -1.9690432 -1.9689494 -1.9689317 -1.9679651 -1.9679594 -1.7168974 -1.7157163 -0.8182111 -0.8146366 -0.5514624 -0.5433606 -0.5355839 -0.5290562 -0.3986838 -0.3920809 -0.1774635 -0.1697719 0.2286965 0.2345338 0.2924722 0.2981869 0.3656236 0.3721873 0.3818693 0.3846287 0.4023920 0.4127815 0.4217817 0.4251965 0.4405159 0.4484256 0.4628215 0.4755633 0.5021159 0.5129502 0.5467687 0.5527408 0.5996325 0.6094187 0.8206195 0.8268507 0.8352399 0.8378049 0.8511463 0.8527441 0.8562800 0.8584270 0.8634667 0.8653098 0.8762255 0.8797381 0.8817741 0.8853226 0.8855183 0.8901438 0.9415051 0.9466427 0.9968891 1.0060031 1.0502563 1.0610259 1.0922180 1.1139869 1.1481129 1.1709346 1.2195217 1.2331316 1.2983929 1.3495687 1.3981443 1.4236253 1.4556252 1.4894939 1.5063000 1.5372461 1.5807293 1.6244110 1.6350110 1.6801280 1.7302854 1.7386259 1.8139257 1.8196207 1.8451702 1.8974155 1.9142922 1.9345053 1.9485469 1.9633363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 986.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.975 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.25000 683 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451986 -3.3449145 -3.3406928 -3.3404132 -3.3346069 -3.3345470 -1.9695251 -1.9695147 -1.9692739 -1.9692715 -1.9690572 -1.9690555 -1.9689472 -1.9689330 -1.9679674 -1.9679642 -1.7168973 -1.7157164 -0.8182099 -0.8146344 -0.5515328 -0.5433706 -0.5355724 -0.5290410 -0.3986374 -0.3920446 -0.1773238 -0.1697299 0.2253498 0.2336650 0.2929114 0.3012953 0.3636547 0.3706599 0.3822933 0.3876595 0.4029969 0.4130423 0.4242591 0.4252399 0.4406917 0.4475592 0.4624785 0.4763092 0.5019070 0.5129268 0.5465773 0.5505798 0.5994417 0.6089213 0.8227879 0.8298940 0.8368327 0.8397040 0.8508494 0.8521446 0.8575264 0.8595975 0.8638286 0.8663037 0.8750675 0.8801712 0.8827450 0.8848587 0.8860438 0.8937125 0.9410842 0.9482336 0.9830791 0.9921244 1.0461974 1.0567981 1.0989051 1.1202968 1.1487478 1.1693104 1.2214178 1.2407382 1.2865969 1.3396904 1.3977468 1.4247670 1.4513192 1.5020610 1.5128855 1.5495386 1.5844748 1.6297661 1.6522384 1.6911165 1.7328356 1.7428421 1.8022678 1.8068527 1.8332059 1.8916238 1.9163798 1.9224826 1.9579746 1.9747551 1.9955508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1824.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 958.710 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.44444 0.33333 684 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451985 -3.3449141 -3.3406928 -3.3404131 -3.3346067 -3.3345469 -1.9695246 -1.9695073 -1.9692726 -1.9692595 -1.9690600 -1.9690552 -1.9689446 -1.9689313 -1.9679662 -1.9679629 -1.7168972 -1.7157165 -0.8182088 -0.8146318 -0.5516027 -0.5433807 -0.5355603 -0.5290257 -0.3985908 -0.3920070 -0.1771827 -0.1696885 0.2223370 0.2327881 0.2927268 0.3047457 0.3618229 0.3694877 0.3827957 0.3902344 0.4036756 0.4133858 0.4234165 0.4285173 0.4409279 0.4464676 0.4623245 0.4768702 0.5016754 0.5129059 0.5463590 0.5484272 0.5992612 0.6084263 0.8255211 0.8316760 0.8378369 0.8425132 0.8505865 0.8514409 0.8588263 0.8607619 0.8643211 0.8676739 0.8744034 0.8809264 0.8837382 0.8845871 0.8883870 0.8993780 0.9407755 0.9491643 0.9681548 0.9774846 1.0424401 1.0510088 1.1082690 1.1276432 1.1482150 1.1664557 1.2203291 1.2498825 1.2788354 1.3293296 1.3969555 1.4184078 1.4512430 1.5090035 1.5235694 1.5661509 1.5915597 1.6325686 1.6693495 1.7050126 1.7365729 1.7476071 1.7915942 1.7932551 1.8222070 1.8865640 1.9043158 1.9214168 1.9619651 1.9751857 1.9823528 1.9952694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2277.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1125.456 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.071 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.37037 0.44444 0.41667 685 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451986 -3.3449142 -3.3406926 -3.3404131 -3.3346065 -3.3345461 -1.9695255 -1.9695044 -1.9692660 -1.9692540 -1.9690589 -1.9690513 -1.9689404 -1.9689303 -1.9679502 -1.9679467 -1.7168970 -1.7157165 -0.8182078 -0.8146298 -0.5516529 -0.5433881 -0.5355513 -0.5290139 -0.3985572 -0.3919801 -0.1770786 -0.1696590 0.2202955 0.2321442 0.2924849 0.3072405 0.3605732 0.3686875 0.3832638 0.3918997 0.4042527 0.4136982 0.4226137 0.4311187 0.4411813 0.4454146 0.4623382 0.4771539 0.5014899 0.5128921 0.5461909 0.5468517 0.5991377 0.6080635 0.8279381 0.8324006 0.8385199 0.8448906 0.8503996 0.8509021 0.8596984 0.8614388 0.8647927 0.8685061 0.8742363 0.8814300 0.8840624 0.8844029 0.8929379 0.9062847 0.9407696 0.9468313 0.9573387 0.9652318 1.0399251 1.0465900 1.1175651 1.1338556 1.1458276 1.1631685 1.2178497 1.2589996 1.2739769 1.3210188 1.3968961 1.4112567 1.4524750 1.5111693 1.5304466 1.5844808 1.6004572 1.6294744 1.6847226 1.7162105 1.7414420 1.7500120 1.7783620 1.7892753 1.8141819 1.8740789 1.8975722 1.9252296 1.9572824 1.9612948 1.9713456 1.9890954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1001.222 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.873 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.44444 0.50000 686 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451985 -3.3449140 -3.3406927 -3.3404129 -3.3346061 -3.3345467 -1.9695195 -1.9695072 -1.9692661 -1.9692510 -1.9690551 -1.9690522 -1.9689426 -1.9689289 -1.9679643 -1.9679446 -1.7168970 -1.7157165 -0.8182074 -0.8146290 -0.5516714 -0.5433912 -0.5355478 -0.5290096 -0.3985442 -0.3919705 -0.1770401 -0.1696482 0.2195775 0.2319086 0.2923880 0.3081392 0.3601328 0.3683983 0.3834569 0.3924729 0.4044865 0.4138331 0.4222754 0.4321271 0.4413155 0.4449269 0.4623668 0.4772246 0.5014173 0.5128888 0.5461893 0.5462114 0.5990903 0.6079335 0.8290568 0.8322834 0.8387168 0.8457034 0.8501701 0.8504884 0.8598058 0.8615329 0.8650658 0.8686719 0.8742552 0.8817628 0.8842227 0.8843572 0.8955515 0.9100912 0.9415535 0.9428255 0.9535618 0.9609117 1.0390682 1.0449699 1.1220444 1.1368594 1.1435058 1.1616180 1.2166373 1.2645366 1.2707065 1.3176953 1.3972404 1.4081288 1.4529961 1.5117440 1.5323216 1.5910982 1.6106247 1.6225751 1.6916058 1.7199539 1.7459937 1.7479562 1.7732898 1.7891576 1.8113880 1.8634926 1.9033855 1.9231681 1.9484760 1.9557391 1.9709579 1.9890139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1274.374 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.37037 0.48148 0.00000 687 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451361 -3.3450406 -3.3405707 -3.3404766 -3.3345857 -3.3345657 -1.9695250 -1.9695170 -1.9692864 -1.9692848 -1.9690476 -1.9690472 -1.9689554 -1.9689530 -1.9679556 -1.9679522 -1.7163960 -1.7160003 -0.8177931 -0.8166039 -0.5487660 -0.5460206 -0.5336903 -0.5314516 -0.3958332 -0.3936317 -0.1743450 -0.1717303 0.2319585 0.2329010 0.2923377 0.2945715 0.3722806 0.3761008 0.3782633 0.3802626 0.4096484 0.4159955 0.4175954 0.4216260 0.4424447 0.4453728 0.4658231 0.4696462 0.5066579 0.5106242 0.5457255 0.5482606 0.6025505 0.6058865 0.8208474 0.8212046 0.8346166 0.8357217 0.8524203 0.8530358 0.8556575 0.8565654 0.8638109 0.8642159 0.8786472 0.8791526 0.8836434 0.8847892 0.8853638 0.8863455 0.9395308 0.9405052 1.0160670 1.0197308 1.0553307 1.0582668 1.0956926 1.1037626 1.1529884 1.1625889 1.2187006 1.2231639 1.3327358 1.3466662 1.4067756 1.4143366 1.4757207 1.4895150 1.5114407 1.5256199 1.5938070 1.6052013 1.6239451 1.6479886 1.7112209 1.7117325 1.8245816 1.8247763 1.8922966 1.9148165 1.9159758 1.9266876 1.9366167 1.9431491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2215.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 1007.074 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.37037 0.48148 0.08333 688 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451361 -3.3450408 -3.3405707 -3.3404766 -3.3345862 -3.3345660 -1.9695246 -1.9695165 -1.9692863 -1.9692790 -1.9690535 -1.9690451 -1.9689564 -1.9689530 -1.9679555 -1.9679507 -1.7163961 -1.7160005 -0.8177931 -0.8166036 -0.5487808 -0.5460301 -0.5336870 -0.5314485 -0.3958216 -0.3936209 -0.1743151 -0.1717091 0.2311808 0.2324303 0.2929390 0.2949490 0.3715139 0.3745440 0.3798256 0.3809722 0.4099250 0.4160988 0.4181936 0.4216155 0.4424018 0.4452303 0.4658371 0.4698252 0.5066037 0.5105933 0.5455225 0.5478620 0.6024685 0.6057775 0.8212070 0.8224566 0.8349410 0.8359320 0.8523669 0.8529693 0.8559341 0.8566843 0.8638406 0.8642883 0.8782964 0.8791568 0.8837077 0.8850286 0.8854507 0.8869425 0.9395517 0.9408162 1.0118376 1.0154040 1.0551307 1.0587020 1.0963068 1.1042384 1.1536028 1.1630073 1.2207535 1.2252166 1.3270143 1.3423925 1.4082461 1.4163059 1.4778619 1.4926369 1.5106927 1.5269428 1.5923425 1.6077615 1.6294373 1.6508565 1.7122618 1.7125917 1.8208748 1.8218024 1.8862455 1.9051873 1.9189468 1.9288763 1.9423706 1.9487196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1002 2 allocate phsc 0.0 MB dimensions 1002 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2186.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1457.988 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.37037 0.48148 0.16667 689 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451362 -3.3450408 -3.3405703 -3.3404767 -3.3345866 -3.3345669 -1.9695269 -1.9695206 -1.9692921 -1.9692832 -1.9690558 -1.9690535 -1.9689558 -1.9689461 -1.9679693 -1.9679634 -1.7163963 -1.7160006 -0.8177916 -0.8166026 -0.5488209 -0.5460559 -0.5336761 -0.5314374 -0.3957897 -0.3935908 -0.1742337 -0.1716507 0.2291696 0.2311534 0.2942312 0.2962092 0.3696956 0.3724176 0.3816292 0.3830717 0.4105997 0.4163914 0.4196789 0.4217788 0.4422912 0.4448260 0.4659114 0.4702897 0.5064440 0.5105008 0.5449559 0.5467686 0.6022514 0.6054864 0.8228489 0.8249765 0.8361067 0.8369786 0.8516901 0.8524998 0.8567860 0.8575839 0.8639572 0.8645781 0.8777787 0.8790869 0.8837187 0.8845678 0.8861595 0.8884685 0.9396988 0.9416182 1.0010993 1.0043280 1.0529269 1.0572381 1.0997760 1.1076394 1.1546839 1.1633881 1.2261253 1.2308881 1.3141303 1.3315552 1.4096765 1.4192376 1.4810343 1.5001374 1.5140478 1.5310798 1.5915999 1.6133964 1.6414681 1.6598845 1.7146081 1.7164483 1.8114717 1.8132858 1.8746309 1.8960326 1.9160334 1.9241359 1.9555162 1.9627482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1015.098 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.522 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.48148 0.25000 690 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451356 -3.3450405 -3.3405698 -3.3404760 -3.3345866 -3.3345665 -1.9695186 -1.9695104 -1.9692735 -1.9692727 -1.9690533 -1.9690501 -1.9689442 -1.9689438 -1.9679667 -1.9679648 -1.7163961 -1.7160006 -0.8177895 -0.8165998 -0.5488738 -0.5460896 -0.5336600 -0.5314212 -0.3957440 -0.3935480 -0.1741212 -0.1715710 0.2266215 0.2294576 0.2953842 0.2982977 0.3676185 0.3704280 0.3833316 0.3855958 0.4113011 0.4168645 0.4205729 0.4231811 0.4421558 0.4442165 0.4661116 0.4708924 0.5062082 0.5103674 0.5441560 0.5452503 0.6019720 0.6051000 0.8253563 0.8277595 0.8378929 0.8388583 0.8513976 0.8518743 0.8584936 0.8592247 0.8645760 0.8653743 0.8777249 0.8794440 0.8838684 0.8844242 0.8884031 0.8915941 0.9399883 0.9426130 0.9866363 0.9896918 1.0484485 1.0525659 1.1072740 1.1151298 1.1548293 1.1625496 1.2327229 1.2389939 1.2999130 1.3181649 1.4092197 1.4189921 1.4813881 1.5053821 1.5256815 1.5415531 1.5947704 1.6195762 1.6549831 1.6734576 1.7191805 1.7232811 1.7999254 1.8015487 1.8626738 1.8872555 1.9114041 1.9149434 1.9689716 1.9758766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2277.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 912.957 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.885 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.37037 0.48148 0.33333 691 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451355 -3.3450406 -3.3405694 -3.3404759 -3.3345866 -3.3345665 -1.9695173 -1.9695068 -1.9692671 -1.9692663 -1.9690579 -1.9690558 -1.9689413 -1.9689344 -1.9679663 -1.9679639 -1.7163961 -1.7160006 -0.8177878 -0.8165978 -0.5489268 -0.5461235 -0.5336444 -0.5314054 -0.3956992 -0.3935063 -0.1740083 -0.1714915 0.2242532 0.2278205 0.2962610 0.3004218 0.3658151 0.3687615 0.3849210 0.3878340 0.4117544 0.4173731 0.4206861 0.4254725 0.4420398 0.4435016 0.4664132 0.4714571 0.5059391 0.5102143 0.5432937 0.5437157 0.6017012 0.6047184 0.8278643 0.8299527 0.8392943 0.8409169 0.8508640 0.8512075 0.8598903 0.8605296 0.8652825 0.8665067 0.8773914 0.8796959 0.8839965 0.8842519 0.8925265 0.8965174 0.9402223 0.9433358 0.9709438 0.9739385 1.0438728 1.0471864 1.1170755 1.1245460 1.1531180 1.1600022 1.2383598 1.2482006 1.2875957 1.3050696 1.4079566 1.4158196 1.4807667 1.5065532 1.5372211 1.5572987 1.6027213 1.6252276 1.6686239 1.6863894 1.7264294 1.7316932 1.7884689 1.7892298 1.8510440 1.8759361 1.9044024 1.9103638 1.9782643 1.9807058 1.9833955 1.9906564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1010.728 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.851 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.48148 0.41667 692 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3451356 -3.3450404 -3.3405694 -3.3404759 -3.3345862 -3.3345657 -1.9695167 -1.9695070 -1.9692572 -1.9692547 -1.9690575 -1.9690526 -1.9689373 -1.9689320 -1.9679512 -1.9679455 -1.7163960 -1.7160006 -0.8177864 -0.8165961 -0.5489645 -0.5461480 -0.5336327 -0.5313931 -0.3956663 -0.3934755 -0.1739254 -0.1714333 0.2226142 0.2266575 0.2968297 0.3019214 0.3646121 0.3676485 0.3860811 0.3893817 0.4119577 0.4176873 0.4207819 0.4273073 0.4419907 0.4428651 0.4667130 0.4718455 0.5057223 0.5100906 0.5424585 0.5427502 0.6015106 0.6044459 0.8297673 0.8313677 0.8404621 0.8425995 0.8506438 0.8506794 0.8607453 0.8611665 0.8660848 0.8674024 0.8773067 0.8799297 0.8841094 0.8842192 0.8982390 0.9029222 0.9403977 0.9428910 0.9580056 0.9604125 1.0407337 1.0433393 1.1264715 1.1335738 1.1494702 1.1562907 1.2417312 1.2572401 1.2785574 1.2946746 1.4072084 1.4121689 1.4804582 1.5062943 1.5438222 1.5696180 1.6141993 1.6284039 1.6815417 1.6942867 1.7340746 1.7379006 1.7787900 1.7815713 1.8421176 1.8639007 1.9001672 1.9091631 1.9597409 1.9621549 1.9834779 1.9907148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1016.866 Mflops Seclr4(Backtransform (CPU)) : 0.030 836.454 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.37037 0.48148 0.50000 693 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3451356 -3.3450407 -3.3405695 -3.3404758 -3.3345857 -3.3345664 -1.9695169 -1.9695107 -1.9692569 -1.9692565 -1.9690582 -1.9690557 -1.9689342 -1.9689314 -1.9679535 -1.9679425 -1.7163961 -1.7160005 -0.8177858 -0.8165954 -0.5489789 -0.5461568 -0.5336284 -0.5313893 -0.3956546 -0.3934653 -0.1738950 -0.1714122 0.2220316 0.2262388 0.2970268 0.3024557 0.3641875 0.3672541 0.3865057 0.3899348 0.4120080 0.4177766 0.4208460 0.4280038 0.4420022 0.4425756 0.4668377 0.4719809 0.5056343 0.5100436 0.5420571 0.5424821 0.6014396 0.6043474 0.8305887 0.8316757 0.8405931 0.8431369 0.8505134 0.8506299 0.8607434 0.8613958 0.8663936 0.8675747 0.8772844 0.8799145 0.8840961 0.8841974 0.9014563 0.9066114 0.9406039 0.9413563 0.9527933 0.9548816 1.0396192 1.0419748 1.1310557 1.1387157 1.1460557 1.1539555 1.2427402 1.2626090 1.2739331 1.2904115 1.4072481 1.4103697 1.4803868 1.5060805 1.5458269 1.5737588 1.6221247 1.6272791 1.6883163 1.6961822 1.7377616 1.7388348 1.7750935 1.7792628 1.8390608 1.8579998 1.9009143 1.9073720 1.9510593 1.9526880 1.9851330 1.9915752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1830.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1002.893 Mflops Seclr4(Backtransform (CPU)) : 0.030 824.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.40741 0.00000 694 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452605 -3.3449213 -3.3406888 -3.3403524 -3.3346113 -3.3345396 -1.9695259 -1.9694979 -1.9692961 -1.9692553 -1.9690693 -1.9690237 -1.9689469 -1.9689367 -1.9679424 -1.9679363 -1.7169222 -1.7155090 -0.8191288 -0.8148733 -0.5521078 -0.5405609 -0.5386786 -0.5289645 -0.3984782 -0.3906262 -0.1779503 -0.1686298 0.2314779 0.2351405 0.2887597 0.2971446 0.3672048 0.3766067 0.3827302 0.3830675 0.3993303 0.4116194 0.4208683 0.4279030 0.4398954 0.4520475 0.4596235 0.4759041 0.4999875 0.5144146 0.5433730 0.5534217 0.5964876 0.6090601 0.8208841 0.8225004 0.8320574 0.8371104 0.8523275 0.8529632 0.8560464 0.8576539 0.8633466 0.8649349 0.8779930 0.8788209 0.8808748 0.8860331 0.8862414 0.8880628 0.9418706 0.9463890 1.0098964 1.0211311 1.0507888 1.0634143 1.0874278 1.1200941 1.1386831 1.1810351 1.2032624 1.2238908 1.3203122 1.3773346 1.4132783 1.4386861 1.4447420 1.4510301 1.5158843 1.5171335 1.5650847 1.6123786 1.6157730 1.6902765 1.7377556 1.7563783 1.8281904 1.8333197 1.8404535 1.8839142 1.9276193 1.9314217 1.9314586 1.9414537 1.9740250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2249.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 948.394 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.439 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.40741 0.08333 695 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452606 -3.3449210 -3.3406875 -3.3403521 -3.3346118 -3.3345407 -1.9695258 -1.9694901 -1.9692841 -1.9692659 -1.9690548 -1.9690262 -1.9689375 -1.9689334 -1.9679678 -1.9679486 -1.7169224 -1.7155091 -0.8191281 -0.8148727 -0.5521280 -0.5405520 -0.5386876 -0.5289625 -0.3984642 -0.3906149 -0.1779126 -0.1686214 0.2303944 0.2351119 0.2895394 0.2971270 0.3667373 0.3756735 0.3825527 0.3846891 0.3993666 0.4117890 0.4218470 0.4277306 0.4399509 0.4520413 0.4591480 0.4761919 0.4999787 0.5144173 0.5434395 0.5528068 0.5964713 0.6089438 0.8202237 0.8250832 0.8323399 0.8372242 0.8519035 0.8527950 0.8562360 0.8584607 0.8633068 0.8652175 0.8770959 0.8798312 0.8811066 0.8857676 0.8860317 0.8887828 0.9416587 0.9468638 1.0058584 1.0171844 1.0492721 1.0629602 1.0892277 1.1219185 1.1390707 1.1809891 1.2051062 1.2254689 1.3134021 1.3812229 1.4102286 1.4348750 1.4440902 1.4572121 1.5133728 1.5223700 1.5666062 1.6169903 1.6190380 1.6923703 1.7381356 1.7566009 1.8240450 1.8253466 1.8413025 1.8831931 1.9220747 1.9338765 1.9395312 1.9451457 1.9775406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2259.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 1077.520 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.982 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.40741 0.16667 696 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452612 -3.3449209 -3.3406877 -3.3403527 -3.3346124 -3.3345410 -1.9695362 -1.9695010 -1.9692772 -1.9692768 -1.9690602 -1.9690434 -1.9689466 -1.9689414 -1.9679646 -1.9679640 -1.7169225 -1.7155094 -0.8191278 -0.8148708 -0.5521836 -0.5405243 -0.5387127 -0.5289550 -0.3984265 -0.3905863 -0.1778080 -0.1685986 0.2276421 0.2350313 0.2905273 0.2980325 0.3654411 0.3743661 0.3821057 0.3878654 0.3994648 0.4122554 0.4245261 0.4272276 0.4401203 0.4520411 0.4578989 0.4768595 0.4999325 0.5144120 0.5436020 0.5511250 0.5964277 0.6086136 0.8207431 0.8294808 0.8328882 0.8376583 0.8515355 0.8524310 0.8566313 0.8591081 0.8632749 0.8655623 0.8753353 0.8804254 0.8810654 0.8856536 0.8856741 0.8908565 0.9410515 0.9480496 0.9953386 1.0063913 1.0454918 1.0610285 1.0935800 1.1263692 1.1415110 1.1808367 1.2084484 1.2301718 1.2996735 1.3864039 1.4010206 1.4271426 1.4430428 1.4740072 1.5085429 1.5346928 1.5713140 1.6206083 1.6353480 1.6983889 1.7396502 1.7571503 1.8097220 1.8166429 1.8335528 1.8821835 1.9271841 1.9313965 1.9418480 1.9592341 1.9887100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1017.812 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.40741 0.25000 697 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452609 -3.3449210 -3.3406875 -3.3403529 -3.3346128 -3.3345410 -1.9695391 -1.9694968 -1.9692775 -1.9692772 -1.9690583 -1.9690541 -1.9689450 -1.9689403 -1.9679751 -1.9679659 -1.7169223 -1.7155095 -0.8191268 -0.8148676 -0.5522583 -0.5404871 -0.5387453 -0.5289446 -0.3983752 -0.3905453 -0.1776638 -0.1685684 0.2242688 0.2349213 0.2899043 0.3009117 0.3637466 0.3735706 0.3815872 0.3912029 0.3995847 0.4128998 0.4264927 0.4282286 0.4404070 0.4520451 0.4562465 0.4775087 0.4998704 0.5144152 0.5438228 0.5488589 0.5963754 0.6081590 0.8227350 0.8330713 0.8339232 0.8396087 0.8511963 0.8519892 0.8577358 0.8602834 0.8632911 0.8670123 0.8739459 0.8809622 0.8820754 0.8853848 0.8854030 0.8947659 0.9402398 0.9494839 0.9809319 0.9921020 1.0410895 1.0559480 1.1009223 1.1316232 1.1460188 1.1805749 1.2094575 1.2378343 1.2872947 1.3865882 1.3884822 1.4191148 1.4427248 1.4967307 1.5046578 1.5492515 1.5789440 1.6263033 1.6552019 1.7077837 1.7431053 1.7575573 1.7970265 1.8040184 1.8213138 1.8819560 1.9245107 1.9362871 1.9452388 1.9721859 1.9767840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2208.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1162.587 Mflops Seclr4(Backtransform (CPU)) : 0.070 362.830 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.40741 0.40741 0.33333 698 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452607 -3.3449209 -3.3406875 -3.3403535 -3.3346126 -3.3345405 -1.9695381 -1.9694946 -1.9692713 -1.9692676 -1.9690554 -1.9690527 -1.9689521 -1.9689399 -1.9679723 -1.9679616 -1.7169221 -1.7155096 -0.8191256 -0.8148646 -0.5523313 -0.5404496 -0.5387785 -0.5289335 -0.3983233 -0.3905046 -0.1775181 -0.1685391 0.2212298 0.2348114 0.2885148 0.3042709 0.3621949 0.3731648 0.3811644 0.3940816 0.3996880 0.4135370 0.4256890 0.4320527 0.4407948 0.4520505 0.4545564 0.4778549 0.4998093 0.5144186 0.5440507 0.5466228 0.5963218 0.6077001 0.8253540 0.8341755 0.8352784 0.8427698 0.8511965 0.8515550 0.8589255 0.8614263 0.8636990 0.8688916 0.8724810 0.8818887 0.8835986 0.8852169 0.8868396 0.9007927 0.9394404 0.9496412 0.9662418 0.9770848 1.0372681 1.0495428 1.1105655 1.1360967 1.1501067 1.1803662 1.2065211 1.2474578 1.2795699 1.3701966 1.3887159 1.4125973 1.4430670 1.5024090 1.5162425 1.5672042 1.5867012 1.6312400 1.6737737 1.7207929 1.7484499 1.7571032 1.7891107 1.7891176 1.8095792 1.8831107 1.9090102 1.9434680 1.9441268 1.9620766 1.9816678 1.9938429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1013.382 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.607 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.40741 0.41667 699 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452609 -3.3449206 -3.3406876 -3.3403534 -3.3346115 -3.3345402 -1.9695365 -1.9694949 -1.9692706 -1.9692556 -1.9690576 -1.9690548 -1.9689548 -1.9689406 -1.9679510 -1.9679427 -1.7169220 -1.7155096 -0.8191243 -0.8148630 -0.5523846 -0.5404216 -0.5388033 -0.5289247 -0.3982853 -0.3904748 -0.1774108 -0.1685181 0.2191708 0.2347301 0.2873714 0.3067151 0.3611456 0.3729789 0.3809131 0.3960537 0.3997613 0.4139925 0.4250401 0.4349615 0.4412263 0.4520578 0.4531985 0.4778953 0.4997633 0.5144298 0.5442162 0.5450147 0.5962836 0.6073637 0.8278696 0.8339301 0.8363430 0.8455296 0.8509987 0.8510841 0.8597249 0.8620644 0.8641818 0.8702835 0.8714791 0.8822953 0.8841493 0.8849960 0.8912415 0.9079962 0.9388421 0.9450911 0.9569144 0.9650760 1.0347595 1.0447278 1.1196451 1.1389197 1.1518619 1.1802285 1.2019525 1.2565065 1.2761214 1.3564091 1.3885244 1.4084186 1.4435565 1.5013527 1.5262520 1.5894512 1.5925269 1.6294851 1.6869356 1.7362305 1.7542751 1.7556406 1.7754040 1.7869198 1.8001513 1.8760159 1.8959098 1.9438419 1.9495287 1.9611530 1.9677707 1.9783707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1499.330 Mflops Seclr4(Backtransform (CPU)) : 0.030 865.214 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.40741 0.40741 0.50000 700 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452615 -3.3449208 -3.3406875 -3.3403535 -3.3346125 -3.3345415 -1.9695367 -1.9694959 -1.9692948 -1.9692705 -1.9690741 -1.9690552 -1.9689521 -1.9689424 -1.9679754 -1.9679652 -1.7169221 -1.7155098 -0.8191243 -0.8148625 -0.5524054 -0.5404136 -0.5388125 -0.5289224 -0.3982719 -0.3904645 -0.1773715 -0.1685107 0.2184456 0.2347001 0.2869416 0.3075921 0.3607745 0.3729163 0.3808326 0.3967600 0.3997758 0.4141536 0.4247837 0.4360340 0.4414572 0.4520532 0.4526418 0.4778515 0.4997457 0.5144249 0.5442730 0.5444315 0.5962657 0.6072335 0.8291016 0.8331535 0.8365068 0.8464911 0.8502701 0.8505530 0.8598115 0.8619767 0.8640435 0.8705766 0.8709712 0.8822031 0.8841404 0.8844679 0.8940511 0.9118399 0.9386003 0.9411479 0.9525032 0.9616973 1.0338651 1.0429697 1.1237048 1.1398238 1.1518881 1.1801214 1.1997476 1.2604839 1.2752227 1.3507196 1.3884220 1.4069465 1.4437539 1.5010507 1.5289130 1.5929108 1.6074556 1.6215400 1.6915537 1.7442303 1.7547478 1.7576225 1.7692435 1.7878658 1.7952226 1.8632571 1.9021319 1.9356830 1.9530966 1.9614435 1.9654293 1.9738731 1.9927573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2198.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 901.969 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.951 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.44444 0.00000 701 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452593 -3.3450541 -3.3405602 -3.3403566 -3.3345967 -3.3345529 -1.9695142 -1.9694976 -1.9692961 -1.9692672 -1.9690494 -1.9690235 -1.9689493 -1.9689443 -1.9679405 -1.9679349 -1.7164327 -1.7155763 -0.8197294 -0.8171825 -0.5499805 -0.5422736 -0.5379486 -0.5313568 -0.3954106 -0.3907142 -0.1749145 -0.1692474 0.2295734 0.2318730 0.2902646 0.2956748 0.3708857 0.3796914 0.3800562 0.3853718 0.4056401 0.4166910 0.4227995 0.4247404 0.4412014 0.4489895 0.4599637 0.4711897 0.5028628 0.5142608 0.5378663 0.5431773 0.5969585 0.6045484 0.8221807 0.8243582 0.8322218 0.8362734 0.8527073 0.8533501 0.8568529 0.8578583 0.8635971 0.8647165 0.8789505 0.8799134 0.8824621 0.8856801 0.8860666 0.8887729 0.9375774 0.9410731 1.0164580 1.0224501 1.0491403 1.0610772 1.0941362 1.1205823 1.1385929 1.1777104 1.2005640 1.2193652 1.3386336 1.3835872 1.4237544 1.4473832 1.4684977 1.4700934 1.5156062 1.5169913 1.5611432 1.6004635 1.6168928 1.6809727 1.7216630 1.7253757 1.8182784 1.8235902 1.8708365 1.8889445 1.9236870 1.9307280 1.9326525 1.9476764 1.9853737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 993 128 allocate hpanel 1.0 MB dimensions 993 128 allocate spanelus 1.0 MB dimensions 993 128 allocate slen 1.0 MB dimensions 993 128 allocate x2 1.0 MB dimensions 993 128 allocate legendre 12.6 MB dimensions 993 13 128 allocate al,bl (row) 0.3 MB dimensions 993 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 993 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 993 2 allocate phsc 0.0 MB dimensions 993 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4662.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2225.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 981.601 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.962 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.44444 0.08333 702 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452597 -3.3450538 -3.3405601 -3.3403566 -3.3345970 -3.3345545 -1.9695215 -1.9694966 -1.9692904 -1.9692789 -1.9690512 -1.9690349 -1.9689494 -1.9689427 -1.9679618 -1.9679497 -1.7164330 -1.7155765 -0.8197295 -0.8171818 -0.5499976 -0.5422766 -0.5379508 -0.5313562 -0.3953963 -0.3907017 -0.1748817 -0.1692316 0.2287855 0.2317631 0.2906630 0.2955951 0.3704140 0.3788625 0.3804951 0.3863273 0.4057118 0.4169380 0.4235685 0.4248374 0.4412324 0.4489156 0.4596370 0.4714387 0.5028342 0.5142552 0.5378718 0.5427057 0.5969328 0.6044643 0.8222076 0.8259044 0.8324465 0.8363331 0.8521985 0.8532737 0.8568511 0.8581944 0.8635389 0.8647402 0.8783554 0.8802589 0.8823165 0.8854237 0.8860301 0.8892804 0.9373757 0.9413587 1.0113103 1.0183587 1.0476273 1.0601875 1.0963296 1.1222280 1.1403756 1.1782888 1.2030553 1.2211096 1.3317640 1.3826340 1.4212388 1.4499561 1.4605432 1.4786472 1.5153893 1.5210158 1.5616934 1.6040200 1.6221216 1.6829435 1.7222556 1.7259890 1.8148675 1.8186226 1.8655253 1.8879089 1.9260368 1.9326560 1.9377208 1.9492781 1.9878334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2238.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 980.174 Mflops Seclr4(Backtransform (CPU)) : 0.030 833.271 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.44444 0.16667 703 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452597 -3.3450538 -3.3405601 -3.3403567 -3.3345973 -3.3345546 -1.9695213 -1.9694969 -1.9692897 -1.9692802 -1.9690533 -1.9690352 -1.9689505 -1.9689441 -1.9679655 -1.9679570 -1.7164330 -1.7155767 -0.8197283 -0.8171800 -0.5500435 -0.5422824 -0.5379548 -0.5313510 -0.3953565 -0.3906671 -0.1747902 -0.1691885 0.2267357 0.2314574 0.2910220 0.2960201 0.3692424 0.3778013 0.3808801 0.3885001 0.4058902 0.4176882 0.4238254 0.4269127 0.4413347 0.4486970 0.4588103 0.4720325 0.5027524 0.5142437 0.5378856 0.5414165 0.5968822 0.6042301 0.8231891 0.8290592 0.8336342 0.8370494 0.8519637 0.8528884 0.8576519 0.8589742 0.8637005 0.8652331 0.8771987 0.8806637 0.8825068 0.8853610 0.8862841 0.8911348 0.9368802 0.9421240 0.9992000 1.0065330 1.0436553 1.0567838 1.1021116 1.1276815 1.1448339 1.1790390 1.2093306 1.2264529 1.3167199 1.3762053 1.4157826 1.4497374 1.4555758 1.4911936 1.5187864 1.5282679 1.5652193 1.6131213 1.6354267 1.6888816 1.7243337 1.7279445 1.8057988 1.8077943 1.8531167 1.8866749 1.9306352 1.9350812 1.9443199 1.9585360 1.9946613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2380.952 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 1017.812 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.40741 0.44444 0.25000 704 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452598 -3.3450542 -3.3405594 -3.3403570 -3.3345982 -3.3345547 -1.9695185 -1.9695009 -1.9692917 -1.9692822 -1.9690610 -1.9690499 -1.9689473 -1.9689368 -1.9679667 -1.9679656 -1.7164330 -1.7155768 -0.8197262 -0.8171775 -0.5501046 -0.5422906 -0.5379599 -0.5313434 -0.3953028 -0.3906199 -0.1746646 -0.1691305 0.2241350 0.2310341 0.2902797 0.2976586 0.3678544 0.3768772 0.3813008 0.3909841 0.4060700 0.4188152 0.4232777 0.4306442 0.4415132 0.4482555 0.4578193 0.4726351 0.5026358 0.5142215 0.5378944 0.5396493 0.5968145 0.6039089 0.8251068 0.8317748 0.8352977 0.8385989 0.8516185 0.8523052 0.8589810 0.8603769 0.8638723 0.8662437 0.8759292 0.8809546 0.8831088 0.8851357 0.8871887 0.8944413 0.9361644 0.9429408 0.9836008 0.9905235 1.0386912 1.0505597 1.1110099 1.1356049 1.1496257 1.1791604 1.2163977 1.2353474 1.3004589 1.3633194 1.4095028 1.4401075 1.4598475 1.5003992 1.5238381 1.5432213 1.5725316 1.6239148 1.6523083 1.6985399 1.7274812 1.7323502 1.7936042 1.7957257 1.8392759 1.8856481 1.9267213 1.9334999 1.9546071 1.9728458 1.9815348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1212.265 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.40741 0.44444 0.33333 705 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452598 -3.3450538 -3.3405590 -3.3403573 -3.3345979 -3.3345544 -1.9695159 -1.9695009 -1.9692862 -1.9692678 -1.9690597 -1.9690528 -1.9689459 -1.9689332 -1.9679640 -1.9679636 -1.7164328 -1.7155769 -0.8197242 -0.8171748 -0.5501648 -0.5422986 -0.5379647 -0.5313352 -0.3952487 -0.3905723 -0.1745381 -0.1690726 0.2217210 0.2306064 0.2890766 0.2995949 0.3666444 0.3761748 0.3817530 0.3931990 0.4062037 0.4200160 0.4226061 0.4346643 0.4417743 0.4474938 0.4569885 0.4730080 0.5025140 0.5141984 0.5377314 0.5380398 0.5967477 0.6035904 0.8275476 0.8333642 0.8365252 0.8412842 0.8514607 0.8518867 0.8602843 0.8618218 0.8643690 0.8677996 0.8750047 0.8814515 0.8835684 0.8848676 0.8905591 0.9000300 0.9354889 0.9430942 0.9676851 0.9736229 1.0343123 1.0440244 1.1213590 1.1433016 1.1529469 1.1787596 1.2215327 1.2470856 1.2868462 1.3469612 1.4041117 1.4326347 1.4630347 1.5028070 1.5271311 1.5679388 1.5805304 1.6313813 1.6692653 1.7101600 1.7314319 1.7399701 1.7815222 1.7861936 1.8271204 1.8837889 1.9124317 1.9304515 1.9605497 1.9663205 1.9846404 1.9945051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.607 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.44444 0.41667 706 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452600 -3.3450538 -3.3405592 -3.3403572 -3.3345973 -3.3345537 -1.9695168 -1.9695017 -1.9692751 -1.9692573 -1.9690628 -1.9690535 -1.9689476 -1.9689334 -1.9679519 -1.9679412 -1.7164327 -1.7155769 -0.8197229 -0.8171725 -0.5502084 -0.5423046 -0.5379675 -0.5313289 -0.3952090 -0.3905375 -0.1744449 -0.1690307 0.2200517 0.2302907 0.2881253 0.3009935 0.3658443 0.3757398 0.3821133 0.3947250 0.4062885 0.4209600 0.4220223 0.4379837 0.4421308 0.4464150 0.4564872 0.4731127 0.5024178 0.5141849 0.5365255 0.5379366 0.5966998 0.6033576 0.8296287 0.8339601 0.8373241 0.8435544 0.8513642 0.8514369 0.8610430 0.8626699 0.8649021 0.8691633 0.8743083 0.8817960 0.8837400 0.8847177 0.8960185 0.9071138 0.9349823 0.9406353 0.9558667 0.9593277 1.0314100 1.0394310 1.1302399 1.1490904 1.1539380 1.1780471 1.2237897 1.2593519 1.2779434 1.3315754 1.4007181 1.4280365 1.4650236 1.5027923 1.5287501 1.5850453 1.5951444 1.6306823 1.6829619 1.7170848 1.7398574 1.7478071 1.7710216 1.7815728 1.8184240 1.8755684 1.8980480 1.9259259 1.9623240 1.9666969 1.9736177 1.9829502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1425.107 Mflops Seclr4(Backtransform (CPU)) : 0.040 641.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.40741 0.44444 0.50000 707 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452600 -3.3450535 -3.3405594 -3.3403574 -3.3345970 -3.3345543 -1.9695154 -1.9695040 -1.9692773 -1.9692735 -1.9690606 -1.9690526 -1.9689525 -1.9689370 -1.9679629 -1.9679447 -1.7164327 -1.7155769 -0.8197227 -0.8171720 -0.5502252 -0.5423078 -0.5379691 -0.5313269 -0.3951944 -0.3905249 -0.1744107 -0.1690151 0.2194591 0.2301749 0.2877745 0.3014917 0.3655639 0.3755902 0.3822481 0.3952705 0.4063186 0.4214185 0.4216788 0.4393491 0.4424590 0.4456765 0.4563269 0.4731081 0.5023793 0.5141781 0.5360512 0.5379284 0.5966807 0.6032746 0.8306271 0.8337782 0.8374403 0.8443405 0.8508310 0.8512702 0.8611794 0.8624888 0.8651130 0.8695294 0.8740479 0.8818433 0.8836932 0.8845997 0.8993932 0.9111561 0.9348118 0.9377229 0.9501623 0.9549007 1.0303810 1.0377896 1.1339608 1.1522797 1.1528090 1.1776829 1.2241767 1.2659729 1.2743497 1.3244514 1.3995516 1.4264766 1.4657072 1.5025796 1.5292327 1.5870790 1.6116350 1.6236040 1.6885298 1.7178924 1.7462078 1.7511388 1.7666071 1.7805965 1.8152277 1.8659666 1.8981444 1.9208188 1.9643990 1.9663835 1.9700515 1.9785854 1.9938236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2310.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 1034.986 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.050 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.48148 0.00000 708 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452243 -3.3451556 -3.3404612 -3.3403929 -3.3345819 -3.3345673 -1.9695159 -1.9695061 -1.9692899 -1.9692823 -1.9690303 -1.9690266 -1.9689466 -1.9689447 -1.9679506 -1.9679478 -1.7160394 -1.7157526 -0.8196285 -0.8187809 -0.5475086 -0.5448705 -0.5360189 -0.5337553 -0.3931091 -0.3915467 -0.1724057 -0.1705039 0.2289700 0.2297501 0.2921102 0.2939758 0.3739286 0.3769556 0.3828508 0.3850264 0.4125276 0.4187940 0.4212035 0.4237754 0.4430390 0.4457040 0.4623654 0.4663466 0.5075025 0.5120490 0.5351913 0.5365906 0.5985723 0.6010969 0.8234694 0.8244959 0.8335140 0.8348864 0.8528788 0.8533075 0.8577906 0.8579343 0.8640325 0.8644417 0.8798016 0.8802283 0.8840518 0.8846954 0.8867882 0.8882643 0.9355234 0.9366902 1.0214593 1.0230818 1.0510289 1.0560891 1.1014972 1.1102780 1.1519660 1.1658323 1.2062671 1.2132535 1.3566491 1.3730473 1.4366136 1.4461857 1.4879815 1.4916142 1.5046719 1.5082112 1.5766349 1.5918486 1.6290067 1.6557139 1.7071936 1.7078325 1.8143947 1.8164625 1.8946593 1.9091978 1.9100062 1.9273435 1.9352853 1.9445158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1452.054 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.40741 0.48148 0.08333 709 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452246 -3.3451555 -3.3404615 -3.3403931 -3.3345827 -3.3345683 -1.9695122 -1.9695077 -1.9692924 -1.9692821 -1.9690508 -1.9690362 -1.9689502 -1.9689468 -1.9679589 -1.9679555 -1.7160397 -1.7157529 -0.8196283 -0.8187804 -0.5475223 -0.5448800 -0.5360196 -0.5337554 -0.3930951 -0.3915335 -0.1723777 -0.1704818 0.2284572 0.2294719 0.2922337 0.2939397 0.3735342 0.3765770 0.3831860 0.3856025 0.4125781 0.4187470 0.4217710 0.4244344 0.4430102 0.4456133 0.4622834 0.4664781 0.5074494 0.5120119 0.5350849 0.5363111 0.5985320 0.6010398 0.8238890 0.8253662 0.8336977 0.8350553 0.8527924 0.8532124 0.8574082 0.8577650 0.8638709 0.8642117 0.8793695 0.8801316 0.8838510 0.8848317 0.8870853 0.8886652 0.9354271 0.9367993 1.0158882 1.0183018 1.0498872 1.0550714 1.1038086 1.1123880 1.1538791 1.1673620 1.2084488 1.2152032 1.3503981 1.3683832 1.4361027 1.4473694 1.4828180 1.4994217 1.5020663 1.5137945 1.5783001 1.5958277 1.6322849 1.6576358 1.7083250 1.7089536 1.8104457 1.8122650 1.8894291 1.8975530 1.9215320 1.9275374 1.9408388 1.9491859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2297.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.48148 0.16667 710 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452243 -3.3451556 -3.3404612 -3.3403932 -3.3345832 -3.3345686 -1.9695071 -1.9695003 -1.9692973 -1.9692873 -1.9690518 -1.9690421 -1.9689468 -1.9689451 -1.9679633 -1.9679629 -1.7160397 -1.7157529 -0.8196268 -0.8187785 -0.5475569 -0.5449024 -0.5360182 -0.5337520 -0.3930554 -0.3914949 -0.1723004 -0.1704205 0.2270936 0.2287147 0.2923177 0.2940647 0.3725851 0.3757004 0.3840662 0.3870323 0.4126536 0.4186179 0.4231778 0.4264539 0.4429450 0.4453469 0.4621026 0.4668132 0.5073141 0.5119187 0.5347933 0.5355467 0.5984437 0.6008877 0.8254190 0.8274753 0.8349373 0.8361303 0.8522981 0.8526646 0.8585285 0.8588798 0.8641114 0.8646672 0.8788273 0.8800274 0.8838162 0.8847077 0.8879646 0.8900961 0.9352402 0.9371376 1.0029539 1.0055876 1.0458284 1.0510082 1.1105330 1.1191004 1.1580000 1.1701724 1.2148942 1.2211938 1.3356523 1.3559478 1.4334589 1.4470370 1.4776755 1.4972929 1.5160164 1.5266090 1.5824308 1.6050769 1.6412934 1.6638170 1.7115666 1.7132478 1.8010445 1.8022507 1.8768903 1.8898407 1.9268013 1.9284058 1.9527523 1.9603692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 960.398 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.152 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.48148 0.25000 711 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452245 -3.3451555 -3.3404611 -3.3403932 -3.3345834 -3.3345688 -1.9695079 -1.9695009 -1.9692984 -1.9692913 -1.9690557 -1.9690509 -1.9689454 -1.9689451 -1.9679654 -1.9679638 -1.7160397 -1.7157530 -0.8196248 -0.8187764 -0.5476040 -0.5449331 -0.5360165 -0.5337471 -0.3930016 -0.3914431 -0.1721944 -0.1703367 0.2253051 0.2276885 0.2920000 0.2945893 0.3714912 0.3747278 0.3851957 0.3887780 0.4126263 0.4183345 0.4250777 0.4294528 0.4428574 0.4448857 0.4619381 0.4672061 0.5071140 0.5117752 0.5343295 0.5345271 0.5983229 0.6006829 0.8275416 0.8298424 0.8365470 0.8377364 0.8519365 0.8521771 0.8599162 0.8602333 0.8645541 0.8653974 0.8780271 0.8797705 0.8838276 0.8845461 0.8902373 0.8929920 0.9349573 0.9374624 0.9864847 0.9888805 1.0401544 1.0446916 1.1203515 1.1287796 1.1615449 1.1719640 1.2244898 1.2309819 1.3178665 1.3392313 1.4283748 1.4421837 1.4761669 1.4928581 1.5354208 1.5445469 1.5877341 1.6142239 1.6537733 1.6736268 1.7176511 1.7210390 1.7890120 1.7902080 1.8641522 1.8826826 1.9243505 1.9272720 1.9648307 1.9716543 1.9937604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 997 128 allocate hpanel 1.0 MB dimensions 997 128 allocate spanelus 1.0 MB dimensions 997 128 allocate slen 1.0 MB dimensions 997 128 allocate x2 1.0 MB dimensions 997 128 allocate legendre 12.7 MB dimensions 997 13 128 allocate al,bl (row) 0.3 MB dimensions 997 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 997 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 997 2 allocate phsc 0.0 MB dimensions 997 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2202.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 993.511 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.681 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.48148 0.33333 712 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452243 -3.3451554 -3.3404607 -3.3403932 -3.3345833 -3.3345687 -1.9695051 -1.9694971 -1.9692852 -1.9692777 -1.9690613 -1.9690574 -1.9689441 -1.9689382 -1.9679633 -1.9679627 -1.7160397 -1.7157529 -0.8196222 -0.8187737 -0.5476500 -0.5449633 -0.5360141 -0.5337418 -0.3929473 -0.3913912 -0.1720880 -0.1702529 0.2235908 0.2266744 0.2915174 0.2952018 0.3705535 0.3739217 0.3862930 0.3904082 0.4125076 0.4179488 0.4270467 0.4326664 0.4427774 0.4442243 0.4618701 0.4675252 0.5068934 0.5116142 0.5333551 0.5339799 0.5982047 0.6004797 0.8297277 0.8317512 0.8380609 0.8396481 0.8516546 0.8518057 0.8611094 0.8617267 0.8654432 0.8665067 0.8776735 0.8799772 0.8838449 0.8844773 0.8945448 0.8980404 0.9346292 0.9374486 0.9694006 0.9713400 1.0350076 1.0386870 1.1308417 1.1385917 1.1632441 1.1723281 1.2355376 1.2437893 1.3000197 1.3208940 1.4226903 1.4360303 1.4768816 1.4893507 1.5502563 1.5644375 1.5949746 1.6202459 1.6672799 1.6835605 1.7275642 1.7316910 1.7776557 1.7794246 1.8530923 1.8748620 1.9150106 1.9208182 1.9718657 1.9764643 1.9828228 1.9904999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2338.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1031.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.873 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.40741 0.48148 0.41667 713 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452242 -3.3451555 -3.3404604 -3.3403933 -3.3345828 -3.3345679 -1.9695046 -1.9694968 -1.9692703 -1.9692665 -1.9690587 -1.9690568 -1.9689473 -1.9689313 -1.9679493 -1.9679456 -1.7160396 -1.7157529 -0.8196204 -0.8187716 -0.5476831 -0.5449850 -0.5360121 -0.5337371 -0.3929077 -0.3913530 -0.1720098 -0.1701918 0.2223779 0.2259395 0.2911356 0.2956339 0.3699399 0.3734022 0.3870917 0.3915677 0.4123801 0.4176208 0.4285289 0.4352837 0.4427429 0.4434415 0.4618881 0.4677071 0.5067197 0.5114840 0.5325467 0.5336482 0.5981222 0.6003334 0.8313833 0.8329167 0.8391790 0.8413614 0.8515325 0.8516371 0.8619967 0.8625154 0.8660857 0.8677795 0.8773303 0.8800615 0.8840041 0.8843926 0.9008880 0.9048154 0.9340802 0.9363461 0.9555505 0.9564787 1.0315911 1.0346312 1.1392851 1.1462018 1.1632128 1.1716574 1.2464445 1.2582269 1.2840509 1.3032820 1.4184734 1.4315538 1.4780311 1.4870176 1.5583040 1.5782457 1.6054115 1.6218629 1.6789254 1.6895450 1.7391275 1.7418849 1.7695987 1.7728148 1.8450258 1.8659283 1.9026241 1.9107714 1.9687111 1.9742237 1.9789859 1.9833536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2122.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1016.866 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.341 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.40741 0.48148 0.50000 714 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452244 -3.3451552 -3.3404602 -3.3403931 -3.3345821 -3.3345678 -1.9695003 -1.9694966 -1.9692779 -1.9692528 -1.9690589 -1.9690550 -1.9689422 -1.9689308 -1.9679373 -1.9679356 -1.7160395 -1.7157528 -0.8196197 -0.8187708 -0.5476953 -0.5449928 -0.5360111 -0.5337357 -0.3928930 -0.3913389 -0.1719813 -0.1701693 0.2219426 0.2256719 0.2909940 0.2957850 0.3697254 0.3732243 0.3873868 0.3919869 0.4123333 0.4174890 0.4290804 0.4363717 0.4428714 0.4428801 0.4619111 0.4677584 0.5066532 0.5114341 0.5322483 0.5335280 0.5980934 0.6002825 0.8322083 0.8333717 0.8394872 0.8420459 0.8514680 0.8516123 0.8622727 0.8626550 0.8665144 0.8681240 0.8774312 0.8800796 0.8839161 0.8842992 0.9046939 0.9088402 0.9335317 0.9347432 0.9494631 0.9508737 1.0303910 1.0332188 1.1427011 1.1492797 1.1626810 1.1711667 1.2526820 1.2697061 1.2732897 1.2933853 1.4169609 1.4299706 1.4785787 1.4861257 1.5607214 1.5824606 1.6132747 1.6196847 1.6841048 1.6908945 1.7450307 1.7457104 1.7670756 1.7707912 1.8419860 1.8606131 1.8980047 1.9048302 1.9669128 1.9696719 1.9808474 1.9821010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 980 allocate HS 7.3 MB allocate Z 22.4 MB allocate spanel 1.0 MB dimensions 980 128 allocate hpanel 1.0 MB dimensions 980 128 allocate spanelus 1.0 MB dimensions 980 128 allocate slen 1.0 MB dimensions 980 128 allocate x2 1.0 MB dimensions 980 128 allocate legendre 12.4 MB dimensions 980 13 128 allocate al,bl (row) 0.3 MB dimensions 980 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 980 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 980 2 allocate phsc 0.0 MB dimensions 980 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4481.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2295.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 1012.034 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.252 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.00000 715 MATRIX SIZE 980 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452864 -3.3451618 -3.3404557 -3.3403325 -3.3345873 -3.3345607 -1.9695046 -1.9694943 -1.9692910 -1.9692641 -1.9690259 -1.9690213 -1.9689456 -1.9689412 -1.9679384 -1.9679331 -1.7160528 -1.7155338 -0.8206409 -0.8191155 -0.5480234 -0.5409230 -0.5401877 -0.5337688 -0.3929155 -0.3901101 -0.1726556 -0.1692122 0.2276292 0.2291054 0.2911776 0.2947211 0.3723419 0.3777497 0.3844458 0.3896542 0.4091657 0.4216978 0.4217043 0.4265144 0.4422632 0.4478739 0.4588060 0.4676506 0.5046908 0.5151329 0.5308496 0.5323375 0.5960067 0.6006399 0.8241709 0.8273216 0.8312375 0.8353128 0.8530979 0.8535942 0.8583102 0.8588338 0.8639068 0.8645385 0.8802517 0.8810114 0.8833612 0.8854840 0.8873233 0.8899519 0.9336134 0.9362647 1.0233459 1.0248045 1.0456800 1.0576150 1.1001564 1.1203147 1.1428208 1.1851957 1.1863080 1.2116303 1.3599329 1.4024423 1.4367850 1.4686495 1.4697765 1.4850479 1.5009705 1.5392015 1.5410004 1.5916669 1.6212003 1.6841087 1.6977613 1.7073629 1.8070379 1.8132178 1.8881111 1.8982487 1.9190110 1.9332183 1.9338482 1.9504315 1.9987647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 22.6 MB allocate spanel 1.0 MB dimensions 989 128 allocate hpanel 1.0 MB dimensions 989 128 allocate spanelus 1.0 MB dimensions 989 128 allocate slen 1.0 MB dimensions 989 128 allocate x2 1.0 MB dimensions 989 128 allocate legendre 12.6 MB dimensions 989 13 128 allocate al,bl (row) 0.3 MB dimensions 989 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 989 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 989 2 allocate phsc 0.0 MB dimensions 989 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4606.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2198.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 992.166 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.439 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.08333 716 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452864 -3.3451621 -3.3404561 -3.3403325 -3.3345880 -3.3345624 -1.9695056 -1.9694944 -1.9692945 -1.9692799 -1.9690486 -1.9690266 -1.9689468 -1.9689435 -1.9679599 -1.9679540 -1.7160531 -1.7155342 -0.8206407 -0.8191151 -0.5480385 -0.5409226 -0.5401974 -0.5337703 -0.3929004 -0.3900960 -0.1726261 -0.1691928 0.2271089 0.2290200 0.2911824 0.2944366 0.3721579 0.3777666 0.3843891 0.3901232 0.4091475 0.4215649 0.4221492 0.4275473 0.4422817 0.4478805 0.4584440 0.4678441 0.5046665 0.5151341 0.5308562 0.5320044 0.5959926 0.6005882 0.8244428 0.8283046 0.8315289 0.8353278 0.8526510 0.8534263 0.8581299 0.8585405 0.8637676 0.8643788 0.8795108 0.8813194 0.8830270 0.8851215 0.8873537 0.8904066 0.9334023 0.9363609 1.0164509 1.0210215 1.0438451 1.0557280 1.1034379 1.1234571 1.1451247 1.1851167 1.1902458 1.2133395 1.3529380 1.4023655 1.4260515 1.4668592 1.4739943 1.4894475 1.5038570 1.5407009 1.5436842 1.5962229 1.6248187 1.6862615 1.6979812 1.7082868 1.8030752 1.8085343 1.8876222 1.8878599 1.9306721 1.9370870 1.9373768 1.9491721 1.9998137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 996 128 allocate hpanel 1.0 MB dimensions 996 128 allocate spanelus 1.0 MB dimensions 996 128 allocate slen 1.0 MB dimensions 996 128 allocate x2 1.0 MB dimensions 996 128 allocate legendre 12.6 MB dimensions 996 13 128 allocate al,bl (row) 0.3 MB dimensions 996 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 996 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 996 2 allocate phsc 0.0 MB dimensions 996 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 1045.553 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.473 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.16667 717 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452867 -3.3451622 -3.3404561 -3.3403330 -3.3345888 -3.3345627 -1.9695058 -1.9694956 -1.9693040 -1.9692915 -1.9690531 -1.9690427 -1.9689520 -1.9689475 -1.9679635 -1.9679630 -1.7160531 -1.7155342 -0.8206394 -0.8191132 -0.5480764 -0.5409160 -0.5402239 -0.5337700 -0.3928580 -0.3900564 -0.1725435 -0.1691386 0.2257236 0.2287878 0.2907324 0.2941119 0.3716900 0.3778545 0.3842832 0.3913464 0.4090880 0.4211778 0.4234422 0.4303576 0.4423553 0.4479235 0.4574847 0.4682974 0.5046105 0.5151270 0.5308850 0.5310850 0.5959708 0.6004546 0.8256111 0.8308702 0.8323632 0.8360805 0.8523024 0.8528667 0.8587301 0.8593856 0.8637843 0.8648140 0.8786034 0.8812930 0.8826338 0.8849859 0.8880301 0.8919503 0.9327972 0.9366372 1.0025690 1.0078579 1.0393480 1.0505439 1.1114330 1.1317733 1.1507414 1.1850203 1.2001034 1.2188025 1.3367831 1.4004424 1.4043079 1.4602974 1.4814927 1.4923994 1.5192810 1.5441103 1.5515949 1.6074509 1.6348183 1.6930535 1.6985573 1.7117404 1.7936284 1.7972021 1.8720957 1.8879295 1.9416443 1.9460133 1.9467228 1.9512093 1.9932179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 998 2 allocate phsc 0.0 MB dimensions 998 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2311.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 1019.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.728 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.25000 718 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452867 -3.3451623 -3.3404558 -3.3403332 -3.3345891 -3.3345626 -1.9695075 -1.9694989 -1.9692977 -1.9692911 -1.9690529 -1.9690520 -1.9689482 -1.9689457 -1.9679665 -1.9679653 -1.7160531 -1.7155343 -0.8206372 -0.8191107 -0.5481271 -0.5409065 -0.5402587 -0.5337688 -0.3928000 -0.3900022 -0.1724300 -0.1690645 0.2239072 0.2284723 0.2893595 0.2943915 0.3711198 0.3780598 0.3841970 0.3929305 0.4089592 0.4206180 0.4252818 0.4342673 0.4424933 0.4479847 0.4561471 0.4687356 0.5045354 0.5151276 0.5298054 0.5309258 0.5959432 0.6002717 0.8274950 0.8335443 0.8335833 0.8375262 0.8520025 0.8524555 0.8602558 0.8610778 0.8640364 0.8658358 0.8774115 0.8816096 0.8825300 0.8848559 0.8899241 0.8952100 0.9319357 0.9368950 0.9855413 0.9901506 1.0339743 1.0434731 1.1219589 1.1416141 1.1570007 1.1848979 1.2124160 1.2287339 1.3176201 1.3790705 1.3968819 1.4521735 1.4870122 1.4921985 1.5444915 1.5475927 1.5618205 1.6201628 1.6488154 1.6990532 1.7042772 1.7191995 1.7816539 1.7844209 1.8581062 1.8882505 1.9358437 1.9462894 1.9543523 1.9740249 1.9745179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1058.597 Mflops Seclr4(Backtransform (CPU)) : 0.060 431.827 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.44444 0.33333 719 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452876 -3.3451622 -3.3404565 -3.3403338 -3.3345889 -3.3345632 -1.9695153 -1.9695113 -1.9693090 -1.9692923 -1.9690662 -1.9690624 -1.9689604 -1.9689477 -1.9679732 -1.9679647 -1.7160531 -1.7155344 -0.8206350 -0.8191088 -0.5481780 -0.5408966 -0.5402953 -0.5337679 -0.3927427 -0.3899493 -0.1723164 -0.1689909 0.2221674 0.2281572 0.2877189 0.2948991 0.3706107 0.3783502 0.3841319 0.3944679 0.4087890 0.4200013 0.4271559 0.4384321 0.4426862 0.4480428 0.4546279 0.4689562 0.5044563 0.5151299 0.5284903 0.5309617 0.5959065 0.6000898 0.8293286 0.8348660 0.8349123 0.8394872 0.8516886 0.8519262 0.8611905 0.8624539 0.8644453 0.8669521 0.8762233 0.8816674 0.8824268 0.8842969 0.8938929 0.9004788 0.9309913 0.9366168 0.9683215 0.9717159 1.0292585 1.0368898 1.1326652 1.1498156 1.1618082 1.1847587 1.2249290 1.2429414 1.2986371 1.3534163 1.3933629 1.4446553 1.4907330 1.4915924 1.5501885 1.5704365 1.5725170 1.6286643 1.6635598 1.6986870 1.7199237 1.7308228 1.7698210 1.7738131 1.8471185 1.8871100 1.9205587 1.9327394 1.9615487 1.9676542 1.9926946 1.9951193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 1000 128 allocate hpanel 1.0 MB dimensions 1000 128 allocate spanelus 1.0 MB dimensions 1000 128 allocate slen 1.0 MB dimensions 1000 128 allocate x2 1.0 MB dimensions 1000 128 allocate legendre 12.7 MB dimensions 1000 13 128 allocate al,bl (row) 0.3 MB dimensions 1000 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1000 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1000 2 allocate phsc 0.0 MB dimensions 1000 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1129.943 Mflops Seclr4(Backtransform (CPU)) : 0.060 429.167 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.41667 720 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452872 -3.3451621 -3.3404554 -3.3403338 -3.3345887 -3.3345616 -1.9695143 -1.9695083 -1.9692937 -1.9692607 -1.9690624 -1.9690556 -1.9689576 -1.9689343 -1.9679639 -1.9679413 -1.7160529 -1.7155343 -0.8206330 -0.8191059 -0.5482130 -0.5408888 -0.5403204 -0.5337655 -0.3926997 -0.3899090 -0.1722324 -0.1689370 0.2209379 0.2279286 0.2864904 0.2952815 0.3702733 0.3786171 0.3841081 0.3955912 0.4086439 0.4195343 0.4285375 0.4418735 0.4428893 0.4480955 0.4531834 0.4689655 0.5044075 0.5151339 0.5275188 0.5309990 0.5958910 0.5999581 0.8310589 0.8355968 0.8360388 0.8415617 0.8518058 0.8519688 0.8622761 0.8636016 0.8650014 0.8686970 0.8757341 0.8820922 0.8826777 0.8842837 0.9000728 0.9075156 0.9304010 0.9348888 0.9550343 0.9558628 1.0261416 1.0325046 1.1408753 1.1549487 1.1646313 1.1847306 1.2362906 1.2590246 1.2824470 1.3305717 1.3910939 1.4395260 1.4911442 1.4929418 1.5517563 1.5761348 1.5982386 1.6284671 1.6760016 1.6966854 1.7378431 1.7432452 1.7607986 1.7674659 1.8400347 1.8803399 1.9007454 1.9203673 1.9691362 1.9692740 1.9798223 1.9880485 1.9978532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2300.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1054.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.128 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.44444 0.50000 721 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3452876 -3.3451628 -3.3404556 -3.3403337 -3.3345877 -3.3345621 -1.9695224 -1.9695118 -1.9692875 -1.9692621 -1.9690716 -1.9690606 -1.9689583 -1.9689387 -1.9679598 -1.9679336 -1.7160530 -1.7155343 -0.8206327 -0.8191055 -0.5482267 -0.5408862 -0.5403294 -0.5337650 -0.3926845 -0.3898948 -0.1722019 -0.1689176 0.2204956 0.2278448 0.2860375 0.2954159 0.3701534 0.3787241 0.3841008 0.3960005 0.4085825 0.4193525 0.4290453 0.4429064 0.4433907 0.4481104 0.4524740 0.4689304 0.5043835 0.5151449 0.5271567 0.5310082 0.5958788 0.5999105 0.8318755 0.8354024 0.8364281 0.8423666 0.8514028 0.8519181 0.8626365 0.8636596 0.8652854 0.8691178 0.8752386 0.8821895 0.8822803 0.8843349 0.9038691 0.9116450 0.9301107 0.9326842 0.9480331 0.9507858 1.0250449 1.0309477 1.1440267 1.1566172 1.1655855 1.1846223 1.2421882 1.2681385 1.2746877 1.3192418 1.3903007 1.4377208 1.4909507 1.4936879 1.5522674 1.5779657 1.6174988 1.6183695 1.6819596 1.6945224 1.7471112 1.7497432 1.7559007 1.7655030 1.8375100 1.8719479 1.8954559 1.9149239 1.9712986 1.9744852 1.9778877 1.9789273 1.9906276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 984 allocate HS 7.4 MB allocate Z 22.5 MB allocate spanel 1.0 MB dimensions 984 128 allocate hpanel 1.0 MB dimensions 984 128 allocate spanelus 1.0 MB dimensions 984 128 allocate slen 1.0 MB dimensions 984 128 allocate x2 1.0 MB dimensions 984 128 allocate legendre 12.5 MB dimensions 984 13 128 allocate al,bl (row) 0.3 MB dimensions 984 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 984 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 984 2 allocate phsc 0.0 MB dimensions 984 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4536.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2215.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1176.252 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.474 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.44444 0.48148 0.00000 722 MATRIX SIZE 984 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452792 -3.3452376 -3.3403830 -3.3403414 -3.3345784 -3.3345692 -1.9695083 -1.9695052 -1.9692938 -1.9692688 -1.9690269 -1.9690228 -1.9689488 -1.9689430 -1.9679398 -1.9679361 -1.7157716 -1.7155977 -0.8208646 -0.8203567 -0.5456919 -0.5431578 -0.5385009 -0.5361964 -0.3912141 -0.3902813 -0.1709188 -0.1697639 0.2268719 0.2273780 0.2923956 0.2936269 0.3736929 0.3754976 0.3884947 0.3905944 0.4133175 0.4178170 0.4258788 0.4276321 0.4437779 0.4458341 0.4603666 0.4637795 0.5087271 0.5136767 0.5258296 0.5263922 0.5964306 0.5979797 0.8259919 0.8276113 0.8318718 0.8337381 0.8532793 0.8534243 0.8588406 0.8590721 0.8640380 0.8642096 0.8809797 0.8813379 0.8836967 0.8846855 0.8891050 0.8901216 0.9314564 0.9324195 1.0271406 1.0276098 1.0462465 1.0516570 1.1063297 1.1131075 1.1563342 1.1711080 1.1941848 1.2030931 1.3806220 1.3983551 1.4510183 1.4686748 1.4795006 1.4865173 1.5055285 1.5222485 1.5663636 1.5858373 1.6314256 1.6587767 1.6893147 1.6942757 1.8020805 1.8046719 1.8966997 1.9085877 1.9290704 1.9339275 1.9355977 1.9539144 1.9949435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4620.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2205.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1018.687 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.950 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.48148 0.08333 723 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452793 -3.3452376 -3.3403830 -3.3403414 -3.3345789 -3.3345706 -1.9695063 -1.9695029 -1.9692895 -1.9692853 -1.9690351 -1.9690265 -1.9689476 -1.9689461 -1.9679606 -1.9679544 -1.7157719 -1.7155981 -0.8208641 -0.8203563 -0.5457035 -0.5431658 -0.5385047 -0.5361988 -0.3911983 -0.3902658 -0.1708924 -0.1697405 0.2265696 0.2272262 0.2921460 0.2932806 0.3737023 0.3755672 0.3885443 0.3907989 0.4132537 0.4177103 0.4265405 0.4285292 0.4437704 0.4458179 0.4602095 0.4638453 0.5086920 0.5136501 0.5256679 0.5263574 0.5964156 0.5979545 0.8264273 0.8281860 0.8322553 0.8339190 0.8528979 0.8532759 0.8588237 0.8589485 0.8639349 0.8641492 0.8806016 0.8813642 0.8837294 0.8843418 0.8891616 0.8904999 0.9313225 0.9323767 1.0205085 1.0224461 1.0443290 1.0495078 1.1102882 1.1170925 1.1589109 1.1736941 1.1958562 1.2047687 1.3741641 1.3939018 1.4418252 1.4617933 1.4859781 1.4937609 1.5096267 1.5258740 1.5689377 1.5898202 1.6333608 1.6598626 1.6909211 1.6956869 1.7979378 1.8003023 1.8951566 1.9011184 1.9349264 1.9369194 1.9420731 1.9555036 1.9927732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 995 128 allocate hpanel 1.0 MB dimensions 995 128 allocate spanelus 1.0 MB dimensions 995 128 allocate slen 1.0 MB dimensions 995 128 allocate x2 1.0 MB dimensions 995 128 allocate legendre 12.6 MB dimensions 995 13 128 allocate al,bl (row) 0.3 MB dimensions 995 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 995 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 995 2 allocate phsc 0.0 MB dimensions 995 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2189.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1227.508 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.636 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.44444 0.48148 0.16667 724 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452793 -3.3452378 -3.3403830 -3.3403418 -3.3345798 -3.3345710 -1.9695049 -1.9695005 -1.9693004 -1.9692937 -1.9690497 -1.9690413 -1.9689498 -1.9689480 -1.9679646 -1.9679643 -1.7157719 -1.7155981 -0.8208625 -0.8203544 -0.5457326 -0.5431850 -0.5385129 -0.5362027 -0.3911549 -0.3902232 -0.1708183 -0.1696760 0.2257510 0.2268117 0.2913149 0.2925048 0.3737297 0.3757743 0.3886985 0.3913637 0.4130665 0.4174097 0.4283775 0.4309782 0.4437618 0.4457800 0.4598008 0.4639977 0.5085962 0.5135691 0.5252228 0.5262583 0.5963871 0.5978869 0.8277516 0.8297811 0.8333977 0.8348935 0.8525766 0.8527888 0.8596347 0.8597759 0.8640101 0.8644220 0.8799786 0.8811286 0.8833223 0.8842245 0.8903279 0.8918897 0.9308291 0.9322509 1.0059242 1.0080394 1.0393945 1.0439265 1.1197364 1.1267849 1.1647742 1.1784407 1.2022894 1.2104467 1.3582868 1.3806618 1.4272263 1.4498165 1.4949471 1.5000788 1.5255290 1.5364822 1.5750432 1.5994642 1.6391308 1.6630304 1.6963085 1.7006344 1.7877013 1.7894149 1.8881824 1.8928437 1.9413028 1.9429840 1.9550047 1.9611617 1.9873771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 22.9 MB allocate spanel 1.0 MB dimensions 999 128 allocate hpanel 1.0 MB dimensions 999 128 allocate spanelus 1.0 MB dimensions 999 128 allocate slen 1.0 MB dimensions 999 128 allocate x2 1.0 MB dimensions 999 128 allocate legendre 12.7 MB dimensions 999 13 128 allocate al,bl (row) 0.3 MB dimensions 999 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 999 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 999 2 allocate phsc 0.0 MB dimensions 999 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4747.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 999.502 Mflops Seclr4(Backtransform (CPU)) : 0.060 424.150 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.48148 0.25000 725 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452795 -3.3452378 -3.3403830 -3.3403420 -3.3345801 -3.3345712 -1.9695045 -1.9695009 -1.9693000 -1.9692990 -1.9690574 -1.9690542 -1.9689504 -1.9689496 -1.9679678 -1.9679663 -1.7157720 -1.7155982 -0.8208602 -0.8203520 -0.5457721 -0.5432107 -0.5385234 -0.5362075 -0.3910957 -0.3901651 -0.1707169 -0.1695875 0.2246502 0.2262467 0.2899436 0.2917265 0.3737717 0.3760875 0.3889419 0.3921610 0.4127788 0.4169706 0.4309308 0.4343743 0.4437499 0.4456682 0.4592522 0.4641260 0.5084596 0.5134508 0.5246047 0.5261200 0.5963478 0.5977981 0.8295643 0.8316174 0.8350088 0.8363795 0.8522215 0.8524153 0.8610238 0.8612634 0.8643910 0.8650373 0.8792581 0.8808191 0.8831947 0.8840892 0.8928268 0.8948225 0.9301059 0.9319892 0.9878248 0.9895295 1.0334466 1.0371163 1.1310856 1.1379241 1.1703509 1.1812844 1.2146744 1.2213915 1.3379185 1.3605120 1.4151126 1.4380917 1.4998384 1.5036697 1.5476953 1.5511750 1.5815144 1.6096695 1.6480194 1.6674615 1.7063907 1.7103967 1.7752708 1.7765213 1.8774330 1.8886544 1.9395527 1.9430203 1.9639717 1.9688899 1.9870367 1.9998086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2159.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 1002.543 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.113 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.44444 0.48148 0.33333 726 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452798 -3.3452377 -3.3403833 -3.3403422 -3.3345799 -3.3345715 -1.9695101 -1.9695077 -1.9693034 -1.9692953 -1.9690623 -1.9690585 -1.9689556 -1.9689499 -1.9679704 -1.9679659 -1.7157720 -1.7155982 -0.8208577 -0.8203496 -0.5458113 -0.5432362 -0.5385337 -0.5362120 -0.3910365 -0.3901077 -0.1706153 -0.1694990 0.2235677 0.2256831 0.2885106 0.2910578 0.3738160 0.3764269 0.3892185 0.3929886 0.4124612 0.4164932 0.4335292 0.4379565 0.4437332 0.4453962 0.4586907 0.4641527 0.5083141 0.5133157 0.5239744 0.5259754 0.5963059 0.5977086 0.8312979 0.8332130 0.8364414 0.8380083 0.8519484 0.8521246 0.8621902 0.8627687 0.8650835 0.8661376 0.8784359 0.8804462 0.8829767 0.8837594 0.8973848 0.8997900 0.9293345 0.9314843 0.9694486 0.9706332 1.0282210 1.0311239 1.1415510 1.1475039 1.1738035 1.1823641 1.2310604 1.2375008 1.3157216 1.3367650 1.4067038 1.4286165 1.5017986 1.5065888 1.5642235 1.5691226 1.5877644 1.6162903 1.6579903 1.6714194 1.7217423 1.7250069 1.7639132 1.7652769 1.8686588 1.8840627 1.9249838 1.9285854 1.9704883 1.9719750 1.9916921 1.9945716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5639.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1812.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1230.394 Mflops Seclr4(Backtransform (CPU)) : 0.030 858.521 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.48148 0.41667 727 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3452799 -3.3452379 -3.3403831 -3.3403426 -3.3345798 -3.3345707 -1.9695116 -1.9695065 -1.9692971 -1.9692839 -1.9690705 -1.9690591 -1.9689606 -1.9689501 -1.9679650 -1.9679536 -1.7157719 -1.7155982 -0.8208558 -0.8203475 -0.5458389 -0.5432547 -0.5385411 -0.5362147 -0.3909933 -0.3900648 -0.1705409 -0.1694343 0.2227858 0.2252713 0.2874674 0.2905911 0.3738505 0.3766890 0.3894468 0.3936215 0.4122082 0.4161294 0.4354744 0.4409902 0.4437198 0.4448171 0.4582586 0.4640945 0.5082061 0.5132043 0.5235120 0.5258702 0.5962804 0.5976427 0.8326538 0.8341403 0.8374916 0.8395188 0.8518847 0.8519873 0.8631406 0.8637560 0.8656870 0.8672638 0.8779931 0.8803734 0.8829011 0.8835988 0.9038518 0.9065726 0.9285992 0.9303870 0.9544628 0.9545877 1.0247633 1.0272014 1.1489289 1.1538327 1.1754285 1.1827050 1.2497654 1.2567800 1.2932373 1.3127732 1.4018083 1.4225512 1.5026485 1.5084139 1.5740543 1.5791940 1.5982162 1.6175061 1.6665340 1.6732350 1.7390506 1.7404815 1.7559038 1.7578993 1.8625527 1.8779257 1.9041640 1.9103523 1.9746738 1.9767739 1.9843266 1.9907746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1023.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.873 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.44444 0.48148 0.50000 728 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452794 -3.3452377 -3.3403828 -3.3403421 -3.3345779 -3.3345696 -1.9695065 -1.9695036 -1.9692631 -1.9692615 -1.9690568 -1.9690545 -1.9689582 -1.9689463 -1.9679325 -1.9679255 -1.7157717 -1.7155979 -0.8208546 -0.8203463 -0.5458476 -0.5432600 -0.5385420 -0.5362147 -0.3909764 -0.3900487 -0.1705133 -0.1694106 0.2225021 0.2251216 0.2870904 0.2904239 0.3738653 0.3767878 0.3895464 0.3938624 0.4121278 0.4159939 0.4362061 0.4425662 0.4438449 0.4440249 0.4581000 0.4640581 0.5081697 0.5131697 0.5233468 0.5258356 0.5962740 0.5976258 0.8334313 0.8347429 0.8381165 0.8403406 0.8521633 0.8523469 0.8638338 0.8643075 0.8663521 0.8678888 0.8780014 0.8805629 0.8831462 0.8838925 0.9080706 0.9107738 0.9282087 0.9291727 0.9474702 0.9483657 1.0236014 1.0258637 1.1516215 1.1560346 1.1759485 1.1827999 1.2664215 1.2726442 1.2730052 1.2976472 1.4002228 1.4204999 1.5029247 1.5090544 1.5787143 1.5797441 1.6065268 1.6150649 1.6716066 1.6720403 1.7477199 1.7479184 1.7529079 1.7558422 1.8604165 1.8728491 1.8954038 1.9027096 1.9778027 1.9781637 1.9815851 1.9881697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 982 allocate HS 7.4 MB allocate Z 22.5 MB allocate spanel 1.0 MB dimensions 982 128 allocate hpanel 1.0 MB dimensions 982 128 allocate spanelus 1.0 MB dimensions 982 128 allocate slen 1.0 MB dimensions 982 128 allocate x2 1.0 MB dimensions 982 128 allocate legendre 12.5 MB dimensions 982 13 128 allocate al,bl (row) 0.3 MB dimensions 982 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 982 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 982 2 allocate phsc 0.0 MB dimensions 982 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5260.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2254.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 1052.185 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.805 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.48148 0.48148 0.00000 729 MATRIX SIZE 982 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3453001 -3.3452862 -3.3403364 -3.3403226 -3.3345747 -3.3345718 -1.9695143 -1.9695134 -1.9692734 -1.9692733 -1.9690243 -1.9690241 -1.9689421 -1.9689419 -1.9679289 -1.9679287 -1.7156051 -1.7155469 -0.8214193 -0.8212502 -0.5434795 -0.5411088 -0.5409599 -0.5386662 -0.3901214 -0.3898112 -0.1699603 -0.1695729 0.2258611 0.2260358 0.2928582 0.2932878 0.3736791 0.3742855 0.3925444 0.3934835 0.4139822 0.4157105 0.4292188 0.4298437 0.4446685 0.4454865 0.4602839 0.4617143 0.5114260 0.5155156 0.5177341 0.5201649 0.5957285 0.5962477 0.8281842 0.8299727 0.8302965 0.8321785 0.8535442 0.8536645 0.8596436 0.8597615 0.8640067 0.8640961 0.8818359 0.8820982 0.8835756 0.8839157 0.8908423 0.8912701 0.9289578 0.9293142 1.0313851 1.0326412 1.0429089 1.0460000 1.1100598 1.1125372 1.1651581 1.1734877 1.1873042 1.1933920 1.4030108 1.4147626 1.4461919 1.4605077 1.4830239 1.4830886 1.5200052 1.5275472 1.5761069 1.5879398 1.6299380 1.6446079 1.6789420 1.6821274 1.7949585 1.7960748 1.9036448 1.9089144 1.9341688 1.9346183 1.9588194 1.9666487 1.9872872 1.9914870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 990 128 allocate hpanel 1.0 MB dimensions 990 128 allocate spanelus 1.0 MB dimensions 990 128 allocate slen 1.0 MB dimensions 990 128 allocate x2 1.0 MB dimensions 990 128 allocate legendre 12.6 MB dimensions 990 13 128 allocate al,bl (row) 0.3 MB dimensions 990 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 990 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 990 2 allocate phsc 0.0 MB dimensions 990 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2256.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 1018.687 Mflops Seclr4(Backtransform (CPU)) : 0.040 624.814 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.48148 0.48148 0.08333 730 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3453002 -3.3452860 -3.3403366 -3.3403225 -3.3345760 -3.3345731 -1.9695133 -1.9695042 -1.9692925 -1.9692872 -1.9690279 -1.9690274 -1.9689487 -1.9689427 -1.9679633 -1.9679594 -1.7156054 -1.7155472 -0.8214188 -0.8212497 -0.5434893 -0.5411124 -0.5409699 -0.5386712 -0.3901044 -0.3897948 -0.1699349 -0.1695486 0.2256960 0.2259226 0.2923916 0.2927895 0.3738682 0.3744918 0.3925435 0.3935294 0.4138885 0.4156030 0.4300001 0.4307233 0.4446786 0.4455073 0.4601465 0.4616821 0.5114016 0.5155168 0.5176458 0.5201466 0.5957214 0.5962395 0.8285623 0.8304644 0.8306465 0.8323819 0.8530778 0.8531078 0.8594757 0.8596634 0.8639746 0.8640182 0.8816915 0.8821354 0.8831858 0.8836534 0.8908483 0.8913356 0.9288133 0.9291587 1.0247359 1.0260248 1.0409228 1.0435454 1.1150582 1.1176100 1.1684136 1.1778991 1.1872846 1.1944867 1.3973396 1.4126784 1.4308919 1.4473302 1.4948711 1.4961522 1.5236955 1.5313349 1.5781078 1.5907585 1.6306156 1.6449147 1.6811660 1.6840972 1.7907072 1.7917308 1.9021259 1.9055455 1.9385142 1.9387278 1.9643184 1.9667108 1.9829444 1.9947221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 22.8 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 994 2 allocate phsc 0.0 MB dimensions 994 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2283.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 1082.212 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.48148 0.48148 0.16667 731 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3452999 -3.3452863 -3.3403367 -3.3403225 -3.3345765 -3.3345735 -1.9695059 -1.9695032 -1.9693022 -1.9692870 -1.9690471 -1.9690377 -1.9689518 -1.9689423 -1.9679656 -1.9679646 -1.7156055 -1.7155473 -0.8214170 -0.8212478 -0.5435119 -0.5411165 -0.5409960 -0.5386812 -0.3900593 -0.3897495 -0.1698637 -0.1694806 0.2252460 0.2256147 0.2910854 0.2915051 0.3743821 0.3750661 0.3925413 0.3936632 0.4136246 0.4153082 0.4321518 0.4331202 0.4447234 0.4455935 0.4597745 0.4615825 0.5113285 0.5155144 0.5174052 0.5200932 0.5957136 0.5962170 0.8297657 0.8313699 0.8321200 0.8335324 0.8528012 0.8528524 0.8601756 0.8607370 0.8639965 0.8642004 0.8812403 0.8822430 0.8826166 0.8834987 0.8922270 0.8928539 0.9281851 0.9287112 1.0089395 1.0099239 1.0360547 1.0380004 1.1261562 1.1288804 1.1756653 1.1871875 1.1899799 1.1993241 1.3817266 1.4037548 1.4074358 1.4300906 1.5116473 1.5122937 1.5350243 1.5411786 1.5837522 1.5983662 1.6326813 1.6458103 1.6884658 1.6907920 1.7800443 1.7808395 1.8980405 1.8984749 1.9486601 1.9493196 1.9640404 1.9738560 1.9779703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1004 128 allocate hpanel 1.0 MB dimensions 1004 128 allocate spanelus 1.0 MB dimensions 1004 128 allocate slen 1.0 MB dimensions 1004 128 allocate x2 1.0 MB dimensions 1004 128 allocate legendre 12.7 MB dimensions 1004 13 128 allocate al,bl (row) 0.3 MB dimensions 1004 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1004 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1004 2 allocate phsc 0.0 MB dimensions 1004 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2200.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 1046.045 Mflops Seclr4(Backtransform (CPU)) : 0.050 509.048 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.48148 0.48148 0.25000 732 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3453002 -3.3452863 -3.3403369 -3.3403237 -3.3345770 -3.3345739 -1.9695059 -1.9695051 -1.9693054 -1.9693029 -1.9690588 -1.9690547 -1.9689601 -1.9689528 -1.9679708 -1.9679694 -1.7156055 -1.7155473 -0.8214146 -0.8212452 -0.5435424 -0.5411213 -0.5410336 -0.5386947 -0.3899978 -0.3896886 -0.1697664 -0.1693875 0.2246336 0.2251965 0.2892604 0.2898955 0.3750788 0.3758735 0.3925365 0.3938629 0.4132489 0.4148839 0.4351264 0.4364093 0.4447703 0.4457107 0.4592062 0.4613725 0.5112294 0.5155014 0.5170621 0.5200230 0.5956994 0.5961861 0.8313127 0.8326484 0.8339372 0.8349410 0.8523021 0.8524329 0.8614271 0.8618576 0.8642987 0.8646070 0.8806097 0.8819044 0.8819917 0.8830989 0.8950146 0.8957662 0.9272651 0.9279710 0.9895232 0.9902084 1.0301888 1.0316416 1.1381761 1.1407748 1.1810511 1.1871078 1.2074368 1.2117336 1.3591917 1.3741837 1.4012124 1.4167786 1.5220166 1.5244557 1.5517829 1.5532508 1.5914209 1.6080005 1.6360982 1.6472175 1.7014154 1.7030699 1.7673328 1.7678776 1.8902592 1.8940450 1.9510737 1.9544811 1.9610041 1.9658011 1.9946426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 23.1 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1008 2 allocate phsc 0.0 MB dimensions 1008 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4877.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2179.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1422.490 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.48148 0.48148 0.33333 733 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3453006 -3.3452866 -3.3403369 -3.3403237 -3.3345772 -3.3345742 -1.9695074 -1.9695064 -1.9693171 -1.9693040 -1.9690670 -1.9690656 -1.9689652 -1.9689533 -1.9679709 -1.9679692 -1.7156055 -1.7155473 -0.8214122 -0.8212430 -0.5435731 -0.5411261 -0.5410707 -0.5387079 -0.3899365 -0.3896276 -0.1696690 -0.1692944 0.2240251 0.2247814 0.2874585 0.2883708 0.3757709 0.3767056 0.3925345 0.3940871 0.4128586 0.4144428 0.4381805 0.4397777 0.4447841 0.4458284 0.4585180 0.4610557 0.5111309 0.5155035 0.5167095 0.5199571 0.5956879 0.5961585 0.8328766 0.8340917 0.8354568 0.8365662 0.8521048 0.8521829 0.8630047 0.8636708 0.8647058 0.8652715 0.8798557 0.8813302 0.8818235 0.8827908 0.8998449 0.9007531 0.9262999 0.9271599 0.9701304 0.9705760 1.0250069 1.0261277 1.1482627 1.1504465 1.1832469 1.1870000 1.2285203 1.2312947 1.3331676 1.3443208 1.3958589 1.4076589 1.5273661 1.5328094 1.5625145 1.5692964 1.5984317 1.6165623 1.6402268 1.6491093 1.7196027 1.7207734 1.7561391 1.7565815 1.8840047 1.8899773 1.9307127 1.9318894 1.9706443 1.9723615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 23.0 MB allocate spanel 1.0 MB dimensions 1005 128 allocate hpanel 1.0 MB dimensions 1005 128 allocate spanelus 1.0 MB dimensions 1005 128 allocate slen 1.0 MB dimensions 1005 128 allocate x2 1.0 MB dimensions 1005 128 allocate legendre 12.8 MB dimensions 1005 13 128 allocate al,bl (row) 0.3 MB dimensions 1005 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1005 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 1005 2 allocate phsc 0.0 MB dimensions 1005 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4833.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2306.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 1010.025 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.891 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.48148 0.48148 0.41667 734 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3453000 -3.3452866 -3.3403372 -3.3403235 -3.3345768 -3.3345736 -1.9695054 -1.9694959 -1.9693022 -1.9692977 -1.9690684 -1.9690633 -1.9689643 -1.9689630 -1.9679641 -1.9679612 -1.7156054 -1.7155472 -0.8214100 -0.8212406 -0.5435949 -0.5411285 -0.5410965 -0.5387170 -0.3898905 -0.3895819 -0.1695974 -0.1692261 0.2235817 0.2244794 0.2861702 0.2872940 0.3762740 0.3773316 0.3925386 0.3942697 0.4125680 0.4141129 0.4405521 0.4423493 0.4447288 0.4459159 0.4578888 0.4607328 0.5110572 0.5155080 0.5164483 0.5199095 0.5956835 0.5961390 0.8340946 0.8354242 0.8363723 0.8377842 0.8521080 0.8522073 0.8642014 0.8649130 0.8653094 0.8662782 0.8794538 0.8807545 0.8821061 0.8828793 0.9064059 0.9074025 0.9256543 0.9263628 0.9540147 0.9541344 1.0215717 1.0225063 1.1548588 1.1566079 1.1840943 1.1869756 1.2520348 1.2543788 1.3062433 1.3157184 1.3923780 1.4022791 1.5301897 1.5374885 1.5687247 1.5810766 1.6028855 1.6221633 1.6433669 1.6512724 1.7390137 1.7393219 1.7487638 1.7492359 1.8801657 1.8860254 1.9050932 1.9074864 1.9772530 1.9778568 1.9938317 1.9989229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 22.7 MB allocate spanel 1.0 MB dimensions 992 128 allocate hpanel 1.0 MB dimensions 992 128 allocate spanelus 1.0 MB dimensions 992 128 allocate slen 1.0 MB dimensions 992 128 allocate x2 1.0 MB dimensions 992 128 allocate legendre 12.6 MB dimensions 992 13 128 allocate al,bl (row) 0.3 MB dimensions 992 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 992 2 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 allocate YL 0.5 MB dimensions 15 992 2 allocate phsc 0.0 MB dimensions 992 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2218.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 1549.510 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.341 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.48148 0.48148 0.50000 735 MATRIX SIZE 992 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3453003 -3.3452858 -3.3403367 -3.3403229 -3.3345747 -3.3345719 -1.9694948 -1.9694936 -1.9692654 -1.9692648 -1.9690631 -1.9690532 -1.9689638 -1.9689603 -1.9679210 -1.9679208 -1.7156052 -1.7155470 -0.8214087 -0.8212395 -0.5436006 -0.5411261 -0.5411056 -0.5387189 -0.3898727 -0.3895641 -0.1695713 -0.1692009 0.2234203 0.2243695 0.2857059 0.2869069 0.3764598 0.3775647 0.3925510 0.3943513 0.4124722 0.4139979 0.4414969 0.4433150 0.4446754 0.4459562 0.4576150 0.4605927 0.5110402 0.5155223 0.5163523 0.5199023 0.5956851 0.5961422 0.8349645 0.8361683 0.8370528 0.8385999 0.8525126 0.8525524 0.8649294 0.8656343 0.8659776 0.8669903 0.8795631 0.8808458 0.8825010 0.8830480 0.9105239 0.9115465 0.9254559 0.9258428 0.9466885 0.9470702 1.0204039 1.0212904 1.1571584 1.1587192 1.1843822 1.1870230 1.2715474 1.2723949 1.2847408 1.2968239 1.3912209 1.4005406 1.5311139 1.5390199 1.5707970 1.5852739 1.6043639 1.6241317 1.6444163 1.6523791 1.7461865 1.7468812 1.7485438 1.7485684 1.8789879 1.8824786 1.8934131 1.8979919 1.9798249 1.9798461 1.9910376 1.9952707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 735 ===> TOTAL CPU TIME: 2.7 (INIT = 0.1 + K-POINTS = 2.6) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 528.771524906158 Maximum CPU time: 2815.33000000000