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)= -3.3475 E(BOTTOM)= -3.380 E(TOP)= -3.315 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 -0.484265E+00 0.100919E+00 0.121638E+00 0.333159E+00 0.209211E-01 3 3 3 1 0.574792E+00 0.136509E+00 -0.894119E-01 -0.323288E+00 0.144316E-01 2 2 2 2 0.158217E+00 -0.135990E+00 -0.640856E+00 -0.546652E+00 0.866953E+00 0 0 0 3 0.751614E+00 0.781468E+00 -0.589586E-01 -0.292285E+00 0.437573E-02 0 0 0 4 0.859299E+00 0.130447E+01 -0.403373E-01 -0.263268E+00 0.163076E-02 0 0 0 5 0.946962E+00 0.186242E+01 -0.307861E-01 -0.243874E+00 0.811881E-03 0 0 0 6 0.102449E+01 0.246243E+01 -0.247272E-01 -0.228880E+00 0.461231E-03 0 0 0 7 0.109532E+01 0.310438E+01 -0.205080E-01 -0.216609E+00 0.284468E-03 0 0 0 8 0.116116E+01 0.378685E+01 -0.174009E-01 -0.206239E+00 0.185975E-03 0 0 0 9 0.122307E+01 0.450811E+01 -0.150228E-01 -0.197290E+00 0.127097E-03 0 0 0 10 0.128172E+01 0.526651E+01 -0.131496E-01 -0.189446E+00 0.899764E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.419298E-01 0.714440E-01 0.738255E-01 -0.517525E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86659 3.45007 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79146 5.08795 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07237 0.00000 0.99205 LO COEFFICIENT: l,A,B,C 2 0.97458 0.24061 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)= -1.9750 E(BOTTOM)= -2.030 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 -0.524164E+00 0.103228E+00 0.150158E+00 0.390935E+00 0.237319E-01 3 3 3 1 0.536230E+00 -0.174765E+00 -0.134680E+00 -0.367175E+00 0.187283E-01 2 2 2 2 0.614950E-01 -0.101615E+00 -0.121459E+01 -0.157853E+01 0.179996E+01 0 0 0 3 0.869951E+00 0.927370E+00 -0.606018E-01 -0.317969E+00 0.335616E-02 0 0 0 4 0.101059E+01 0.165674E+01 -0.398169E-01 -0.283375E+00 0.113574E-02 0 0 0 5 0.112063E+01 0.242265E+01 -0.299061E-01 -0.261330E+00 0.544297E-03 0 0 0 6 0.121636E+01 0.324099E+01 -0.238093E-01 -0.244633E+00 0.302709E-03 0 0 0 7 0.130300E+01 0.411345E+01 -0.196379E-01 -0.231132E+00 0.184196E-03 0 0 0 8 0.138309E+01 0.503893E+01 -0.166008E-01 -0.219814E+00 0.119320E-03 0 0 0 9 0.145810E+01 0.601560E+01 -0.142945E-01 -0.210102E+00 0.810123E-04 0 0 0 10 0.152897E+01 0.704150E+01 -0.124880E-01 -0.201625E+00 0.570759E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.331213E+00 0.526976E+00 0.980409E+00 0.303207E-01 0 3 0 2 -0.724499E+00 -0.441281E+00 0.200742E+00 0.130012E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88073 3.07441 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57841 0.00000 -2.49793 LO COEFFICIENT: l,A,B,C 1 0.87811 3.49620 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99770 0.05051 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97998 0.00000 0.08318 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 -0.223759E+00 0.269921E+00 0.424882E+00 0.510579E+00 0.228181E+00 1 1 1 1 0.288507E+00 -0.240328E+00 -0.400252E+00 -0.460138E+00 0.226497E+00 0 0 0 2 0.811746E+00 0.611812E+00 -0.761048E-01 -0.339386E+00 0.554038E-02 0 0 0 3 0.960165E+00 0.125556E+01 -0.484045E-01 -0.301722E+00 0.175937E-02 0 0 0 4 0.107656E+01 0.195819E+01 -0.355032E-01 -0.277221E+00 0.797993E-03 0 0 0 5 0.117809E+01 0.272875E+01 -0.277451E-01 -0.258575E+00 0.424467E-03 0 0 0 6 0.127010E+01 0.356529E+01 -0.225401E-01 -0.243498E+00 0.248924E-03 0 0 0 7 0.135517E+01 0.446438E+01 -0.188151E-01 -0.230889E+00 0.156310E-03 0 0 0 8 0.143478E+01 0.542261E+01 -0.160291E-01 -0.220105E+00 0.103345E-03 0 0 0 9 0.150994E+01 0.643691E+01 -0.138758E-01 -0.210727E+00 0.711610E-04 0 0 0 10 0.158136E+01 0.750452E+01 -0.121686E-01 -0.202465E+00 0.506462E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.247956E+00 0.611909E+00 0.848029E+00 0.252746E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96978 0.51072 0.00000 LO COEFFICIENT: l,A,B,C 0 0.54678 0.00000 0.49342 LO COEFFICIENT: l,A,B,C 1 0.94589 0.68181 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 0.204912E+00 -0.310227E+00 -0.289188E+00 -0.438384E+00 0.119089E+00 4 4 4 1 -0.246875E+00 0.383607E+00 0.231334E+00 0.367867E+00 0.758778E-01 3 3 3 2 0.513676E+00 -0.874698E-02 -0.121920E+00 -0.347486E+00 0.200571E-01 2 2 2 3 0.415699E+00 0.153165E+00 -0.384150E+00 -0.573532E+00 0.318733E+00 0 0 0 4 0.822939E+00 0.108864E+01 -0.498798E-01 -0.284163E+00 0.274461E-02 0 0 0 5 0.935185E+00 0.172347E+01 -0.344546E-01 -0.255483E+00 0.104804E-02 0 0 0 6 0.102520E+01 0.237977E+01 -0.265371E-01 -0.236722E+00 0.533012E-03 0 0 0 7 0.110399E+01 0.307022E+01 -0.215104E-01 -0.222439E+00 0.309390E-03 0 0 0 8 0.117553E+01 0.379753E+01 -0.179951E-01 -0.210848E+00 0.194796E-03 0 0 0 9 0.124181E+01 0.456190E+01 -0.153904E-01 -0.201094E+00 0.129818E-03 0 0 0 10 0.130401E+01 0.536267E+01 -0.133829E-01 -0.192690E+00 0.902907E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.374734E+00 -0.703514E+00 0.710973E+00 0.241583E+00 0 5 0 1 -0.757978E-01 0.609003E+00 0.978804E+00 0.563911E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97138 0.68830 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69395 0.00000 0.37947 LO COEFFICIENT: l,A,B,C 1 0.95941 1.02386 0.00000 LO COEFFICIENT: l,A,B,C 1 0.43718 0.00000 -1.42389 LO COEFFICIENT: l,A,B,C 2 0.85874 3.61808 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 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.02700 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.01199 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.01199 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01092 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01092 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= 0.00694 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00694 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00694 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00694 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.00694 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.00694 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.00694 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.00694 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= -0.00373 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00373 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00136 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00136 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00136 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00136 K= -1 -1 -1 IND= 8 Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.2 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2649.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1455.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 855.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 868.803 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1011 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3473429 -3.3473429 -3.3432390 -3.3432390 -3.3376438 -3.3367723 -1.9686946 -1.9684522 -1.9679168 -1.9679168 -1.9678595 -1.9678595 -1.9677016 -1.9676817 -1.9668915 -1.9668458 -1.7311339 -1.7144672 -0.7939990 -0.6958785 -0.5449120 -0.5449120 -0.5185238 -0.5098543 -0.5098543 -0.4254643 -0.2544776 -0.1729295 0.2469946 0.2824497 0.2864520 0.3042292 0.3042292 0.3375823 0.3375823 0.3430904 0.3924670 0.4131222 0.4131222 0.4139903 0.4139903 0.4900010 0.5277822 0.5291989 0.5557895 0.5557895 0.5702479 0.6799396 0.7542511 0.7542511 0.7581436 0.7835500 0.8345111 0.8348609 0.8365455 0.8483529 0.8483529 0.8573287 0.8573287 0.8591647 0.8624096 0.8670684 0.8670684 0.8744478 0.8829925 0.8829925 0.9004493 0.9362589 0.9634127 0.9931622 1.0109505 1.0595044 1.0800918 1.0869558 1.0869558 1.1078169 1.1078169 1.1830925 1.2508647 1.2508647 1.2674648 1.3574139 1.4378433 1.4617271 1.4617271 1.5264856 1.5313115 1.5703429 1.5762622 1.5762622 1.6788871 1.6788871 1.6922457 1.7607896 1.8687775 1.9084200 1.9084200 1.9482598 1.9675614 1.9675614 1.9687357 1.9910170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2641.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1873.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 635.988 Mflops Seclr4(Backtransform (CPU)) : 0.030 867.085 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 1010 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3473429 -3.3473429 -3.3432393 -3.3432393 -3.3376427 -3.3367723 -1.9686912 -1.9684521 -1.9679155 -1.9679155 -1.9678687 -1.9678687 -1.9677057 -1.9676875 -1.9668782 -1.9668205 -1.7311334 -1.7144674 -0.7939877 -0.6958785 -0.5449122 -0.5449122 -0.5187016 -0.5098540 -0.5098540 -0.4251167 -0.2548501 -0.1726876 0.2439695 0.2855010 0.2863996 0.3037918 0.3037918 0.3385849 0.3385849 0.3434428 0.3924637 0.4075220 0.4075220 0.4190444 0.4190444 0.4902920 0.5277816 0.5300986 0.5558938 0.5558938 0.5702482 0.6772581 0.7534924 0.7534924 0.7567099 0.7845985 0.8318041 0.8345818 0.8415570 0.8490640 0.8490640 0.8574941 0.8574941 0.8588470 0.8629776 0.8672665 0.8672665 0.8749749 0.8827924 0.8827924 0.9003208 0.9365727 0.9637167 0.9895202 1.0109877 1.0658086 1.0766207 1.0856764 1.0856764 1.1099556 1.1099556 1.1801539 1.2490641 1.2490641 1.2643280 1.3648210 1.4328640 1.4632165 1.4632165 1.5268926 1.5390858 1.5692960 1.5765547 1.5765547 1.6776692 1.6776692 1.6954221 1.7605739 1.8591462 1.9054458 1.9054458 1.9500738 1.9675653 1.9718110 1.9718110 1.9937185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 101 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)) : 1.800 745.194 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.778 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 1002 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3473428 -3.3473428 -3.3432386 -3.3432386 -3.3376424 -3.3367721 -1.9686646 -1.9684492 -1.9679062 -1.9679062 -1.9678534 -1.9678534 -1.9676941 -1.9676513 -1.9668734 -1.9668067 -1.7311321 -1.7144683 -0.7939683 -0.6958786 -0.5449110 -0.5449110 -0.5191855 -0.5098527 -0.5098527 -0.4241682 -0.2558625 -0.1720345 0.2374107 0.2862579 0.2920270 0.3026808 0.3026808 0.3413469 0.3413469 0.3444705 0.3924699 0.4011990 0.4011990 0.4237935 0.4237935 0.4910917 0.5277849 0.5326723 0.5561703 0.5561703 0.5702491 0.6700160 0.7514859 0.7514859 0.7531912 0.7872482 0.8302048 0.8346543 0.8488557 0.8510484 0.8510484 0.8582805 0.8582805 0.8592315 0.8638112 0.8674678 0.8674678 0.8764055 0.8824004 0.8824004 0.9000660 0.9375742 0.9647439 0.9817263 1.0112695 1.0678758 1.0815957 1.0829780 1.0829780 1.1151361 1.1151361 1.1716002 1.2440079 1.2440079 1.2551845 1.3856830 1.4225898 1.4672692 1.4672692 1.5284609 1.5559385 1.5664196 1.5776762 1.5776762 1.6740446 1.6740446 1.7047498 1.7600999 1.8353679 1.9004164 1.9004164 1.9550361 1.9609340 1.9795987 1.9795987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2896.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1319.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 540.903 Mflops Seclr4(Backtransform (CPU)) : 0.650 39.941 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 1014 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3473430 -3.3473430 -3.3432387 -3.3432387 -3.3376426 -3.3367745 -1.9686650 -1.9684509 -1.9679371 -1.9679371 -1.9678612 -1.9678612 -1.9676967 -1.9676529 -1.9669155 -1.9668482 -1.7311311 -1.7144699 -0.7939449 -0.6958792 -0.5449116 -0.5449116 -0.5198376 -0.5098523 -0.5098523 -0.4228785 -0.2572366 -0.1711603 0.2305103 0.2860417 0.2986729 0.3013210 0.3013210 0.3452826 0.3452826 0.3460703 0.3924698 0.3948396 0.3948396 0.4276539 0.4276539 0.4921664 0.5277768 0.5366196 0.5565479 0.5565479 0.5702496 0.6601096 0.7488209 0.7488209 0.7489685 0.7894681 0.8298122 0.8346672 0.8529486 0.8529486 0.8552563 0.8582013 0.8582013 0.8588281 0.8641412 0.8678167 0.8678167 0.8781515 0.8813621 0.8813621 0.8997110 0.9390008 0.9667582 0.9724680 1.0114928 1.0572675 1.0801783 1.0801783 1.1024207 1.1214901 1.1214901 1.1588231 1.2368671 1.2368671 1.2406710 1.4124039 1.4169240 1.4725992 1.4725992 1.5309942 1.5620019 1.5713404 1.5793843 1.5793843 1.6679467 1.6679467 1.7175214 1.7593186 1.8092316 1.8983441 1.8983441 1.9465297 1.9615809 1.9836129 1.9836129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2571.537 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2117.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 657.562 Mflops Seclr4(Backtransform (CPU)) : 0.040 664.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 1026 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3473434 -3.3473434 -3.3432398 -3.3432398 -3.3376429 -3.3367760 -1.9686845 -1.9684573 -1.9679488 -1.9679488 -1.9678680 -1.9678680 -1.9676973 -1.9676723 -1.9669190 -1.9668540 -1.7311297 -1.7144716 -0.7939188 -0.6958822 -0.5449135 -0.5449135 -0.5204750 -0.5098524 -0.5098524 -0.4215923 -0.2586008 -0.1703050 0.2248595 0.2858391 0.3001057 0.3001057 0.3038225 0.3479075 0.3496647 0.3496647 0.3888974 0.3888974 0.3924629 0.4305042 0.4305042 0.4932729 0.5277512 0.5412361 0.5569321 0.5569321 0.5702502 0.6499791 0.7451623 0.7462374 0.7462374 0.7910424 0.8300217 0.8346521 0.8540246 0.8540246 0.8582864 0.8588602 0.8588602 0.8593254 0.8660408 0.8689588 0.8689588 0.8796229 0.8796229 0.8800496 0.8993392 0.9409786 0.9639825 0.9704599 1.0116637 1.0477621 1.0779715 1.0779715 1.1258373 1.1277628 1.1277628 1.1448976 1.2217847 1.2294416 1.2294416 1.4054699 1.4538569 1.4776708 1.4776708 1.5344247 1.5566993 1.5771331 1.5819429 1.5819429 1.6605953 1.6605953 1.7220010 1.7585279 1.8009536 1.9010705 1.9010705 1.9256257 1.9680658 1.9811073 1.9811073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1694.385 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1524.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 431.298 Mflops Seclr4(Backtransform (CPU)) : 0.030 887.811 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 4.2 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3473430 -3.3473430 -3.3432397 -3.3432397 -3.3376426 -3.3367751 -1.9686865 -1.9684835 -1.9679827 -1.9679827 -1.9678401 -1.9678401 -1.9677159 -1.9676586 -1.9669155 -1.9668920 -1.7311289 -1.7144727 -0.7939009 -0.6958885 -0.5449148 -0.5449148 -0.5209332 -0.5098529 -0.5098529 -0.4206502 -0.2595937 -0.1696904 0.2212226 0.2856960 0.2992881 0.2992881 0.3069269 0.3494117 0.3534721 0.3534721 0.3842320 0.3842320 0.3924640 0.4322419 0.4322419 0.4940894 0.5277443 0.5451958 0.5572315 0.5572315 0.5702614 0.6421790 0.7425566 0.7444229 0.7444229 0.7921708 0.8303361 0.8350226 0.8550217 0.8550217 0.8582153 0.8592712 0.8592712 0.8606236 0.8683288 0.8708538 0.8708538 0.8776419 0.8776419 0.8805611 0.8990975 0.9433945 0.9576652 0.9745883 1.0118276 1.0412250 1.0765975 1.0765975 1.1326164 1.1326164 1.1338621 1.1506235 1.1997635 1.2236644 1.2236644 1.4012252 1.4813845 1.4813845 1.4917459 1.5385006 1.5514459 1.5683710 1.5846159 1.5846159 1.6542530 1.6542530 1.7131878 1.7579040 1.8206496 1.8990447 1.9064559 1.9064559 1.9728831 1.9749031 1.9749031 1.9984633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 Time for legendre (hamilt) : 0.2 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 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2372.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 2093.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 558.150 Mflops Seclr4(Backtransform (CPU)) : 0.040 665.859 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 1022 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3473430 -3.3473430 -3.3432397 -3.3432397 -3.3376426 -3.3367751 -1.9686871 -1.9684838 -1.9679836 -1.9679836 -1.9678403 -1.9678403 -1.9677163 -1.9676592 -1.9669153 -1.9668934 -1.7311285 -1.7144731 -0.7938939 -0.6958885 -0.5449150 -0.5449150 -0.5210996 -0.5098528 -0.5098528 -0.4203060 -0.2599562 -0.1694676 0.2199723 0.2856427 0.2990018 0.2990018 0.3079502 0.3499954 0.3550951 0.3550951 0.3823298 0.3823298 0.3924639 0.4328304 0.4328304 0.4943923 0.5277416 0.5468089 0.5573397 0.5573397 0.5702610 0.6392139 0.7416282 0.7437694 0.7437694 0.7925783 0.8304792 0.8350237 0.8554409 0.8554409 0.8582432 0.8592593 0.8592593 0.8610078 0.8693540 0.8719926 0.8719926 0.8767022 0.8767022 0.8808606 0.8990011 0.9450407 0.9547605 0.9764902 1.0119112 1.0388701 1.0761353 1.0761353 1.1296273 1.1344577 1.1344577 1.1744028 1.1769009 1.2214566 1.2214566 1.3998734 1.4827338 1.4827338 1.5148815 1.5412451 1.5482352 1.5552225 1.5858479 1.5858479 1.6516551 1.6516551 1.7082661 1.7577343 1.8411553 1.8784381 1.9093572 1.9093572 1.9714354 1.9714354 1.9746216 1.9901313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5706.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.710 600.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 791.710 Mflops Seclr4(Backtransform (CPU)) : 0.060 432.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.03704 0.00000 8 MATRIX SIZE 1009 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473298 -3.3473288 -3.3432532 -3.3432528 -3.3376413 -3.3367751 -1.9686802 -1.9684505 -1.9679120 -1.9679112 -1.9678749 -1.9678655 -1.9676825 -1.9676711 -1.9668852 -1.9668342 -1.7310265 -1.7144688 -0.7941484 -0.6976004 -0.5447468 -0.5436728 -0.5180813 -0.5107596 -0.5099167 -0.4245154 -0.2541877 -0.1728727 0.2477506 0.2822620 0.2868305 0.3043280 0.3044176 0.3375687 0.3380075 0.3437053 0.3928360 0.4115158 0.4125484 0.4133944 0.4140269 0.4901480 0.5273252 0.5293464 0.5525528 0.5531334 0.5737140 0.6803564 0.7445131 0.7535290 0.7599037 0.7895591 0.8349479 0.8354216 0.8398677 0.8478368 0.8482092 0.8570079 0.8576870 0.8591630 0.8625918 0.8669953 0.8677542 0.8752090 0.8818549 0.8830045 0.9028388 0.9372356 0.9636923 0.9952609 1.0082092 1.0560346 1.0783437 1.0901035 1.0916894 1.1019723 1.1062799 1.1899349 1.2489252 1.2501154 1.2670983 1.3631807 1.4215913 1.4579315 1.4735674 1.5276527 1.5290056 1.5659541 1.5726196 1.5825573 1.6747667 1.6875197 1.7036944 1.7604534 1.8713063 1.9100052 1.9135617 1.9445674 1.9485508 1.9610381 1.9915327 1.9994254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 2020.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1907.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 847.984 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.938 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.03704 0.08333 9 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473298 -3.3473288 -3.3432541 -3.3432529 -3.3376397 -3.3367750 -1.9686883 -1.9684527 -1.9679168 -1.9679133 -1.9678684 -1.9678665 -1.9676965 -1.9676771 -1.9668761 -1.9668160 -1.7310261 -1.7144692 -0.7941380 -0.6976012 -0.5447468 -0.5436798 -0.5182523 -0.5107515 -0.5099168 -0.4241824 -0.2545470 -0.1726408 0.2447373 0.2852521 0.2868220 0.3039194 0.3039890 0.3385571 0.3388782 0.3441298 0.3928213 0.4067367 0.4069850 0.4182849 0.4184339 0.4904239 0.5273170 0.5302319 0.5526338 0.5532367 0.5737435 0.6776474 0.7431313 0.7527620 0.7600745 0.7898422 0.8335522 0.8350001 0.8434563 0.8484964 0.8488468 0.8571542 0.8579080 0.8587225 0.8630381 0.8674180 0.8679546 0.8755257 0.8815793 0.8828302 0.9025505 0.9375023 0.9639316 0.9913785 1.0084269 1.0610693 1.0747757 1.0885391 1.0903625 1.1054099 1.1085466 1.1868271 1.2477801 1.2482962 1.2640073 1.3700759 1.4190664 1.4592638 1.4713736 1.5284340 1.5380149 1.5645271 1.5736821 1.5833970 1.6735887 1.6859600 1.7058783 1.7602597 1.8622580 1.9060280 1.9065437 1.9500528 1.9533206 1.9656995 1.9887076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.310 451.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 596.618 Mflops Seclr4(Backtransform (CPU)) : 0.040 649.049 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.03704 0.16667 10 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473299 -3.3473287 -3.3432543 -3.3432529 -3.3376396 -3.3367754 -1.9686767 -1.9684535 -1.9679350 -1.9679232 -1.9678693 -1.9678559 -1.9676998 -1.9676817 -1.9668832 -1.9668280 -1.7310250 -1.7144702 -0.7941195 -0.6976016 -0.5447461 -0.5436968 -0.5187166 -0.5107306 -0.5099167 -0.4232732 -0.2555239 -0.1720146 0.2382261 0.2865829 0.2918144 0.3028906 0.3028977 0.3411364 0.3412800 0.3454839 0.3927644 0.4006159 0.4007486 0.4228843 0.4231649 0.4911748 0.5273130 0.5327638 0.5528402 0.5535234 0.5738236 0.6704020 0.7396645 0.7507145 0.7601340 0.7909308 0.8319430 0.8349710 0.8489264 0.8506955 0.8507654 0.8573500 0.8581226 0.8584349 0.8636626 0.8674738 0.8683502 0.8764917 0.8811946 0.8820707 0.9018356 0.9383955 0.9647366 0.9832732 1.0090570 1.0655522 1.0702744 1.0853967 1.0928115 1.1119606 1.1137270 1.1781319 1.2432009 1.2440609 1.2550059 1.3898594 1.4126656 1.4629699 1.4698191 1.5305919 1.5557056 1.5611434 1.5776261 1.5854144 1.6701305 1.6815024 1.7122280 1.7598056 1.8387980 1.8964733 1.9007402 1.9542723 1.9633565 1.9743565 1.9821470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.1 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 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) : 1.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1482.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 635.394 Mflops Seclr4(Backtransform (CPU)) : 0.060 439.554 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.03704 0.25000 11 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473306 -3.3473289 -3.3432542 -3.3432528 -3.3376397 -3.3367777 -1.9686788 -1.9684629 -1.9679595 -1.9679436 -1.9678737 -1.9678616 -1.9676999 -1.9676660 -1.9669164 -1.9668498 -1.7310240 -1.7144718 -0.7940964 -0.6976056 -0.5447466 -0.5437209 -0.5193369 -0.5107059 -0.5099160 -0.4220356 -0.2568499 -0.1711757 0.2313934 0.2863788 0.2982547 0.3015612 0.3017870 0.3438723 0.3451670 0.3480013 0.3923402 0.3944615 0.3948588 0.4266579 0.4270155 0.4921975 0.5273042 0.5366271 0.5531251 0.5539212 0.5739361 0.6606658 0.7353556 0.7480237 0.7594933 0.7919220 0.8313697 0.8349498 0.8518709 0.8527833 0.8548488 0.8578352 0.8581513 0.8591170 0.8637201 0.8678629 0.8693249 0.8783530 0.8803911 0.8812840 0.9008115 0.9396417 0.9664851 0.9740472 1.0100637 1.0549910 1.0721874 1.0822139 1.1070656 1.1191378 1.1199612 1.1658147 1.2360422 1.2380081 1.2408661 1.4052046 1.4197178 1.4678625 1.4718553 1.5337467 1.5574086 1.5676895 1.5875635 1.5876004 1.6641417 1.6744189 1.7207997 1.7591342 1.8118765 1.8916796 1.8980905 1.9571787 1.9598223 1.9790622 1.9810324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2939.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1259.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.590 252.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 873.954 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 6.6 K= 0.00000 0.03704 0.33333 12 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473299 -3.3473288 -3.3432538 -3.3432528 -3.3376395 -3.3367778 -1.9686721 -1.9684641 -1.9679578 -1.9679540 -1.9678556 -1.9678532 -1.9677035 -1.9676611 -1.9669156 -1.9668521 -1.7310225 -1.7144733 -0.7940707 -0.6976069 -0.5447475 -0.5437445 -0.5199391 -0.5106849 -0.5099154 -0.4207989 -0.2581663 -0.1703541 0.2258037 0.2861810 0.3000868 0.3003660 0.3039824 0.3462887 0.3495044 0.3514586 0.3881455 0.3887606 0.3931597 0.4294525 0.4298617 0.4932503 0.5272978 0.5411076 0.5534175 0.5543343 0.5740613 0.6508379 0.7314029 0.7454477 0.7584036 0.7930671 0.8314467 0.8351109 0.8538239 0.8542685 0.8582722 0.8584752 0.8586873 0.8603147 0.8647611 0.8692226 0.8713745 0.8793824 0.8796242 0.8808531 0.8997958 0.9419093 0.9655767 0.9703036 1.0111184 1.0454225 1.0702323 1.0796606 1.1258226 1.1260484 1.1284080 1.1530312 1.2220590 1.2286182 1.2317523 1.3994179 1.4542671 1.4725931 1.4769415 1.5371211 1.5543109 1.5720346 1.5899056 1.5962903 1.6564506 1.6662063 1.7226983 1.7586122 1.8002565 1.8904028 1.9004457 1.9426554 1.9647556 1.9764755 1.9795043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 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) : 0.0 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 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)) : 0.100 3537.360 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1396.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 683.548 Mflops Seclr4(Backtransform (CPU)) : 0.060 437.835 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.03704 0.41667 13 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473298 -3.3473290 -3.3432538 -3.3432532 -3.3376394 -3.3367780 -1.9686804 -1.9684763 -1.9679709 -1.9679698 -1.9678519 -1.9678439 -1.9677068 -1.9676592 -1.9669138 -1.9668613 -1.7310215 -1.7144745 -0.7940523 -0.6976097 -0.5447491 -0.5437633 -0.5203706 -0.5106712 -0.5099158 -0.4198949 -0.2591252 -0.1697634 0.2222071 0.2860347 0.2994271 0.2995606 0.3070166 0.3480159 0.3532608 0.3546840 0.3836222 0.3843340 0.3930501 0.4311567 0.4316011 0.4940277 0.5272853 0.5449147 0.5536379 0.5546411 0.5741568 0.6433626 0.7286367 0.7436053 0.7574170 0.7936946 0.8316764 0.8352024 0.8545520 0.8554002 0.8582645 0.8591848 0.8593203 0.8615153 0.8659278 0.8711834 0.8739581 0.8779548 0.8781065 0.8814515 0.8989766 0.9443925 0.9593259 0.9740807 1.0119049 1.0387881 1.0679910 1.0780249 1.1306869 1.1312000 1.1417966 1.1530861 1.2004598 1.2229052 1.2265247 1.3957956 1.4731091 1.4759467 1.4978057 1.5394837 1.5525462 1.5690914 1.5919375 1.5961477 1.6498662 1.6593308 1.7138498 1.7581536 1.8128990 1.8861758 1.9057019 1.9303807 1.9671617 1.9696004 1.9759360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 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 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) : 0.8 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)) : 0.890 1171.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 448.426 Mflops Seclr4(Backtransform (CPU)) : 0.070 374.557 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.03704 0.50000 14 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473289 -3.3473288 -3.3432534 -3.3432531 -3.3376395 -3.3367777 -1.9686724 -1.9684689 -1.9679728 -1.9679569 -1.9678402 -1.9678397 -1.9676965 -1.9676516 -1.9669074 -1.9668897 -1.7310212 -1.7144749 -0.7940463 -0.6976070 -0.5447491 -0.5437686 -0.5205267 -0.5106655 -0.5099150 -0.4195638 -0.2594752 -0.1695490 0.2209706 0.2859820 0.2991702 0.2992791 0.3080482 0.3486654 0.3548710 0.3560803 0.3817547 0.3825584 0.3930341 0.4317330 0.4321847 0.4943168 0.5272860 0.5464515 0.5537187 0.5547599 0.5741965 0.6405283 0.7276698 0.7429532 0.7570573 0.7940247 0.8317685 0.8353875 0.8549972 0.8559452 0.8585425 0.8591188 0.8596219 0.8622162 0.8666041 0.8725761 0.8763790 0.8765539 0.8772839 0.8810222 0.8987069 0.9461885 0.9566286 0.9759188 1.0122756 1.0363713 1.0670375 1.0774500 1.1324348 1.1341631 1.1374929 1.1758751 1.1780052 1.2207353 1.2245706 1.3946252 1.4754168 1.4771833 1.5180818 1.5403289 1.5521542 1.5606621 1.5928215 1.5946081 1.6475072 1.6565508 1.7090713 1.7580738 1.8252746 1.8794539 1.9086908 1.9266823 1.9657647 1.9669889 1.9751850 1.9949244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 2.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2310.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1060.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 535.140 Mflops Seclr4(Backtransform (CPU)) : 0.040 641.356 Mflops TIME HAMILT (CPU) = 1.9, HNS = 3.0, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.07407 0.00000 15 MATRIX SIZE 1013 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3472906 -3.3472867 -3.3432982 -3.3432937 -3.3376323 -3.3367833 -1.9686808 -1.9684530 -1.9679176 -1.9679128 -1.9678763 -1.9678716 -1.9676841 -1.9676785 -1.9668836 -1.9668351 -1.7307079 -1.7144764 -0.7945900 -0.7024957 -0.5442542 -0.5402657 -0.5167286 -0.5132381 -0.5101078 -0.4219468 -0.2532919 -0.1727050 0.2499823 0.2816591 0.2881547 0.3046647 0.3049804 0.3375341 0.3389862 0.3454836 0.3938452 0.4067994 0.4108768 0.4117320 0.4142422 0.4904873 0.5259290 0.5297500 0.5461716 0.5464118 0.5805076 0.6810867 0.7262007 0.7513869 0.7645565 0.7974158 0.8361277 0.8374972 0.8458330 0.8465779 0.8476528 0.8559160 0.8585496 0.8599784 0.8627055 0.8672063 0.8704461 0.8764861 0.8793636 0.8833050 0.9085228 0.9400403 0.9640003 1.0008896 1.0013498 1.0481727 1.0746835 1.0894545 1.0979200 1.1016982 1.1022374 1.2054772 1.2445462 1.2480263 1.2657765 1.3782221 1.3965818 1.4479530 1.4823314 1.5224421 1.5320691 1.5564199 1.5709907 1.5989988 1.6629955 1.7096200 1.7319498 1.7590423 1.8801417 1.9147283 1.9224467 1.9266919 1.9482589 1.9508798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 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 4920.783 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1359.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 473.477 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.07407 0.08333 16 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472910 -3.3472867 -3.3432980 -3.3432940 -3.3376300 -3.3367834 -1.9686814 -1.9684622 -1.9679233 -1.9679109 -1.9678611 -1.9678584 -1.9676858 -1.9676812 -1.9668727 -1.9668128 -1.7307074 -1.7144767 -0.7945802 -0.7024992 -0.5442546 -0.5402901 -0.5168834 -0.5132037 -0.5101083 -0.4216521 -0.2536127 -0.1725018 0.2470158 0.2844692 0.2882769 0.3043333 0.3045764 0.3384816 0.3395017 0.3461000 0.3937677 0.4037960 0.4055028 0.4166700 0.4167894 0.4907187 0.5259261 0.5305979 0.5462890 0.5464688 0.5805759 0.6782899 0.7256282 0.7506024 0.7650953 0.7975710 0.8362214 0.8370351 0.8452972 0.8484304 0.8488684 0.8561673 0.8583999 0.8605257 0.8631776 0.8677084 0.8709636 0.8766849 0.8792532 0.8831548 0.9079011 0.9400859 0.9641176 0.9971349 1.0020377 1.0512663 1.0700308 1.0916318 1.0949115 1.1050572 1.1051339 1.2016085 1.2452335 1.2461785 1.2628553 1.3840074 1.3954290 1.4491670 1.4758548 1.5333433 1.5354530 1.5552813 1.5722526 1.6000893 1.6621882 1.7074113 1.7322243 1.7590940 1.8719915 1.9029042 1.9098541 1.9461226 1.9503516 1.9567001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for legendre (hamilt) : 0.2 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) : 1.4 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3159.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1489.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.750 292.657 Mflops Seclr4(Backtransform (CPU)) : 0.040 649.049 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 5.6 K= 0.00000 0.07407 0.16667 17 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472911 -3.3472867 -3.3432981 -3.3432935 -3.3376303 -3.3367838 -1.9686635 -1.9684624 -1.9679433 -1.9679193 -1.9678717 -1.9678553 -1.9676870 -1.9676710 -1.9668754 -1.9668220 -1.7307064 -1.7144777 -0.7945631 -0.7024998 -0.5442533 -0.5403571 -0.5172925 -0.5131228 -0.5101076 -0.4208475 -0.2544862 -0.1719524 0.2406635 0.2873667 0.2915315 0.3035258 0.3035436 0.3407585 0.3410975 0.3479801 0.3933613 0.3985553 0.3997402 0.4207020 0.4213354 0.4913519 0.5259276 0.5329929 0.5466014 0.5466140 0.5807611 0.6711175 0.7235967 0.7485079 0.7666125 0.7977725 0.8360020 0.8360762 0.8468052 0.8510276 0.8514652 0.8563956 0.8581893 0.8612318 0.8637244 0.8677786 0.8718254 0.8776987 0.8792229 0.8832327 0.9061605 0.9409660 0.9644488 0.9890776 1.0040758 1.0552528 1.0604876 1.0909023 1.0987832 1.1103211 1.1115865 1.1920383 1.2410467 1.2450401 1.2543266 1.3921196 1.4014298 1.4524101 1.4684046 1.5366882 1.5525873 1.5592140 1.5771416 1.6027534 1.6597611 1.7013449 1.7322481 1.7593820 1.8488327 1.8877119 1.9020455 1.9510455 1.9660072 1.9666953 1.9931726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.6 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3159.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 1097.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 452.808 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.239 Mflops TIME HAMILT (CPU) = 1.8, HNS = 2.0, HORB = 0.0, DIAG = 4.2 K= 0.00000 0.07407 0.25000 18 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472906 -3.3472860 -3.3432976 -3.3432935 -3.3376303 -3.3367851 -1.9686634 -1.9684567 -1.9679447 -1.9679351 -1.9678672 -1.9678524 -1.9676984 -1.9676687 -1.9669064 -1.9668430 -1.7307054 -1.7144793 -0.7945418 -0.7024992 -0.5442536 -0.5404522 -0.5178173 -0.5130359 -0.5101067 -0.4197500 -0.2556726 -0.1712148 0.2340395 0.2873641 0.2974566 0.3022765 0.3028642 0.3422705 0.3448510 0.3509589 0.3910983 0.3930901 0.3958086 0.4241260 0.4251494 0.4922246 0.5259235 0.5365878 0.5468158 0.5470368 0.5810271 0.6619655 0.7202295 0.7457574 0.7683043 0.7975531 0.8353990 0.8360103 0.8497446 0.8531332 0.8541443 0.8571774 0.8582461 0.8621085 0.8635476 0.8682955 0.8730805 0.8788530 0.8792090 0.8839285 0.9037316 0.9427106 0.9653523 0.9802225 1.0069293 1.0488372 1.0562040 1.0871634 1.1126470 1.1158500 1.1194736 1.1799684 1.2338607 1.2405674 1.2424773 1.3882140 1.4272016 1.4566439 1.4670721 1.5403171 1.5510002 1.5736757 1.5934499 1.6058990 1.6553537 1.6920984 1.7299828 1.7595897 1.8196501 1.8808636 1.8978232 1.9539094 1.9697462 1.9767044 1.9802264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3178.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1379.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.350 261.376 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.7, HORB = 0.0, DIAG = 6.3 K= 0.00000 0.07407 0.33333 19 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472903 -3.3472868 -3.3432975 -3.3432935 -3.3376303 -3.3367862 -1.9686651 -1.9684566 -1.9679555 -1.9679471 -1.9678656 -1.9678559 -1.9677025 -1.9676676 -1.9669075 -1.9668544 -1.7307040 -1.7144809 -0.7945182 -0.7024995 -0.5442548 -0.5405493 -0.5183120 -0.5129685 -0.5101064 -0.4186537 -0.2568520 -0.1704910 0.2286335 0.2871936 0.2999975 0.3011388 0.3045379 0.3437536 0.3490360 0.3543616 0.3862154 0.3880830 0.3949146 0.4266969 0.4279704 0.4931144 0.5259138 0.5406528 0.5470198 0.5474842 0.5812988 0.6531161 0.7165715 0.7430860 0.7694281 0.7972688 0.8351541 0.8358958 0.8522690 0.8546032 0.8569552 0.8580532 0.8582473 0.8626274 0.8638825 0.8699425 0.8744625 0.8786585 0.8796618 0.8846870 0.9010510 0.9447643 0.9664540 0.9736916 1.0098319 1.0392591 1.0533759 1.0840284 1.1210897 1.1248526 1.1333468 1.1683233 1.2230508 1.2264770 1.2381949 1.3846840 1.4497904 1.4606189 1.4790076 1.5403818 1.5541448 1.5793258 1.6086964 1.6111316 1.6479414 1.6818542 1.7229918 1.7592142 1.7996014 1.8802071 1.8990326 1.9564008 1.9651225 1.9686568 1.9788951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2323.730 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1290.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 413.720 Mflops Seclr4(Backtransform (CPU)) : 0.050 520.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.07407 0.41667 20 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472903 -3.3472867 -3.3432971 -3.3432934 -3.3376302 -3.3367862 -1.9686585 -1.9684552 -1.9679588 -1.9679506 -1.9678560 -1.9678528 -1.9676924 -1.9676583 -1.9669062 -1.9668590 -1.7307029 -1.7144820 -0.7945010 -0.7024997 -0.5442551 -0.5406220 -0.5186589 -0.5129271 -0.5101055 -0.4178504 -0.2577114 -0.1699696 0.2251593 0.2870546 0.2998143 0.3003725 0.3073170 0.3449185 0.3526821 0.3571971 0.3818636 0.3843112 0.3947298 0.4282748 0.4296991 0.4937807 0.5259084 0.5440123 0.5471710 0.5478194 0.5815045 0.6466218 0.7138096 0.7411904 0.7699098 0.7973042 0.8351651 0.8359003 0.8537863 0.8556822 0.8581565 0.8584682 0.8592078 0.8630226 0.8641867 0.8721969 0.8755148 0.8780198 0.8806015 0.8847338 0.8988461 0.9470964 0.9639559 0.9735632 1.0120656 1.0324381 1.0503985 1.0818754 1.1250147 1.1307740 1.1506105 1.1632864 1.2025676 1.2208365 1.2346864 1.3823863 1.4564377 1.4634339 1.5086763 1.5387277 1.5590853 1.5805771 1.6106212 1.6161607 1.6391453 1.6734799 1.7141957 1.7583772 1.7958589 1.8820640 1.9038726 1.9561057 1.9582909 1.9623129 1.9733809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.4 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3907.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1425.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 549.468 Mflops Seclr4(Backtransform (CPU)) : 0.050 523.344 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.07407 0.50000 21 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3472905 -3.3472870 -3.3432971 -3.3432933 -3.3376304 -3.3367865 -1.9686460 -1.9684596 -1.9679661 -1.9679610 -1.9678674 -1.9678487 -1.9676924 -1.9676562 -1.9669038 -1.9668871 -1.7307027 -1.7144824 -0.7944959 -0.7025016 -0.5442545 -0.5406497 -0.5187839 -0.5129134 -0.5101051 -0.4175569 -0.2580254 -0.1697807 0.2239642 0.2870019 0.2996467 0.3001024 0.3083473 0.3453759 0.3542409 0.3583480 0.3800507 0.3828406 0.3946913 0.4288060 0.4302762 0.4940227 0.5259104 0.5453423 0.5472310 0.5479358 0.5815821 0.6441945 0.7127873 0.7405103 0.7699994 0.7972463 0.8351210 0.8358487 0.8542084 0.8560451 0.8583433 0.8584512 0.8599133 0.8633457 0.8643561 0.8733737 0.8757591 0.8773689 0.8811945 0.8840873 0.8979678 0.9481968 0.9618573 0.9746993 1.0129145 1.0298973 1.0490676 1.0810939 1.1265382 1.1332187 1.1516109 1.1803990 1.1810769 1.2187026 1.2333346 1.3815902 1.4576939 1.4644606 1.5273987 1.5379619 1.5612442 1.5769312 1.6113075 1.6136083 1.6360842 1.6701824 1.7108059 1.7579882 1.7974354 1.8829669 1.9071285 1.9511505 1.9589147 1.9593856 1.9708945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.2 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4979.421 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1493.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 528.120 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.112 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.4, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.11111 0.00000 22 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3472265 -3.3472173 -3.3433700 -3.3433624 -3.3376160 -3.3367972 -1.9686545 -1.9684665 -1.9679327 -1.9679169 -1.9678771 -1.9678686 -1.9676952 -1.9676665 -1.9668541 -1.9668298 -1.7301876 -1.7144963 -0.7952962 -0.7098884 -0.5434457 -0.5354775 -0.5167115 -0.5143757 -0.5104329 -0.4184382 -0.2517132 -0.1724371 0.2535878 0.2808831 0.2905394 0.3053358 0.3059049 0.3374937 0.3398220 0.3482415 0.3951245 0.3993028 0.4082112 0.4094923 0.4148952 0.4907518 0.5236331 0.5303068 0.5371342 0.5397077 0.5881798 0.6812112 0.7067561 0.7478849 0.7706516 0.8034434 0.8380207 0.8386117 0.8446691 0.8477594 0.8493124 0.8544568 0.8578260 0.8627158 0.8661332 0.8673615 0.8760344 0.8776162 0.8779072 0.8854903 0.9157812 0.9443252 0.9633694 0.9928877 1.0108704 1.0377293 1.0711126 1.0772189 1.0945479 1.1073228 1.1164235 1.2231558 1.2401184 1.2452748 1.2629886 1.3715834 1.3982722 1.4347764 1.4781342 1.5130918 1.5401841 1.5471869 1.5814708 1.6219157 1.6455231 1.7397518 1.7570229 1.7689188 1.8956964 1.9027094 1.9232000 1.9418851 1.9443665 1.9466555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2460.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1275.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 840.134 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.11111 0.08333 23 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472261 -3.3472172 -3.3433698 -3.3433614 -3.3376151 -3.3367972 -1.9686526 -1.9684589 -1.9679379 -1.9679125 -1.9678738 -1.9678701 -1.9676843 -1.9676658 -1.9668569 -1.9668179 -1.7301871 -1.7144966 -0.7952894 -0.7098852 -0.5434455 -0.5355335 -0.5166945 -0.5144500 -0.5104318 -0.4181966 -0.2519750 -0.1722774 0.2507166 0.2835499 0.2906871 0.3051170 0.3055390 0.3383791 0.3398776 0.3490918 0.3947445 0.3977176 0.4036390 0.4139673 0.4161272 0.4909206 0.5236366 0.5310675 0.5372470 0.5397521 0.5882929 0.6781250 0.7073652 0.7470837 0.7714309 0.8035765 0.8378322 0.8390428 0.8441409 0.8488793 0.8498377 0.8545931 0.8579448 0.8630420 0.8664023 0.8678464 0.8761624 0.8777541 0.8784977 0.8861945 0.9146855 0.9447870 0.9633908 0.9943364 1.0069688 1.0390806 1.0631997 1.0854819 1.0943475 1.1076310 1.1179262 1.2168435 1.2433858 1.2443140 1.2604057 1.3708806 1.4028592 1.4359295 1.4700917 1.5284063 1.5418823 1.5464387 1.5826589 1.6230321 1.6452554 1.7369063 1.7565618 1.7684501 1.8867195 1.8934014 1.9150768 1.9450073 1.9499404 1.9555216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2269.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 972.521 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.430 250.742 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 6.7 K= 0.00000 0.11111 0.16667 24 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472253 -3.3472168 -3.3433695 -3.3433607 -3.3376150 -3.3367974 -1.9686389 -1.9684515 -1.9679387 -1.9679153 -1.9678697 -1.9678525 -1.9676799 -1.9676595 -1.9668629 -1.9668243 -1.7301861 -1.7144976 -0.7952748 -0.7098846 -0.5434443 -0.5356879 -0.5166445 -0.5146578 -0.5104309 -0.4175365 -0.2526885 -0.1718447 0.2446685 0.2878368 0.2922089 0.3046027 0.3046131 0.3400309 0.3408351 0.3514107 0.3928320 0.3940966 0.3996248 0.4184667 0.4187241 0.4913889 0.5236363 0.5332011 0.5375793 0.5398636 0.5885971 0.6710413 0.7074756 0.7449418 0.7735197 0.8037182 0.8376700 0.8397079 0.8440242 0.8512453 0.8513709 0.8549833 0.8581203 0.8634980 0.8662436 0.8682863 0.8764941 0.8779162 0.8790393 0.8880212 0.9116513 0.9456671 0.9634644 0.9981467 0.9990145 1.0398328 1.0524552 1.0934174 1.0983631 1.1087883 1.1220826 1.2054703 1.2381473 1.2484536 1.2530524 1.3694619 1.4157917 1.4389410 1.4617431 1.5437806 1.5474715 1.5571640 1.5861164 1.6259638 1.6445215 1.7289837 1.7538820 1.7659581 1.8635519 1.8784735 1.9043709 1.9449112 1.9588842 1.9693730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 2.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1913.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 914.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 345.318 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 5.3 K= 0.00000 0.11111 0.25000 25 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472254 -3.3472165 -3.3433696 -3.3433608 -3.3376149 -3.3367989 -1.9686474 -1.9684513 -1.9679386 -1.9679287 -1.9678707 -1.9678534 -1.9676818 -1.9676664 -1.9669002 -1.9668368 -1.7301851 -1.7144990 -0.7952560 -0.7098856 -0.5434451 -0.5359017 -0.5165558 -0.5149581 -0.5104302 -0.4166360 -0.2536595 -0.1712627 0.2384206 0.2888664 0.2967440 0.3034449 0.3043619 0.3402446 0.3443710 0.3546130 0.3884741 0.3898949 0.3979924 0.4213715 0.4221785 0.4920324 0.5236237 0.5362871 0.5380654 0.5400077 0.5890201 0.6630586 0.7056478 0.7421032 0.7763245 0.8030226 0.8373001 0.8397096 0.8463500 0.8527522 0.8532144 0.8557642 0.8580255 0.8632990 0.8658832 0.8690168 0.8767620 0.8778460 0.8796397 0.8904784 0.9073999 0.9467077 0.9639726 0.9902766 1.0032380 1.0377022 1.0419474 1.0915248 1.1110008 1.1134874 1.1285580 1.1933570 1.2309129 1.2405496 1.2496799 1.3679379 1.4307998 1.4427535 1.4655829 1.5410770 1.5549051 1.5868359 1.5921122 1.6297350 1.6438874 1.7172815 1.7428520 1.7630996 1.8305023 1.8740636 1.8980424 1.9451533 1.9594039 1.9725857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1519.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.410 317.089 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.128 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 5.2 K= 0.00000 0.11111 0.33333 26 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472255 -3.3472173 -3.3433700 -3.3433606 -3.3376150 -3.3367999 -1.9686432 -1.9684556 -1.9679598 -1.9679436 -1.9678730 -1.9678564 -1.9677050 -1.9676645 -1.9669002 -1.9668541 -1.7301839 -1.7145006 -0.7952359 -0.7098875 -0.5434451 -0.5361169 -0.5164226 -0.5152952 -0.5104299 -0.4157360 -0.2546262 -0.1706898 0.2333364 0.2888626 0.2997734 0.3024023 0.3055927 0.3404627 0.3483466 0.3579269 0.3833517 0.3859959 0.3975169 0.4234770 0.4249384 0.4926910 0.5236154 0.5384170 0.5397805 0.5401554 0.5894606 0.6560843 0.7026091 0.7393299 0.7789756 0.8017046 0.8370516 0.8394048 0.8500400 0.8545858 0.8546255 0.8569315 0.8579180 0.8632134 0.8654895 0.8708316 0.8765839 0.8774904 0.8804923 0.8925044 0.9028327 0.9478342 0.9655703 0.9826557 1.0083695 1.0316305 1.0352125 1.0891172 1.1138506 1.1252214 1.1405635 1.1824384 1.2236366 1.2246709 1.2484698 1.3665231 1.4362359 1.4463241 1.4901909 1.5383171 1.5635833 1.5964777 1.6112568 1.6333889 1.6447042 1.7047384 1.7227899 1.7612281 1.8005614 1.8785532 1.8976269 1.9463907 1.9510888 1.9678155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.5 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2913.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1263.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 451.085 Mflops Seclr4(Backtransform (CPU)) : 0.060 434.408 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.8, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.11111 0.41667 27 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472255 -3.3472172 -3.3433695 -3.3433606 -3.3376151 -3.3368000 -1.9686431 -1.9684513 -1.9679676 -1.9679488 -1.9678729 -1.9678559 -1.9677004 -1.9676639 -1.9669007 -1.9668612 -1.7301829 -1.7145017 -0.7952211 -0.7098875 -0.5434455 -0.5362755 -0.5162464 -0.5156149 -0.5104291 -0.4150762 -0.2553315 -0.1702759 0.2300716 0.2887619 0.3003347 0.3016983 0.3078657 0.3406297 0.3518418 0.3605088 0.3790949 0.3831236 0.3973643 0.4247994 0.4266365 0.4931889 0.5236106 0.5388184 0.5402649 0.5423970 0.5897908 0.6513592 0.6999079 0.7373557 0.7808430 0.8006693 0.8369379 0.8392630 0.8522091 0.8555629 0.8572107 0.8574066 0.8579999 0.8625019 0.8654528 0.8733160 0.8763612 0.8776053 0.8814739 0.8933742 0.8990553 0.9491630 0.9677946 0.9772862 1.0122862 1.0252106 1.0320452 1.0870474 1.1162618 1.1303347 1.1575483 1.1763144 1.2059035 1.2182341 1.2472247 1.3654863 1.4370507 1.4488061 1.5230340 1.5363689 1.5709888 1.6003316 1.6191690 1.6359687 1.6417028 1.6947181 1.7109598 1.7560308 1.7823876 1.8862943 1.9019772 1.9389329 1.9484110 1.9636614 1.9970915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2541.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1160.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.250 271.102 Mflops Seclr4(Backtransform (CPU)) : 0.070 376.760 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 6.4 K= 0.00000 0.11111 0.50000 28 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3472258 -3.3472186 -3.3433697 -3.3433607 -3.3376154 -3.3368005 -1.9686487 -1.9684600 -1.9679723 -1.9679614 -1.9678814 -1.9678623 -1.9676922 -1.9676609 -1.9669010 -1.9668824 -1.7301828 -1.7145021 -0.7952167 -0.7098900 -0.5434463 -0.5363346 -0.5161091 -0.5158044 -0.5104290 -0.4148354 -0.2555893 -0.1701258 0.2289490 0.2887140 0.3003479 0.3014493 0.3088398 0.3406867 0.3533425 0.3615097 0.3773210 0.3820303 0.3973283 0.4252460 0.4272031 0.4933720 0.5236051 0.5389536 0.5403041 0.5434093 0.5899079 0.6496708 0.6988347 0.7366368 0.7814575 0.8001668 0.8366871 0.8390541 0.8526916 0.8559914 0.8573361 0.8579678 0.8593769 0.8611764 0.8654297 0.8744317 0.8762525 0.8773908 0.8816344 0.8934503 0.8974611 0.9495816 0.9688822 0.9751643 1.0137637 1.0227422 1.0308327 1.0862211 1.1172173 1.1318817 1.1642191 1.1854484 1.1873709 1.2161720 1.2467456 1.3650573 1.4371617 1.4496757 1.5356500 1.5416979 1.5739751 1.5991875 1.6203872 1.6344194 1.6368668 1.6906930 1.7128549 1.7500736 1.7776562 1.8901918 1.9059244 1.9319739 1.9493987 1.9624579 1.9915613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.5 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2127.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 928.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 450.838 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.14815 0.00000 29 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3471349 -3.3471207 -3.3434692 -3.3434554 -3.3375950 -3.3368156 -1.9686396 -1.9684512 -1.9679229 -1.9679128 -1.9678756 -1.9678681 -1.9676889 -1.9676649 -1.9668507 -1.9668255 -1.7294814 -1.7145390 -0.7962267 -0.7189490 -0.5423395 -0.5303176 -0.5205334 -0.5108961 -0.5108580 -0.4147904 -0.2493378 -0.1720960 0.2583331 0.2803391 0.2938516 0.3064737 0.3071755 0.3374729 0.3398551 0.3516722 0.3897277 0.3955528 0.4047162 0.4079701 0.4162525 0.4906271 0.5204471 0.5280494 0.5307917 0.5328931 0.5961573 0.6802146 0.6884059 0.7431382 0.7771190 0.8083935 0.8369820 0.8405707 0.8455921 0.8469631 0.8488132 0.8530180 0.8578609 0.8622259 0.8677730 0.8703192 0.8769965 0.8796204 0.8834894 0.8925787 0.9238324 0.9512321 0.9608872 0.9845580 1.0240264 1.0248458 1.0695659 1.0700642 1.0854480 1.1155673 1.1342554 1.2369863 1.2391214 1.2426300 1.2579706 1.3487209 1.4184909 1.4203061 1.4685957 1.5035793 1.5411983 1.5520113 1.6008625 1.6241242 1.6485676 1.7565360 1.7739701 1.8101750 1.8863268 1.9158778 1.9346207 1.9354160 1.9417115 1.9637659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 4.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1020.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 599.884 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.4, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.14815 0.08333 30 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471358 -3.3471210 -3.3434692 -3.3434552 -3.3375940 -3.3368162 -1.9686421 -1.9684555 -1.9679427 -1.9679118 -1.9678809 -1.9678695 -1.9676914 -1.9676653 -1.9668527 -1.9668215 -1.7294811 -1.7145392 -0.7962215 -0.7189501 -0.5423395 -0.5304165 -0.5204729 -0.5109044 -0.5108962 -0.4146083 -0.2495271 -0.1719893 0.2556501 0.2828534 0.2939024 0.3063900 0.3068579 0.3382775 0.3394318 0.3527521 0.3888811 0.3940924 0.4027788 0.4109097 0.4168461 0.4907231 0.5204467 0.5281525 0.5314260 0.5329202 0.5963174 0.6756983 0.6913904 0.7423342 0.7778246 0.8083601 0.8372921 0.8399920 0.8451162 0.8482004 0.8488795 0.8530613 0.8577655 0.8623603 0.8681553 0.8702904 0.8769159 0.8792722 0.8833252 0.8936576 0.9219976 0.9508747 0.9612872 0.9867566 1.0176936 1.0272870 1.0577119 1.0836406 1.0859594 1.1148529 1.1349866 1.2257569 1.2407365 1.2487364 1.2563918 1.3480048 1.4202703 1.4214489 1.4635892 1.5176226 1.5405995 1.5541199 1.6016687 1.6246992 1.6496360 1.7569383 1.7704863 1.8070533 1.8796561 1.9085015 1.9203684 1.9393414 1.9480579 1.9672444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6767.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1429.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 663.448 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.266 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.14815 0.16667 31 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471358 -3.3471205 -3.3434688 -3.3434538 -3.3375936 -3.3368164 -1.9686139 -1.9684535 -1.9679527 -1.9679124 -1.9678720 -1.9678406 -1.9676889 -1.9676517 -1.9668551 -1.9668265 -1.7294802 -1.7145401 -0.7962097 -0.7189508 -0.5423370 -0.5306820 -0.5203106 -0.5110311 -0.5108953 -0.4141084 -0.2500432 -0.1716994 0.2501170 0.2875814 0.2943599 0.3060461 0.3062358 0.3384851 0.3405309 0.3554622 0.3867132 0.3900714 0.4014731 0.4148922 0.4183208 0.4910010 0.5204511 0.5284554 0.5329978 0.5331737 0.5967633 0.6687486 0.6939811 0.7401858 0.7800055 0.8084000 0.8386495 0.8395078 0.8444988 0.8499592 0.8510052 0.8534932 0.8581132 0.8626263 0.8688733 0.8699040 0.8770290 0.8786998 0.8835684 0.8964769 0.9173890 0.9501129 0.9625304 0.9925487 1.0091290 1.0260836 1.0470537 1.0873514 1.0994004 1.1128916 1.1370128 1.2137397 1.2355404 1.2483571 1.2584777 1.3470906 1.4235420 1.4244576 1.4629698 1.5392400 1.5460111 1.5601020 1.6042042 1.6268639 1.6527175 1.7575847 1.7609691 1.7945172 1.8700883 1.8831234 1.9079406 1.9368579 1.9542939 1.9714242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.910 1122.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 549.004 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.14815 0.25000 32 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471355 -3.3471209 -3.3434686 -3.3434535 -3.3375938 -3.3368174 -1.9686124 -1.9684495 -1.9679468 -1.9679179 -1.9678775 -1.9678515 -1.9676835 -1.9676525 -1.9668837 -1.9668224 -1.7294792 -1.7145415 -0.7961944 -0.7189507 -0.5423375 -0.5310351 -0.5200951 -0.5112048 -0.5108938 -0.4134271 -0.2507470 -0.1713075 0.2444585 0.2905311 0.2964481 0.3050349 0.3063142 0.3373930 0.3438049 0.3588628 0.3839697 0.3848994 0.4010308 0.4183422 0.4200490 0.4913949 0.5204442 0.5288815 0.5330991 0.5356044 0.5973853 0.6627565 0.6936109 0.7372959 0.7833000 0.8074463 0.8388352 0.8409452 0.8442103 0.8513486 0.8535449 0.8544463 0.8581011 0.8624298 0.8688564 0.8697527 0.8770259 0.8782165 0.8838193 0.8996396 0.9113863 0.9490283 0.9646700 0.9998981 1.0000090 1.0222973 1.0377303 1.0892316 1.1100827 1.1154934 1.1407029 1.2021545 1.2285104 1.2393628 1.2613465 1.3470979 1.4238065 1.4282596 1.4777524 1.5375284 1.5688617 1.5771801 1.6081421 1.6317626 1.6568753 1.7473288 1.7527430 1.7741289 1.8393890 1.8775714 1.8995936 1.9357003 1.9501690 1.9677823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2269.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1011.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 405.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.6 K= 0.00000 0.14815 0.33333 33 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471356 -3.3471213 -3.3434682 -3.3434534 -3.3375938 -3.3368185 -1.9686092 -1.9684468 -1.9679470 -1.9679335 -1.9678766 -1.9678552 -1.9676775 -1.9676364 -1.9668784 -1.9668305 -1.7294780 -1.7145429 -0.7961779 -0.7189523 -0.5423381 -0.5313771 -0.5198864 -0.5113796 -0.5108932 -0.4127452 -0.2514492 -0.1709199 0.2398639 0.2911413 0.2993002 0.3041205 0.3071291 0.3363107 0.3475424 0.3621317 0.3797087 0.3813497 0.4008855 0.4209525 0.4215378 0.4918044 0.5204347 0.5293239 0.5332030 0.5380778 0.5980315 0.6587512 0.6909558 0.7344725 0.7870144 0.8055046 0.8384350 0.8425544 0.8461285 0.8528159 0.8547363 0.8559729 0.8583971 0.8621158 0.8679486 0.8719203 0.8771126 0.8780009 0.8844241 0.9021558 0.9051568 0.9480904 0.9676193 0.9913148 1.0072948 1.0182204 1.0300641 1.0908246 1.1074213 1.1265039 1.1501043 1.1919327 1.2215153 1.2265231 1.2623183 1.3473750 1.4219835 1.4318030 1.5058232 1.5359170 1.5787881 1.5985316 1.6154019 1.6435240 1.6611793 1.7264797 1.7327499 1.7649697 1.8025599 1.8863298 1.8969504 1.9357961 1.9381409 1.9609936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3506.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1546.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 461.347 Mflops Seclr4(Backtransform (CPU)) : 0.050 517.144 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 3.9 K= 0.00000 0.14815 0.41667 34 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471358 -3.3471216 -3.3434691 -3.3434536 -3.3375942 -3.3368190 -1.9686128 -1.9684535 -1.9679728 -1.9679461 -1.9678910 -1.9678623 -1.9676830 -1.9676417 -1.9668827 -1.9668498 -1.7294772 -1.7145440 -0.7961662 -0.7189555 -0.5423386 -0.5316233 -0.5197374 -0.5115088 -0.5108931 -0.4122462 -0.2519624 -0.1706390 0.2369107 0.2911628 0.3007182 0.3034999 0.3085936 0.3354240 0.3508812 0.3645514 0.3754813 0.3794145 0.4008374 0.4224995 0.4225633 0.4921129 0.5204196 0.5296551 0.5332790 0.5399022 0.5985143 0.6568189 0.6878778 0.7324215 0.7900717 0.8032977 0.8380171 0.8423436 0.8495168 0.8540150 0.8553316 0.8563025 0.8585837 0.8607955 0.8672408 0.8744163 0.8768039 0.8773807 0.8849264 0.8999927 0.9034130 0.9474647 0.9709476 0.9842368 1.0125991 1.0152638 1.0249049 1.0915143 1.1058153 1.1297930 1.1660929 1.1856795 1.2102795 1.2163259 1.2630175 1.3473463 1.4203989 1.4342074 1.5347179 1.5384052 1.5870689 1.6043882 1.6215636 1.6579473 1.6644338 1.7032949 1.7210465 1.7505738 1.7802597 1.8961719 1.9001753 1.9233734 1.9359052 1.9570846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 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 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)) : 0.130 2737.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.390 314.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 447.573 Mflops Seclr4(Backtransform (CPU)) : 0.050 522.242 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 6.8 K= 0.00000 0.14815 0.50000 35 MATRIX SIZE 1022 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3471361 -3.3471211 -3.3434697 -3.3434539 -3.3375946 -3.3368194 -1.9686188 -1.9684488 -1.9679829 -1.9679514 -1.9678971 -1.9678690 -1.9677091 -1.9676514 -1.9668846 -1.9668835 -1.7294769 -1.7145445 -0.7961627 -0.7189543 -0.5423385 -0.5317116 -0.5196835 -0.5115566 -0.5108933 -0.4120638 -0.2521501 -0.1705369 0.2358940 0.2911372 0.3010454 0.3032835 0.3093404 0.3350598 0.3523557 0.3654650 0.3737159 0.3786753 0.4008216 0.4228351 0.4231070 0.4922284 0.5204137 0.5297777 0.5333052 0.5405701 0.5986944 0.6563287 0.6865225 0.7316585 0.7914326 0.8021395 0.8377552 0.8421631 0.8507636 0.8556362 0.8557532 0.8559390 0.8588536 0.8592805 0.8669182 0.8755571 0.8765878 0.8769999 0.8848683 0.8978345 0.9037904 0.9473802 0.9734385 0.9806008 1.0141319 1.0145362 1.0230405 1.0915762 1.1053701 1.1303010 1.1747364 1.1902359 1.1951117 1.2144110 1.2633761 1.3472262 1.4198198 1.4350571 1.5342778 1.5566245 1.5903741 1.6059839 1.6209933 1.6538636 1.6657023 1.7149801 1.7164056 1.7275234 1.7765493 1.9006554 1.9064528 1.9127762 1.9356780 1.9564644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3343.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1892.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 841.093 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.18519 0.00000 36 MATRIX SIZE 1001 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3470216 -3.3469997 -3.3435933 -3.3435716 -3.3375683 -3.3368404 -1.9685912 -1.9684356 -1.9679462 -1.9679142 -1.9678833 -1.9678734 -1.9676673 -1.9676241 -1.9668328 -1.9668246 -1.7286109 -1.7146179 -0.7973130 -0.7289354 -0.5409566 -0.5256930 -0.5241650 -0.5115084 -0.5060325 -0.4117286 -0.2460423 -0.1717399 0.2637855 0.2802295 0.2978872 0.3082017 0.3087597 0.3374733 0.3388310 0.3551685 0.3794247 0.3934998 0.4005889 0.4090105 0.4183277 0.4898335 0.5164377 0.5201427 0.5260056 0.5309095 0.6042077 0.6722936 0.6779441 0.7372896 0.7829714 0.8125162 0.8354124 0.8433580 0.8462166 0.8463157 0.8470292 0.8515613 0.8584894 0.8611126 0.8685704 0.8714947 0.8773460 0.8815549 0.8914436 0.9017800 0.9320364 0.9558549 0.9592381 0.9770714 1.0102157 1.0375668 1.0709542 1.0718330 1.0750913 1.1205341 1.1564061 1.2355677 1.2415058 1.2493195 1.2512780 1.3294297 1.4055443 1.4324676 1.4622389 1.4977331 1.5395928 1.5672393 1.6010017 1.6231967 1.6770273 1.7595264 1.8101888 1.8504917 1.8761055 1.9293323 1.9313364 1.9373851 1.9524552 1.9829497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1769.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 688.213 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.18519 0.08333 37 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470214 -3.3469993 -3.3435935 -3.3435721 -3.3375670 -3.3368398 -1.9686005 -1.9684350 -1.9679379 -1.9679027 -1.9678781 -1.9678632 -1.9676682 -1.9676290 -1.9668206 -1.9668068 -1.7286105 -1.7146180 -0.7973074 -0.7289368 -0.5409582 -0.5258745 -0.5240304 -0.5115082 -0.5060410 -0.4116027 -0.2461537 -0.1716883 0.2614581 0.2824832 0.2977432 0.3082837 0.3085038 0.3379366 0.3381970 0.3565409 0.3789128 0.3909180 0.4020265 0.4097106 0.4186768 0.4898760 0.5164314 0.5202381 0.5260254 0.5313612 0.6044311 0.6681509 0.6815712 0.7365287 0.7835881 0.8125639 0.8352183 0.8422874 0.8462531 0.8476802 0.8481365 0.8519400 0.8584177 0.8614046 0.8688668 0.8715268 0.8773089 0.8810301 0.8913228 0.9030206 0.9293162 0.9536074 0.9615879 0.9803963 1.0083259 1.0338784 1.0602649 1.0757214 1.0863098 1.1195035 1.1560627 1.2278424 1.2396837 1.2478877 1.2593961 1.3280973 1.4067536 1.4284632 1.4663231 1.5076822 1.5389906 1.5697963 1.6013690 1.6250829 1.6780698 1.7602001 1.8061750 1.8422485 1.8755963 1.9220962 1.9226750 1.9361268 1.9555837 1.9790546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2228.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.030 331.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 457.992 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 6.1 K= 0.00000 0.18519 0.16667 38 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470216 -3.3469995 -3.3435935 -3.3435714 -3.3375675 -3.3368405 -1.9685853 -1.9684380 -1.9679579 -1.9679121 -1.9678879 -1.9678508 -1.9676708 -1.9676287 -1.9668384 -1.9668143 -1.7286098 -1.7146189 -0.7972999 -0.7289398 -0.5409577 -0.5262782 -0.5237600 -0.5115079 -0.5060657 -0.4112593 -0.2464583 -0.1715478 0.2567518 0.2869648 0.2974218 0.3078364 0.3084761 0.3359238 0.3402261 0.3597696 0.3775682 0.3860371 0.4036285 0.4116950 0.4195708 0.4899851 0.5164284 0.5204962 0.5260693 0.5325424 0.6050407 0.6630704 0.6850547 0.7344262 0.7855346 0.8124076 0.8354826 0.8409178 0.8456000 0.8485549 0.8511709 0.8521293 0.8584925 0.8612982 0.8692420 0.8712259 0.8773107 0.8797875 0.8909430 0.9057494 0.9228291 0.9502031 0.9649481 0.9882256 1.0035510 1.0250334 1.0525624 1.0774408 1.1031887 1.1165210 1.1550525 1.2168171 1.2346915 1.2436168 1.2699296 1.3261368 1.4099028 1.4220492 1.4763433 1.5325240 1.5376852 1.5766844 1.6027716 1.6300198 1.6809015 1.7616689 1.7952146 1.8184974 1.8738903 1.8963829 1.9114549 1.9327564 1.9549629 1.9717867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3782.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1823.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 648.348 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.18519 0.25000 39 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470221 -3.3469999 -3.3435937 -3.3435714 -3.3375674 -3.3368413 -1.9685900 -1.9684460 -1.9679655 -1.9679162 -1.9678880 -1.9678508 -1.9676799 -1.9676309 -1.9668548 -1.9668167 -1.7286089 -1.7146203 -0.7972891 -0.7289446 -0.5409583 -0.5267218 -0.5234971 -0.5115080 -0.5060984 -0.4107911 -0.2468748 -0.1713569 0.2519679 0.2912757 0.2973373 0.3070016 0.3087026 0.3336605 0.3432230 0.3635201 0.3758449 0.3806736 0.4044297 0.4141700 0.4206768 0.4901563 0.5164146 0.5208614 0.5261324 0.5340863 0.6059053 0.6599965 0.6855959 0.7315720 0.7886567 0.8111425 0.8370734 0.8400270 0.8450769 0.8497641 0.8529394 0.8537260 0.8585580 0.8608239 0.8703435 0.8704936 0.8769744 0.8783041 0.8907310 0.9089753 0.9151658 0.9467648 0.9679594 0.9975981 0.9979476 1.0152847 1.0461462 1.0803076 1.1119111 1.1191995 1.1549404 1.2059672 1.2279802 1.2377259 1.2759042 1.3261616 1.4138902 1.4170129 1.4935995 1.5363881 1.5627997 1.5865791 1.6070244 1.6375776 1.6849136 1.7592938 1.7797985 1.7878352 1.8431896 1.8917276 1.9021450 1.9298939 1.9454119 1.9631244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2904.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1633.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 871.399 Mflops Seclr4(Backtransform (CPU)) : 0.040 643.891 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.18519 0.33333 40 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470220 -3.3470006 -3.3435944 -3.3435715 -3.3375678 -3.3368427 -1.9685948 -1.9684403 -1.9679685 -1.9679432 -1.9679034 -1.9678644 -1.9676720 -1.9676447 -1.9668719 -1.9668342 -1.7286079 -1.7146216 -0.7972768 -0.7289462 -0.5409592 -0.5271044 -0.5232949 -0.5115064 -0.5061303 -0.4103235 -0.2472914 -0.1711672 0.2480729 0.2937274 0.2984623 0.3062406 0.3089339 0.3315550 0.3467190 0.3668604 0.3742259 0.3754800 0.4048170 0.4163053 0.4216827 0.4903417 0.5163993 0.5212312 0.5261931 0.5355236 0.6068030 0.6596701 0.6830849 0.7287353 0.7926636 0.8087471 0.8392063 0.8404439 0.8445382 0.8505103 0.8532738 0.8551520 0.8587419 0.8600758 0.8694352 0.8725653 0.8769357 0.8772199 0.8909267 0.9077693 0.9116866 0.9439902 0.9699993 0.9934477 1.0063434 1.0075920 1.0405613 1.0839009 1.1062230 1.1282943 1.1616411 1.1962288 1.2213552 1.2290985 1.2786771 1.3272913 1.4134351 1.4175794 1.5185564 1.5353696 1.5861623 1.5972234 1.6200935 1.6481982 1.6892262 1.7343651 1.7636213 1.7699214 1.8047469 1.8967284 1.8968045 1.9303563 1.9309180 1.9565144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.3 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 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)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.800 374.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 495.873 Mflops Seclr4(Backtransform (CPU)) : 0.040 645.160 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 5.7 K= 0.00000 0.18519 0.41667 41 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470223 -3.3470009 -3.3435942 -3.3435714 -3.3375677 -3.3368435 -1.9685922 -1.9684368 -1.9679722 -1.9679450 -1.9679043 -1.9678731 -1.9676630 -1.9676472 -1.9668733 -1.9668426 -1.7286070 -1.7146225 -0.7972676 -0.7289485 -0.5409596 -0.5273598 -0.5231707 -0.5115061 -0.5061532 -0.4099801 -0.2475963 -0.1710289 0.2455619 0.2942262 0.3003936 0.3057233 0.3091652 0.3299560 0.3499485 0.3691852 0.3712411 0.3730558 0.4050086 0.4177001 0.4223577 0.4904945 0.5163888 0.5215178 0.5262419 0.5364921 0.6074821 0.6616881 0.6788396 0.7266723 0.7969712 0.8054653 0.8386840 0.8442920 0.8450788 0.8507299 0.8540771 0.8555065 0.8585495 0.8590428 0.8688542 0.8755497 0.8767535 0.8770464 0.8911679 0.9018976 0.9132314 0.9422106 0.9705725 0.9911359 1.0029667 1.0126257 1.0366771 1.0883302 1.1001960 1.1292608 1.1759481 1.1904066 1.2163998 1.2165134 1.2806899 1.3278971 1.4111669 1.4201074 1.5347492 1.5448174 1.5988231 1.6061638 1.6345256 1.6676254 1.6927754 1.6993290 1.7468252 1.7508237 1.7857392 1.8960950 1.8990486 1.9172285 1.9344202 1.9544143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2878.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1480.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 705.057 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.18519 0.50000 42 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3470223 -3.3470002 -3.3435942 -3.3435712 -3.3375673 -3.3368434 -1.9685931 -1.9684401 -1.9679712 -1.9679267 -1.9679030 -1.9678663 -1.9676664 -1.9676546 -1.9668703 -1.9668202 -1.7286065 -1.7146229 -0.7972629 -0.7289475 -0.5409591 -0.5274484 -0.5231288 -0.5115058 -0.5061613 -0.4098544 -0.2477079 -0.1709784 0.2446975 0.2942602 0.3012226 0.3055433 0.3092856 0.3293353 0.3514284 0.3694314 0.3700663 0.3725844 0.4050681 0.4181818 0.4225939 0.4905540 0.5163816 0.5216244 0.5262633 0.5368289 0.6077391 0.6634444 0.6762711 0.7259280 0.8001887 0.8025860 0.8387490 0.8443052 0.8483539 0.8499247 0.8547234 0.8555151 0.8574470 0.8591372 0.8687908 0.8764757 0.8765650 0.8775402 0.8913935 0.8995213 0.9137538 0.9417356 0.9705453 0.9906201 1.0015335 1.0149230 1.0352696 1.0921390 1.0958119 1.1287590 1.1824760 1.1947219 1.2045660 1.2147873 1.2815998 1.3279992 1.4104052 1.4210056 1.5345029 1.5566228 1.6085182 1.6097573 1.6353948 1.6711886 1.6942014 1.7036463 1.7183085 1.7459360 1.7830004 1.8977432 1.8993360 1.9103951 1.9370567 1.9545943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1931.519 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1119.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.960 264.805 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.9, HORB = 0.0, DIAG = 6.0 K= 0.00000 0.22222 0.00000 43 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3468852 -3.3468546 -3.3437418 -3.3437123 -3.3375367 -3.3368689 -1.9685778 -1.9684174 -1.9679518 -1.9679006 -1.9678891 -1.9678664 -1.9676555 -1.9676229 -1.9668251 -1.9668221 -1.7276021 -1.7147488 -0.7984618 -0.7392379 -0.5393360 -0.5272211 -0.5221010 -0.5122796 -0.4999973 -0.4098076 -0.2417316 -0.1714687 0.2691689 0.2804124 0.3024053 0.3106330 0.3106605 0.3371442 0.3375033 0.3569226 0.3714037 0.3893277 0.3960415 0.4124493 0.4208420 0.4882939 0.5116628 0.5137897 0.5190221 0.5302830 0.6122063 0.6591849 0.6745621 0.7305609 0.7877962 0.8159391 0.8336114 0.8434865 0.8455795 0.8462061 0.8480220 0.8508786 0.8585486 0.8600945 0.8690810 0.8712780 0.8782051 0.8828444 0.8990935 0.9098627 0.9401762 0.9485240 0.9664220 0.9708784 0.9960405 1.0492642 1.0641944 1.0749351 1.0839548 1.1207566 1.1834841 1.2356058 1.2393621 1.2429876 1.2542697 1.3162735 1.3909307 1.4347870 1.4632706 1.4961185 1.5424175 1.5803020 1.5852843 1.6466048 1.7054252 1.7670622 1.8462790 1.8571044 1.8980391 1.9189113 1.9266626 1.9567935 1.9750584 1.9984081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1325.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 412.881 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.8, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.22222 0.08333 44 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468852 -3.3468550 -3.3437423 -3.3437123 -3.3375355 -3.3368693 -1.9685751 -1.9684218 -1.9679580 -1.9679124 -1.9678907 -1.9678622 -1.9676630 -1.9676280 -1.9668221 -1.9668057 -1.7276019 -1.7147490 -0.7984582 -0.7392398 -0.5393360 -0.5271706 -0.5221934 -0.5122799 -0.4999915 -0.4097323 -0.2417695 -0.1714675 0.2674705 0.2821652 0.3020068 0.3104390 0.3108932 0.3356961 0.3381369 0.3587010 0.3710582 0.3864496 0.3984608 0.4124753 0.4210822 0.4882924 0.5116593 0.5138574 0.5190311 0.5305012 0.6124942 0.6577083 0.6764617 0.7298401 0.7882272 0.8159755 0.8333639 0.8434870 0.8438119 0.8482223 0.8486524 0.8508367 0.8584927 0.8600425 0.8694100 0.8713575 0.8779644 0.8821871 0.8987763 0.9110330 0.9360467 0.9474919 0.9668536 0.9754476 0.9950316 1.0419146 1.0647403 1.0728878 1.0932236 1.1196795 1.1810383 1.2278372 1.2394979 1.2412855 1.2642005 1.3137238 1.3922037 1.4292002 1.4737838 1.5004971 1.5415941 1.5819304 1.5881760 1.6476808 1.7061100 1.7679308 1.8417207 1.8490959 1.8952102 1.9140061 1.9228425 1.9544288 1.9730950 1.9863913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1775.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 581.294 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.22222 0.16667 45 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468852 -3.3468549 -3.3437427 -3.3437116 -3.3375360 -3.3368692 -1.9685615 -1.9684230 -1.9679662 -1.9679111 -1.9678985 -1.9678494 -1.9676626 -1.9676259 -1.9668274 -1.9668093 -1.7276012 -1.7147498 -0.7984531 -0.7392442 -0.5393354 -0.5270206 -0.5224572 -0.5122795 -0.4999753 -0.4095257 -0.2418728 -0.1714638 0.2640505 0.2858171 0.3010737 0.3099331 0.3113000 0.3325789 0.3399482 0.3626138 0.3702123 0.3814441 0.4021281 0.4125570 0.4217127 0.4882983 0.5116514 0.5140496 0.5190515 0.5310247 0.6132988 0.6556162 0.6796265 0.7278873 0.7896887 0.8157657 0.8330097 0.8417355 0.8438702 0.8484968 0.8512185 0.8517670 0.8587408 0.8599427 0.8699611 0.8714198 0.8779913 0.8807501 0.8981206 0.9139353 0.9277128 0.9447816 0.9678394 0.9852957 0.9927704 1.0288582 1.0664379 1.0692404 1.1095258 1.1165410 1.1748628 1.2171545 1.2366651 1.2392075 1.2794874 1.3086928 1.3955648 1.4217308 1.4889953 1.5188158 1.5398685 1.5868327 1.5960209 1.6505008 1.7083228 1.7696429 1.8269926 1.8295053 1.8770799 1.9083675 1.9143935 1.9440537 1.9644241 1.9706014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 4.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1764.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 1037.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 469.003 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.7, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.22222 0.25000 46 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468852 -3.3468557 -3.3437427 -3.3437117 -3.3375359 -3.3368701 -1.9685574 -1.9684280 -1.9679695 -1.9679120 -1.9679016 -1.9678517 -1.9676582 -1.9676339 -1.9668441 -1.9668076 -1.7276003 -1.7147509 -0.7984457 -0.7392504 -0.5393358 -0.5267828 -0.5228499 -0.5122798 -0.4999535 -0.4092448 -0.2420145 -0.1714585 0.2605397 0.2899527 0.3000267 0.3092893 0.3113072 0.3293675 0.3426753 0.3662460 0.3697768 0.3761004 0.4053392 0.4126469 0.4225178 0.4883288 0.5116355 0.5143185 0.5190756 0.5316114 0.6144364 0.6553866 0.6811029 0.7251928 0.7921712 0.8146494 0.8337585 0.8405673 0.8442086 0.8491013 0.8520001 0.8540522 0.8589726 0.8594029 0.8710378 0.8713210 0.8778717 0.8785858 0.8976978 0.9173826 0.9189090 0.9410161 0.9677789 0.9912219 0.9959504 1.0169646 1.0646740 1.0692847 1.1117437 1.1244080 1.1697235 1.2063782 1.2304749 1.2386686 1.2908812 1.3056380 1.3998478 1.4166275 1.5025711 1.5382080 1.5493789 1.5957696 1.6067821 1.6550744 1.7114950 1.7674737 1.7975382 1.8128608 1.8408253 1.9040191 1.9054213 1.9388446 1.9497392 1.9616942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for us (hamilt) : 0.8 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1756.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 994.181 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.22222 0.33333 47 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468854 -3.3468562 -3.3437430 -3.3437126 -3.3375361 -3.3368717 -1.9685720 -1.9684300 -1.9679759 -1.9679404 -1.9679135 -1.9678647 -1.9676608 -1.9676462 -1.9668646 -1.9668274 -1.7275993 -1.7147523 -0.7984377 -0.7392562 -0.5393383 -0.5264860 -0.5233024 -0.5122794 -0.4999317 -0.4089644 -0.2421567 -0.1714537 0.2576355 0.2940489 0.2991766 0.3086988 0.3104521 0.3268754 0.3459644 0.3666753 0.3709329 0.3719543 0.4077929 0.4126830 0.4232562 0.4883732 0.5116115 0.5145935 0.5191030 0.5320295 0.6156308 0.6578714 0.6796401 0.7224631 0.7955063 0.8122520 0.8356734 0.8396789 0.8441333 0.8492217 0.8521809 0.8547113 0.8583634 0.8592097 0.8705302 0.8731535 0.8763825 0.8777472 0.8975692 0.9107303 0.9203391 0.9373366 0.9661852 0.9914601 1.0052371 1.0083137 1.0600506 1.0728540 1.1058973 1.1306208 1.1736996 1.1966923 1.2243537 1.2351783 1.2958548 1.3062660 1.4038431 1.4136100 1.5185686 1.5371074 1.5806707 1.6120212 1.6180710 1.6609855 1.7148073 1.7439680 1.7748527 1.7957831 1.8069456 1.8957511 1.8980599 1.9341357 1.9443726 1.9574705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2303.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1177.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.570 302.388 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.1, HORB = 0.0, DIAG = 5.6 K= 0.00000 0.22222 0.41667 48 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468862 -3.3468559 -3.3437430 -3.3437120 -3.3375362 -3.3368721 -1.9685737 -1.9684193 -1.9679727 -1.9679315 -1.9679198 -1.9678739 -1.9676555 -1.9676510 -1.9668659 -1.9668248 -1.7275985 -1.7147531 -0.7984313 -0.7392581 -0.5393380 -0.5262016 -0.5236987 -0.5122777 -0.4999157 -0.4087590 -0.2422610 -0.1714500 0.2557379 0.2973555 0.2989446 0.3082982 0.3087795 0.3254243 0.3491673 0.3660775 0.3666150 0.3742378 0.4093902 0.4126455 0.4237660 0.4884235 0.5115990 0.5148010 0.5191245 0.5322279 0.6165416 0.6627945 0.6753471 0.7204507 0.7991031 0.8092863 0.8390887 0.8391043 0.8446496 0.8488339 0.8530721 0.8548899 0.8570124 0.8596166 0.8701372 0.8751927 0.8757289 0.8781187 0.8977219 0.9046893 0.9222339 0.9348361 0.9645082 0.9922658 1.0037206 1.0116379 1.0566738 1.0768453 1.1003471 1.1291000 1.1841159 1.1926251 1.2198864 1.2270821 1.2985171 1.3069888 1.4065938 1.4120088 1.5329074 1.5366164 1.6079784 1.6272817 1.6339146 1.6702935 1.7066524 1.7176006 1.7450715 1.7826293 1.7957310 1.8888898 1.8934622 1.9228767 1.9501141 1.9600658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.130 2626.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1625.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 588.616 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.22222 0.50000 49 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3468860 -3.3468558 -3.3437429 -3.3437119 -3.3375357 -3.3368722 -1.9685740 -1.9684156 -1.9679736 -1.9679261 -1.9679140 -1.9678664 -1.9676526 -1.9676508 -1.9668596 -1.9668099 -1.7275981 -1.7147534 -0.7984281 -0.7392566 -0.5393381 -0.5260715 -0.5238688 -0.5122776 -0.4999093 -0.4086835 -0.2422991 -0.1714486 0.2550803 0.2979670 0.2999232 0.3076324 0.3081560 0.3249709 0.3507350 0.3646751 0.3658241 0.3750749 0.4099667 0.4125995 0.4239444 0.4884434 0.5115938 0.5148792 0.5191365 0.5322801 0.6168857 0.6682335 0.6701047 0.7197090 0.8012296 0.8075215 0.8391163 0.8409701 0.8452082 0.8481788 0.8535433 0.8548963 0.8562489 0.8598035 0.8700946 0.8747873 0.8768103 0.8787583 0.8978390 0.9023239 0.9227303 0.9342299 0.9638176 0.9925111 1.0025749 1.0139202 1.0554261 1.0789563 1.0977192 1.1277003 1.1848840 1.1987556 1.2182831 1.2201213 1.2999337 1.3067735 1.4075702 1.4114731 1.5364975 1.5384915 1.6289766 1.6309321 1.6375009 1.6836806 1.6856012 1.7187000 1.7224102 1.7777063 1.7943172 1.8863549 1.8919352 1.9187889 1.9515092 1.9636801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1510.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 786.590 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.020 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25926 0.00000 50 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3467279 -3.3466889 -3.3439127 -3.3438743 -3.3375008 -3.3369022 -1.9685618 -1.9684163 -1.9679678 -1.9679023 -1.9679019 -1.9678692 -1.9676627 -1.9676313 -1.9668250 -1.9668196 -1.7264850 -1.7149488 -0.7995560 -0.7493858 -0.5375097 -0.5294656 -0.5196198 -0.5132203 -0.4930925 -0.4093854 -0.2363834 -0.1714302 0.2732827 0.2803885 0.3071011 0.3127629 0.3139046 0.3357631 0.3375218 0.3538595 0.3703397 0.3843369 0.3912846 0.4172368 0.4232589 0.4861209 0.5062646 0.5088103 0.5119023 0.5285457 0.6200736 0.6495512 0.6704327 0.7230998 0.7916181 0.8185279 0.8321578 0.8398017 0.8450625 0.8485039 0.8489385 0.8508147 0.8585084 0.8588287 0.8695537 0.8704383 0.8783526 0.8837187 0.9058076 0.9153467 0.9403060 0.9478118 0.9651316 0.9658939 0.9903305 1.0534933 1.0613040 1.0806910 1.1015418 1.1161363 1.2153949 1.2271308 1.2369560 1.2472992 1.2478864 1.3119306 1.3767405 1.4286800 1.4725587 1.4882985 1.5494907 1.5691323 1.6054244 1.6694489 1.7312893 1.7804087 1.8486942 1.8807059 1.8856586 1.9278467 1.9486271 1.9706143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.680 369.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 489.396 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.9, HORB = 0.0, DIAG = 5.6 K= 0.00000 0.25926 0.08333 51 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467281 -3.3466893 -3.3439126 -3.3438739 -3.3374992 -3.3369027 -1.9685571 -1.9684144 -1.9679669 -1.9679053 -1.9679034 -1.9678607 -1.9676541 -1.9676297 -1.9668190 -1.9668037 -1.7264849 -1.7149488 -0.7995530 -0.7493874 -0.5375093 -0.5293972 -0.5197071 -0.5132201 -0.4930925 -0.4093501 -0.2363591 -0.1714681 0.2725612 0.2813337 0.3065427 0.3126304 0.3141727 0.3335548 0.3380791 0.3558108 0.3705600 0.3815719 0.3936895 0.4171790 0.4234396 0.4861092 0.5062619 0.5088502 0.5119036 0.5285283 0.6204343 0.6492132 0.6719645 0.7224829 0.7918902 0.8185390 0.8319957 0.8400688 0.8439362 0.8491113 0.8497542 0.8510922 0.8585284 0.8587725 0.8699849 0.8708148 0.8784967 0.8831678 0.9051836 0.9167764 0.9395676 0.9417964 0.9645067 0.9724359 0.9903822 1.0509405 1.0540137 1.0869147 1.1054069 1.1151946 1.2047581 1.2275141 1.2346775 1.2458100 1.2604110 1.3091314 1.3780776 1.4279406 1.4808791 1.4898584 1.5482631 1.5714495 1.6086415 1.6696863 1.7315485 1.7813235 1.8430312 1.8756783 1.8797741 1.9251880 1.9428630 1.9719463 1.9866785 1.9988057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2380.952 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 441.501 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 3.9 K= 0.00000 0.25926 0.16667 52 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467281 -3.3466899 -3.3439129 -3.3438737 -3.3374995 -3.3369029 -1.9685421 -1.9684221 -1.9679691 -1.9679176 -1.9679144 -1.9678588 -1.9676588 -1.9676382 -1.9668219 -1.9668037 -1.7264841 -1.7149495 -0.7995495 -0.7493937 -0.5375090 -0.5292037 -0.5199533 -0.5132204 -0.4930937 -0.4092532 -0.2362920 -0.1715721 0.2709784 0.2836171 0.3052719 0.3122796 0.3144187 0.3292103 0.3396838 0.3591091 0.3716218 0.3767111 0.3974882 0.4169857 0.4239161 0.4860837 0.5062500 0.5089593 0.5118942 0.5284123 0.6214373 0.6492386 0.6752108 0.7207719 0.7926143 0.8184049 0.8313318 0.8405287 0.8419607 0.8494448 0.8508167 0.8526141 0.8586661 0.8588387 0.8704014 0.8707588 0.8784579 0.8814672 0.9040717 0.9201984 0.9318868 0.9370457 0.9628502 0.9835009 0.9902395 1.0361937 1.0556523 1.0879496 1.1124013 1.1186004 1.1900856 1.2158738 1.2417188 1.2431187 1.2760252 1.3050034 1.3815963 1.4255728 1.4909553 1.5068092 1.5455928 1.5784090 1.6170363 1.6702344 1.7323088 1.7829086 1.8265556 1.8603900 1.8625106 1.9187704 1.9301269 1.9611058 1.9732878 1.9841617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.5 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)) : 0.550 1829.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 604.211 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.25926 0.25000 53 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467278 -3.3466899 -3.3439132 -3.3438737 -3.3375002 -3.3369033 -1.9685428 -1.9684217 -1.9679689 -1.9679217 -1.9679119 -1.9678638 -1.9676585 -1.9676391 -1.9668434 -1.9668067 -1.7264834 -1.7149507 -0.7995470 -0.7494000 -0.5375093 -0.5289214 -0.5203084 -0.5132202 -0.4930940 -0.4091221 -0.2362000 -0.1717147 0.2692255 0.2866856 0.3038637 0.3118324 0.3134396 0.3255306 0.3421701 0.3610077 0.3715065 0.3740721 0.4009948 0.4166435 0.4245344 0.4860626 0.5062274 0.5091066 0.5118894 0.5281300 0.6228685 0.6510003 0.6779009 0.7183751 0.7940299 0.8175996 0.8310379 0.8404523 0.8410214 0.8495677 0.8515371 0.8543506 0.8580447 0.8592535 0.8707190 0.8714825 0.8784594 0.8790106 0.9033940 0.9223957 0.9240739 0.9332279 0.9606489 0.9901146 0.9942406 1.0244930 1.0584863 1.0846903 1.1082042 1.1311574 1.1807349 1.2045989 1.2362025 1.2485176 1.2837370 1.3070331 1.3861636 1.4232210 1.4967394 1.5396616 1.5430072 1.5903389 1.6281571 1.6709047 1.7335045 1.7789557 1.8036538 1.8297446 1.8452431 1.9112447 1.9114227 1.9562441 1.9655270 1.9690510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 3.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1606.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 945.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 658.243 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.5, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.25926 0.33333 54 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467282 -3.3466895 -3.3439132 -3.3438736 -3.3374998 -3.3369040 -1.9685425 -1.9684186 -1.9679776 -1.9679195 -1.9679088 -1.9678613 -1.9676591 -1.9676404 -1.9668457 -1.9668134 -1.7264824 -1.7149518 -0.7995421 -0.7494059 -0.5375092 -0.5286123 -0.5206909 -0.5132197 -0.4930936 -0.4089919 -0.2361072 -0.1718580 0.2676818 0.2903115 0.3026575 0.3104241 0.3114198 0.3238293 0.3452928 0.3614422 0.3664057 0.3771047 0.4038608 0.4161685 0.4251091 0.4860672 0.5062037 0.5092707 0.5118843 0.5277077 0.6243749 0.6548088 0.6785003 0.7158898 0.7958769 0.8161409 0.8319591 0.8396201 0.8413437 0.8498632 0.8520929 0.8550112 0.8571305 0.8598995 0.8708794 0.8736275 0.8759700 0.8786347 0.9031185 0.9143195 0.9278307 0.9290753 0.9584567 0.9894178 1.0029455 1.0175118 1.0622317 1.0809633 1.1033146 1.1337347 1.1832572 1.1954153 1.2307324 1.2494063 1.2846595 1.3128083 1.3904750 1.4223226 1.5045538 1.5412524 1.5761811 1.6082555 1.6393480 1.6715332 1.7349266 1.7540688 1.7757234 1.8110453 1.8281913 1.8959073 1.9052826 1.9487574 1.9554007 1.9723770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2626.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1249.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 480.842 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.25926 0.41667 55 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467277 -3.3466901 -3.3439134 -3.3438738 -3.3375001 -3.3369054 -1.9685420 -1.9684190 -1.9679792 -1.9679353 -1.9679295 -1.9678729 -1.9676603 -1.9676382 -1.9668520 -1.9668255 -1.7264817 -1.7149527 -0.7995390 -0.7494108 -0.5375097 -0.5283651 -0.5209930 -0.5132194 -0.4930923 -0.4088967 -0.2360390 -0.1719635 0.2666244 0.2941958 0.3017258 0.3064607 0.3111327 0.3234412 0.3485876 0.3613539 0.3619064 0.3793917 0.4058236 0.4156763 0.4255039 0.4860824 0.5061869 0.5093903 0.5118826 0.5273156 0.6255357 0.6596071 0.6768503 0.7140115 0.7976689 0.8143985 0.8337434 0.8388977 0.8416194 0.8497915 0.8525722 0.8545171 0.8558937 0.8601918 0.8711484 0.8734878 0.8756327 0.8790130 0.9030451 0.9082047 0.9256914 0.9306321 0.9568923 0.9883877 1.0085273 1.0145896 1.0659631 1.0780813 1.0988299 1.1299423 1.1853807 1.1975500 1.2266995 1.2458518 1.2846131 1.3163858 1.3934841 1.4223753 1.5120602 1.5403960 1.6102308 1.6319294 1.6477924 1.6723282 1.7182882 1.7361388 1.7407383 1.8101701 1.8152331 1.8861742 1.9016036 1.9368292 1.9545201 1.9815507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3413.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.130 327.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 432.149 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 6.4 K= 0.00000 0.25926 0.50000 56 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3467281 -3.3466903 -3.3439132 -3.3438728 -3.3374999 -3.3369060 -1.9685283 -1.9684151 -1.9679929 -1.9679377 -1.9679359 -1.9678777 -1.9676590 -1.9676200 -1.9668429 -1.9668104 -1.7264814 -1.7149529 -0.7995367 -0.7494145 -0.5375087 -0.5282694 -0.5211090 -0.5132182 -0.4930924 -0.4088620 -0.2360140 -0.1720021 0.2662491 0.2967027 0.3009673 0.3042733 0.3110313 0.3234057 0.3504403 0.3596572 0.3612752 0.3802257 0.4065560 0.4154539 0.4256462 0.4860901 0.5061850 0.5094350 0.5118805 0.5271565 0.6259704 0.6623215 0.6752807 0.7133073 0.7985654 0.8135400 0.8347323 0.8387195 0.8420238 0.8498032 0.8530098 0.8545085 0.8552483 0.8602904 0.8717253 0.8723611 0.8764127 0.8793531 0.9031616 0.9058982 0.9243345 0.9317055 0.9563755 0.9879655 1.0104336 1.0138490 1.0677914 1.0770594 1.0968738 1.1279600 1.1835964 1.2031405 1.2252172 1.2428070 1.2846437 1.3174749 1.3945570 1.4224962 1.5152059 1.5401606 1.6284182 1.6477255 1.6510378 1.6734185 1.6967081 1.7217639 1.7367242 1.8103166 1.8109180 1.8828381 1.9005204 1.9325972 1.9546505 1.9868694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2736.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1231.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 378.511 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.29630 0.00000 57 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3465514 -3.3465042 -3.3441016 -3.3440548 -3.3374603 -3.3369395 -1.9685375 -1.9684062 -1.9679778 -1.9679131 -1.9678925 -1.9678633 -1.9676446 -1.9676258 -1.9668184 -1.9668128 -1.7252922 -1.7152344 -0.8004535 -0.7590255 -0.5355166 -0.5307830 -0.5181806 -0.5143363 -0.4856424 -0.4106178 -0.2300779 -0.1718165 0.2748436 0.2794532 0.3116575 0.3151198 0.3175895 0.3359234 0.3374774 0.3508987 0.3731539 0.3792885 0.3865218 0.4228929 0.4249642 0.4835297 0.5004456 0.5046193 0.5049083 0.5255299 0.6277938 0.6435089 0.6660273 0.7151399 0.7946930 0.8201188 0.8314522 0.8355547 0.8455320 0.8492325 0.8501879 0.8526176 0.8580204 0.8585912 0.8696825 0.8702431 0.8791842 0.8845187 0.9113312 0.9173054 0.9338975 0.9525998 0.9546227 0.9625139 0.9969240 1.0439165 1.0746571 1.0873890 1.1077418 1.1201142 1.2145050 1.2349397 1.2379794 1.2523548 1.2538238 1.3150337 1.3631984 1.4207324 1.4675372 1.4890537 1.5602476 1.5686989 1.6265791 1.6894777 1.7526626 1.8000122 1.8397136 1.8582869 1.9125967 1.9348818 1.9726900 1.9789844 1.9954102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2058.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 601.551 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.29630 0.08333 58 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465516 -3.3465044 -3.3441018 -3.3440543 -3.3374591 -3.3369405 -1.9685212 -1.9684043 -1.9679766 -1.9679238 -1.9679003 -1.9678570 -1.9676463 -1.9676318 -1.9668210 -1.9668108 -1.7252919 -1.7152344 -0.8004516 -0.7590270 -0.5355160 -0.5307108 -0.5182442 -0.5143362 -0.4856587 -0.4106111 -0.2300073 -0.1718785 0.2751430 0.2795227 0.3111578 0.3150403 0.3176640 0.3329651 0.3379639 0.3532075 0.3737749 0.3767845 0.3886740 0.4228170 0.4250891 0.4835249 0.5004436 0.5046088 0.5049126 0.5253244 0.6282194 0.6438084 0.6674352 0.7146525 0.7948259 0.8201982 0.8310959 0.8360076 0.8443719 0.8497362 0.8502267 0.8529605 0.8580905 0.8588500 0.8696132 0.8705392 0.8790924 0.8839384 0.9101925 0.9193158 0.9330421 0.9461282 0.9523792 0.9711519 0.9966387 1.0444494 1.0617437 1.0979902 1.1070617 1.1222182 1.2071031 1.2224700 1.2506921 1.2525789 1.2583294 1.3131936 1.3645394 1.4249674 1.4686906 1.4933024 1.5585264 1.5707589 1.6298119 1.6887534 1.7521341 1.8010058 1.8351831 1.8536022 1.9073378 1.9328730 1.9578171 1.9832657 1.9894720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 2.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1287.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 484.018 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.9, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.29630 0.16667 59 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465509 -3.3465051 -3.3441021 -3.3440545 -3.3374595 -3.3369403 -1.9685192 -1.9684117 -1.9679728 -1.9679267 -1.9679107 -1.9678632 -1.9676586 -1.9676390 -1.9668145 -1.9668029 -1.7252913 -1.7152350 -0.8004510 -0.7590338 -0.5355169 -0.5305093 -0.5184242 -0.5143367 -0.4857033 -0.4105957 -0.2298136 -0.1720490 0.2757120 0.2800793 0.3099494 0.3148292 0.3171210 0.3278434 0.3393767 0.3567446 0.3722372 0.3757287 0.3921778 0.4226047 0.4254256 0.4835256 0.5004224 0.5045795 0.5049390 0.5247204 0.6294056 0.6451494 0.6708289 0.7132795 0.7948788 0.8201337 0.8301038 0.8364648 0.8422326 0.8505567 0.8507979 0.8540168 0.8580384 0.8593120 0.8697814 0.8709291 0.8788997 0.8823734 0.9085223 0.9224989 0.9308794 0.9354111 0.9518199 0.9820528 0.9953765 1.0461355 1.0463778 1.1034472 1.1049910 1.1311836 1.1934150 1.2115907 1.2491681 1.2581489 1.2695171 1.3134274 1.3681151 1.4309134 1.4735128 1.5077322 1.5546013 1.5772845 1.6381280 1.6865534 1.7510392 1.8017378 1.8227115 1.8387237 1.8939911 1.9282378 1.9357673 1.9692971 1.9887854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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 4154.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1689.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 621.186 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.29630 0.25000 60 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465509 -3.3465051 -3.3441025 -3.3440542 -3.3374597 -3.3369407 -1.9685125 -1.9684146 -1.9679753 -1.9679274 -1.9679126 -1.9678672 -1.9676599 -1.9676206 -1.9668271 -1.9668007 -1.7252907 -1.7152361 -0.8004507 -0.7590418 -0.5355161 -0.5302218 -0.5186832 -0.5143366 -0.4857634 -0.4105758 -0.2295472 -0.1722841 0.2758358 0.2819230 0.3083778 0.3140336 0.3145567 0.3248732 0.3416332 0.3589991 0.3672844 0.3787987 0.3954118 0.4222806 0.4258569 0.4835394 0.5003960 0.5045416 0.5049771 0.5238168 0.6311041 0.6480679 0.6745349 0.7113132 0.7951136 0.8199811 0.8291352 0.8371736 0.8404444 0.8509772 0.8515829 0.8548236 0.8575219 0.8598307 0.8694871 0.8720629 0.8791577 0.8799120 0.9074713 0.9231422 0.9258094 0.9307011 0.9511230 0.9914444 0.9931883 1.0343870 1.0497469 1.1017956 1.1019199 1.1397976 1.1857672 1.2016806 1.2445327 1.2620165 1.2743361 1.3206366 1.3728313 1.4337555 1.4797147 1.5341319 1.5505932 1.5891869 1.6481711 1.6830570 1.7501013 1.7885312 1.8063922 1.8217465 1.8771899 1.9150242 1.9237105 1.9617822 1.9843084 1.9920732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1265.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 562.588 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.29630 0.33333 61 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465513 -3.3465047 -3.3441024 -3.3440540 -3.3374600 -3.3369410 -1.9685127 -1.9684121 -1.9679826 -1.9679392 -1.9679097 -1.9678641 -1.9676582 -1.9676200 -1.9668262 -1.9668146 -1.7252898 -1.7152371 -0.8004502 -0.7590501 -0.5355160 -0.5299184 -0.5189591 -0.5143360 -0.4858220 -0.4105562 -0.2292780 -0.1725218 0.2754948 0.2851897 0.3057696 0.3096792 0.3143076 0.3243763 0.3445949 0.3599968 0.3623242 0.3820090 0.3979772 0.4219085 0.4262581 0.4835759 0.5003676 0.5045072 0.5050260 0.5228328 0.6329116 0.6522798 0.6770875 0.7092043 0.7953935 0.8192462 0.8289227 0.8376584 0.8393612 0.8511285 0.8520734 0.8551043 0.8566773 0.8604873 0.8694649 0.8741860 0.8769304 0.8791894 0.9069113 0.9180684 0.9199714 0.9337767 0.9504307 0.9905046 0.9982353 1.0272396 1.0542188 1.0983738 1.0986794 1.1380909 1.1875171 1.1966863 1.2398874 1.2629797 1.2748847 1.3284343 1.3773725 1.4364850 1.4852025 1.5477033 1.5672771 1.6071746 1.6569963 1.6796016 1.7503149 1.7597771 1.7700634 1.8249210 1.8606747 1.9016632 1.9216967 1.9578347 1.9731838 1.9824765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2438.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 459.795 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.5, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.29630 0.41667 62 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465517 -3.3465055 -3.3441025 -3.3440542 -3.3374600 -3.3369430 -1.9685137 -1.9684163 -1.9679910 -1.9679494 -1.9679358 -1.9678757 -1.9676627 -1.9676222 -1.9668395 -1.9668231 -1.7252892 -1.7152379 -0.8004493 -0.7590565 -0.5355166 -0.5296850 -0.5191746 -0.5143359 -0.4858643 -0.4105425 -0.2290794 -0.1726977 0.2751128 0.2895613 0.3005325 0.3078742 0.3141282 0.3245311 0.3480548 0.3576313 0.3603368 0.3843332 0.3996386 0.4215895 0.4265304 0.4836136 0.5003460 0.5044781 0.5050601 0.5220686 0.6343077 0.6564257 0.6779547 0.7075605 0.7956134 0.8184408 0.8294486 0.8379196 0.8383619 0.8513832 0.8526361 0.8542381 0.8553694 0.8605386 0.8694874 0.8741663 0.8757125 0.8795175 0.9068109 0.9123026 0.9168987 0.9366445 0.9497598 0.9883819 1.0021181 1.0237049 1.0584305 1.0951586 1.0962646 1.1324473 1.1841085 1.2043750 1.2364272 1.2630341 1.2729398 1.3326445 1.3805792 1.4394274 1.4896253 1.5461116 1.5981485 1.6297376 1.6625065 1.6799651 1.7277653 1.7315184 1.7517081 1.8309549 1.8478844 1.8933598 1.9227271 1.9556761 1.9585050 1.9846517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2275.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 1004.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.900 278.692 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 6.1 K= 0.00000 0.29630 0.50000 63 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3465516 -3.3465055 -3.3441027 -3.3440547 -3.3374599 -3.3369427 -1.9685138 -1.9684229 -1.9679741 -1.9679525 -1.9679335 -1.9678796 -1.9676644 -1.9676238 -1.9668364 -1.9667983 -1.7252889 -1.7152381 -0.8004486 -0.7590593 -0.5355166 -0.5295967 -0.5192561 -0.5143368 -0.4858794 -0.4105374 -0.2290064 -0.1727624 0.2749577 0.2946438 0.2949245 0.3074660 0.3140664 0.3246330 0.3507087 0.3545651 0.3604118 0.3851720 0.4002195 0.4214620 0.4266238 0.4836341 0.5003373 0.5044664 0.5050770 0.5217820 0.6348367 0.6582684 0.6779581 0.7069432 0.7958132 0.8180653 0.8298518 0.8380519 0.8382135 0.8519786 0.8532693 0.8536888 0.8546031 0.8606229 0.8696754 0.8731684 0.8761877 0.8799499 0.9071054 0.9102741 0.9157007 0.9377458 0.9493867 0.9877258 1.0033633 1.0226861 1.0603213 1.0938073 1.0954095 1.1299867 1.1822121 1.2090177 1.2351544 1.2630745 1.2713839 1.3338355 1.3817392 1.4407080 1.4914761 1.5456289 1.6121266 1.6444960 1.6643211 1.6869448 1.7048592 1.7123822 1.7527288 1.8338527 1.8429541 1.8900433 1.9242014 1.9524227 1.9553082 1.9865145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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 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) : 2.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2985.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1279.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 456.053 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.5, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.33333 0.00000 64 MATRIX SIZE 995 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3463571 -3.3463032 -3.3443077 -3.3442525 -3.3374173 -3.3369808 -1.9684965 -1.9683899 -1.9679855 -1.9679462 -1.9678932 -1.9678863 -1.9676448 -1.9676095 -1.9668140 -1.9668089 -1.7240573 -1.7156211 -0.8009999 -0.7679002 -0.5334007 -0.5311628 -0.5177135 -0.5156325 -0.4778425 -0.4134864 -0.2230026 -0.1728473 0.2734708 0.2771400 0.3158202 0.3176680 0.3207953 0.3372517 0.3384651 0.3528552 0.3746666 0.3761778 0.3819251 0.4253383 0.4291698 0.4807097 0.4944617 0.4971525 0.5019634 0.5213902 0.6353793 0.6407183 0.6618001 0.7068569 0.7973824 0.8205868 0.8305840 0.8315006 0.8460528 0.8494685 0.8514472 0.8547366 0.8581812 0.8590366 0.8683045 0.8710843 0.8795514 0.8855153 0.9142021 0.9155320 0.9319661 0.9384571 0.9601118 0.9601305 1.0073471 1.0364143 1.0867810 1.0945245 1.0969257 1.1388462 1.2016353 1.2220782 1.2398572 1.2616291 1.2895961 1.3224655 1.3503682 1.4140632 1.4410106 1.5107819 1.5716046 1.5739791 1.6464600 1.7022380 1.7688407 1.8237940 1.8250673 1.8367116 1.9417901 1.9487117 1.9605806 1.9788507 1.9820874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3234.330 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1796.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 621.987 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.437 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.33333 0.08333 65 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463570 -3.3463031 -3.3443075 -3.3442514 -3.3374160 -3.3369812 -1.9684849 -1.9683894 -1.9679888 -1.9679320 -1.9678991 -1.9678614 -1.9676441 -1.9676018 -1.9668081 -1.9668026 -1.7240572 -1.7156210 -0.8009987 -0.7679024 -0.5334002 -0.5310915 -0.5177516 -0.5156326 -0.4778759 -0.4135002 -0.2229038 -0.1729164 0.2739134 0.2770198 0.3154798 0.3176328 0.3205380 0.3356798 0.3376696 0.3550274 0.3725080 0.3770241 0.3837465 0.4254057 0.4291013 0.4807226 0.4944584 0.4971410 0.5019420 0.5210856 0.6358557 0.6413614 0.6630981 0.7065388 0.7973119 0.8206897 0.8302967 0.8319197 0.8451244 0.8497917 0.8516353 0.8552029 0.8582228 0.8594144 0.8684075 0.8714971 0.8797746 0.8851099 0.9122081 0.9174553 0.9313605 0.9395464 0.9491539 0.9707448 1.0063162 1.0371557 1.0720989 1.0966474 1.1067388 1.1409489 1.1981803 1.2146863 1.2453012 1.2606812 1.2929390 1.3215388 1.3516810 1.4216111 1.4420515 1.5125162 1.5717114 1.5730916 1.6493872 1.7004121 1.7678896 1.8212363 1.8262420 1.8318980 1.9369377 1.9470380 1.9493662 1.9717125 1.9854589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2156.220 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 688.155 Mflops Seclr4(Backtransform (CPU)) : 0.050 485.149 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.33333 0.16667 66 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463574 -3.3463035 -3.3443074 -3.3442514 -3.3374160 -3.3369811 -1.9684871 -1.9683997 -1.9679813 -1.9679339 -1.9679010 -1.9678606 -1.9676445 -1.9676036 -1.9668023 -1.9667931 -1.7240567 -1.7156216 -0.8010000 -0.7679095 -0.5334004 -0.5308943 -0.5178592 -0.5156327 -0.4779676 -0.4135412 -0.2226324 -0.1731068 0.2750736 0.2768389 0.3146196 0.3175307 0.3190315 0.3311265 0.3388947 0.3583829 0.3684241 0.3794577 0.3868114 0.4255658 0.4289015 0.4807752 0.4944343 0.4970895 0.5019013 0.5202181 0.6371836 0.6433895 0.6664555 0.7055858 0.7968636 0.8209588 0.8292646 0.8323917 0.8430451 0.8509216 0.8518947 0.8554933 0.8583284 0.8598635 0.8681241 0.8721017 0.8797896 0.8837190 0.9099627 0.9175684 0.9317958 0.9387495 0.9413573 0.9799202 1.0032379 1.0398491 1.0558345 1.0956122 1.1138691 1.1473938 1.1902733 1.2055947 1.2487777 1.2580800 1.2997888 1.3241623 1.3551682 1.4342417 1.4488531 1.5192837 1.5663840 1.5781594 1.6559364 1.6953163 1.7660496 1.8113835 1.8155073 1.8322185 1.9247969 1.9306979 1.9439709 1.9565568 1.9841552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1568.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 682.589 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.33333 0.25000 67 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463577 -3.3463036 -3.3443072 -3.3442516 -3.3374160 -3.3369821 -1.9684917 -1.9684027 -1.9679739 -1.9679464 -1.9679036 -1.9678742 -1.9676519 -1.9676217 -1.9668214 -1.9667952 -1.7240560 -1.7156225 -0.8010018 -0.7679180 -0.5334009 -0.5306175 -0.5180157 -0.5156327 -0.4780912 -0.4135977 -0.2222581 -0.1733713 0.2755325 0.2780564 0.3133909 0.3151061 0.3173994 0.3286496 0.3408712 0.3607013 0.3639041 0.3828990 0.3896425 0.4257591 0.4286093 0.4808611 0.4944013 0.4970203 0.5018486 0.5190056 0.6390895 0.6467710 0.6706445 0.7041331 0.7962626 0.8211542 0.8279603 0.8329706 0.8408138 0.8514715 0.8522328 0.8555380 0.8578436 0.8604467 0.8678446 0.8729509 0.8794762 0.8812554 0.9081506 0.9152697 0.9294803 0.9344386 0.9429259 0.9865754 0.9988673 1.0431123 1.0443717 1.0939324 1.1136023 1.1500127 1.1879370 1.1996500 1.2477803 1.2545017 1.3035863 1.3339288 1.3598485 1.4405157 1.4624136 1.5350049 1.5607112 1.5881598 1.6621691 1.6881901 1.7655280 1.7875601 1.7953841 1.8390656 1.9090113 1.9135546 1.9430784 1.9448669 1.9812095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2769.453 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1384.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 553.891 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.33333 0.33333 68 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463578 -3.3463036 -3.3443072 -3.3442517 -3.3374165 -3.3369820 -1.9684937 -1.9684032 -1.9679781 -1.9679566 -1.9679064 -1.9678743 -1.9676516 -1.9676217 -1.9668254 -1.9668100 -1.7240553 -1.7156234 -0.8010044 -0.7679267 -0.5334013 -0.5303295 -0.5181836 -0.5156324 -0.4782136 -0.4136546 -0.2218790 -0.1736404 0.2750925 0.2808329 0.3090106 0.3128965 0.3172760 0.3280899 0.3435213 0.3593388 0.3619535 0.3862860 0.3918608 0.4259253 0.4282958 0.4809661 0.4943693 0.4969538 0.5018048 0.5177623 0.6411284 0.6508705 0.6743876 0.7025404 0.7955487 0.8213230 0.8268449 0.8335752 0.8392787 0.8518858 0.8526158 0.8552406 0.8569937 0.8608195 0.8674295 0.8746716 0.8785010 0.8797578 0.9071527 0.9121855 0.9220534 0.9380925 0.9439433 0.9905519 0.9945254 1.0344381 1.0499939 1.0919708 1.1108966 1.1435611 1.1882234 1.2034073 1.2458399 1.2508749 1.3043770 1.3432059 1.3644396 1.4476007 1.4704789 1.5563190 1.5597939 1.6036368 1.6654489 1.6825624 1.7557795 1.7664109 1.7682276 1.8482507 1.8928380 1.9017149 1.9402135 1.9462550 1.9791115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1686.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1076.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.660 238.409 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.310 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 6.8 K= 0.00000 0.33333 0.41667 69 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463580 -3.3463042 -3.3443077 -3.3442519 -3.3374158 -3.3369837 -1.9684968 -1.9684169 -1.9679837 -1.9679534 -1.9679310 -1.9678693 -1.9676612 -1.9676230 -1.9668231 -1.9668027 -1.7240548 -1.7156241 -0.8010053 -0.7679345 -0.5334019 -0.5301109 -0.5183145 -0.5156332 -0.4783032 -0.4136979 -0.2215986 -0.1738405 0.2746894 0.2838180 0.3039820 0.3122163 0.3171906 0.3281153 0.3467263 0.3549480 0.3625304 0.3886881 0.3932765 0.4260240 0.4280447 0.4810528 0.4943421 0.4969066 0.5017722 0.5168408 0.6427189 0.6543834 0.6767846 0.7012441 0.7949432 0.8212211 0.8264717 0.8339241 0.8382558 0.8524410 0.8534392 0.8547066 0.8558012 0.8608543 0.8669926 0.8759462 0.8760614 0.8801864 0.9067910 0.9099053 0.9168852 0.9411387 0.9441818 0.9915873 0.9924427 1.0293314 1.0549161 1.0901078 1.1085052 1.1366196 1.1853458 1.2128750 1.2446547 1.2481775 1.3035084 1.3478967 1.3677402 1.4563755 1.4721364 1.5537505 1.5841513 1.6226899 1.6659819 1.6850654 1.7224202 1.7340935 1.7728169 1.8578256 1.8799865 1.8934585 1.9398701 1.9531423 1.9799300 1.9878768 1.9952397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1264.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 507.654 Mflops Seclr4(Backtransform (CPU)) : 0.050 513.112 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.4, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.33333 0.50000 70 MATRIX SIZE 1008 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3463582 -3.3463043 -3.3443079 -3.3442523 -3.3374163 -3.3369837 -1.9684975 -1.9684199 -1.9679778 -1.9679652 -1.9679334 -1.9678807 -1.9676634 -1.9676254 -1.9668291 -1.9667988 -1.7240547 -1.7156243 -0.8010059 -0.7679371 -0.5334020 -0.5300297 -0.5183646 -0.5156335 -0.4783358 -0.4137136 -0.2214955 -0.1739145 0.2745367 0.2853284 0.3017319 0.3119906 0.3171573 0.3281689 0.3495798 0.3516935 0.3626971 0.3895468 0.3937597 0.4260557 0.4279494 0.4810889 0.4943323 0.4968837 0.5017635 0.5164968 0.6433208 0.6558045 0.6775736 0.7007422 0.7947229 0.8210917 0.8264584 0.8341056 0.8378816 0.8528062 0.8540622 0.8544060 0.8544083 0.8608680 0.8669862 0.8750640 0.8761877 0.8802958 0.9067511 0.9089098 0.9150401 0.9425208 0.9439890 0.9906364 0.9929770 1.0276060 1.0569460 1.0892469 1.1076276 1.1339164 1.1841137 1.2169962 1.2443304 1.2471690 1.3027792 1.3491148 1.3689415 1.4614183 1.4710789 1.5529151 1.5940798 1.6351790 1.6657554 1.6965186 1.7039343 1.7113883 1.7752383 1.8628251 1.8747903 1.8893909 1.9402674 1.9589063 1.9782461 1.9833164 1.9878079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1073.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.610 234.830 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 6.8 K= 0.00000 0.37037 0.00000 71 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3461493 -3.3460883 -3.3445264 -3.3444640 -3.3373717 -3.3370246 -1.9684878 -1.9683751 -1.9679907 -1.9679564 -1.9678913 -1.9678905 -1.9676288 -1.9676127 -1.9668051 -1.9668051 -1.7228144 -1.7161213 -0.8010299 -0.7758289 -0.5312088 -0.5306712 -0.5181366 -0.5171082 -0.4698054 -0.4178420 -0.2154331 -0.1747388 0.2702015 0.2736531 0.3194749 0.3203786 0.3230738 0.3366761 0.3433111 0.3596958 0.3708812 0.3776663 0.3783189 0.4238419 0.4359470 0.4779051 0.4886442 0.4895253 0.5000552 0.5165982 0.6404724 0.6428776 0.6580051 0.6984402 0.7995649 0.8199378 0.8277470 0.8296112 0.8470026 0.8499311 0.8528193 0.8568658 0.8594095 0.8594270 0.8666667 0.8716745 0.8794702 0.8858294 0.9087776 0.9146275 0.9292263 0.9327345 0.9588285 0.9636506 1.0191678 1.0320954 1.0849478 1.0932414 1.1019963 1.1592308 1.1874288 1.2152212 1.2400630 1.2700703 1.3222143 1.3323756 1.3383199 1.3991593 1.4298016 1.5350374 1.5741063 1.5898069 1.6616954 1.7005782 1.7832250 1.7929751 1.8360632 1.8515312 1.9432335 1.9483631 1.9628601 1.9678891 1.9681670 1.9963544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3626.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1631.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 624.655 Mflops Seclr4(Backtransform (CPU)) : 0.050 488.094 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.37037 0.08333 72 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461492 -3.3460887 -3.3445262 -3.3444631 -3.3373700 -3.3370253 -1.9684769 -1.9683853 -1.9679973 -1.9679455 -1.9679097 -1.9678661 -1.9676300 -1.9676081 -1.9668038 -1.9667988 -1.7228144 -1.7161212 -0.8010297 -0.7758326 -0.5312082 -0.5306044 -0.5181517 -0.5171086 -0.4698528 -0.4178698 -0.2153234 -0.1747989 0.2702217 0.2736872 0.3192220 0.3203696 0.3226493 0.3370153 0.3416276 0.3609862 0.3691223 0.3791163 0.3793546 0.4238241 0.4358793 0.4779372 0.4886405 0.4895053 0.5000185 0.5162699 0.6412441 0.6433819 0.6591644 0.6982846 0.7992976 0.8201382 0.8280144 0.8293317 0.8461409 0.8501177 0.8530146 0.8568722 0.8594207 0.8598935 0.8665875 0.8720812 0.8797631 0.8855037 0.9080062 0.9138997 0.9302102 0.9337266 0.9512772 0.9700742 1.0173159 1.0332093 1.0794001 1.0851224 1.1126951 1.1618469 1.1855175 1.2101712 1.2417573 1.2694371 1.3249853 1.3318008 1.3395215 1.4079329 1.4313999 1.5355097 1.5752123 1.5870181 1.6633598 1.6981710 1.7826633 1.7914368 1.8298374 1.8531823 1.9390834 1.9422452 1.9600198 1.9642646 1.9659356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 986.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.700 276.934 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 5.8 K= 0.00000 0.37037 0.16667 73 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461496 -3.3460887 -3.3445257 -3.3444628 -3.3373698 -3.3370256 -1.9684797 -1.9683905 -1.9679987 -1.9679546 -1.9679040 -1.9678634 -1.9676286 -1.9676044 -1.9668037 -1.9667981 -1.7228139 -1.7161217 -0.8010325 -0.7758403 -0.5312083 -0.5304200 -0.5181952 -0.5171085 -0.4699803 -0.4179498 -0.2150218 -0.1749647 0.2701960 0.2738825 0.3185558 0.3203391 0.3211711 0.3380116 0.3385390 0.3632427 0.3656894 0.3816333 0.3821897 0.4237635 0.4356934 0.4780363 0.4886169 0.4894339 0.4999272 0.5153614 0.6434843 0.6447870 0.6622789 0.6977846 0.7987674 0.8205593 0.8280418 0.8287586 0.8440700 0.8509832 0.8530145 0.8568739 0.8594016 0.8604324 0.8664346 0.8727452 0.8797462 0.8845636 0.9055381 0.9122399 0.9332316 0.9359041 0.9418848 0.9761286 1.0125322 1.0370081 1.0626893 1.0852890 1.1197161 1.1652464 1.1835485 1.2033924 1.2410030 1.2677156 1.3290536 1.3366577 1.3427806 1.4257307 1.4380833 1.5379260 1.5792805 1.5803654 1.6659918 1.6914777 1.7828202 1.7858910 1.8124704 1.8572412 1.9232879 1.9341953 1.9536654 1.9541212 1.9651613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3615.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1394.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.460 376.182 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.37037 0.25000 74 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461497 -3.3460885 -3.3445257 -3.3444628 -3.3373698 -3.3370262 -1.9684783 -1.9683871 -1.9679905 -1.9679570 -1.9678955 -1.9678745 -1.9676272 -1.9676056 -1.9668116 -1.9667888 -1.7228135 -1.7161223 -0.8010365 -0.7758481 -0.5312079 -0.5301627 -0.5182603 -0.5171081 -0.4701533 -0.4180591 -0.2146050 -0.1751965 0.2700045 0.2743819 0.3176588 0.3185506 0.3203007 0.3362871 0.3395971 0.3618814 0.3650000 0.3839661 0.3859644 0.4236462 0.4354281 0.4781846 0.4885854 0.4893380 0.4998082 0.5141170 0.6468021 0.6468509 0.6664423 0.6969665 0.7980182 0.8212741 0.8271274 0.8291615 0.8419590 0.8513881 0.8533716 0.8566774 0.8592237 0.8609660 0.8659823 0.8738503 0.8798777 0.8828977 0.9026697 0.9105216 0.9334575 0.9373864 0.9382922 0.9794983 1.0062773 1.0428737 1.0486125 1.0852651 1.1201681 1.1584816 1.1882968 1.2043293 1.2369349 1.2653369 1.3295769 1.3472099 1.3489813 1.4370122 1.4549668 1.5454892 1.5729927 1.5876604 1.6660044 1.6825155 1.7741303 1.7864936 1.7867581 1.8617017 1.9026633 1.9302047 1.9389952 1.9506814 1.9686726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2352.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1335.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 542.139 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.7, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.37037 0.33333 75 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461497 -3.3460888 -3.3445256 -3.3444634 -3.3373701 -3.3370261 -1.9684791 -1.9683901 -1.9679833 -1.9679582 -1.9679090 -1.9678752 -1.9676322 -1.9676088 -1.9668134 -1.9667984 -1.7228129 -1.7161231 -0.8010408 -0.7758570 -0.5312082 -0.5298978 -0.5183329 -0.5171090 -0.4703266 -0.4181683 -0.2141821 -0.1754343 0.2696912 0.2751121 0.3152516 0.3169998 0.3202631 0.3352420 0.3416254 0.3581515 0.3661002 0.3857794 0.3895533 0.4234806 0.4351494 0.4783514 0.4885539 0.4892406 0.4997008 0.5128667 0.6489611 0.6505623 0.6705286 0.6959644 0.7971198 0.8219373 0.8260443 0.8297237 0.8401175 0.8514666 0.8538480 0.8561392 0.8586619 0.8611354 0.8652861 0.8751889 0.8800187 0.8806767 0.9001931 0.9093016 0.9265765 0.9400019 0.9415977 0.9807237 1.0004160 1.0378335 1.0493644 1.0849556 1.1174866 1.1483693 1.1900003 1.2141092 1.2334460 1.2629094 1.3296317 1.3516222 1.3587144 1.4467846 1.4691120 1.5607045 1.5669557 1.6004754 1.6628367 1.6757517 1.7518280 1.7585703 1.7940335 1.8612238 1.8907469 1.9235137 1.9324685 1.9485423 1.9765228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.120 2719.852 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1461.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.020 216.865 Mflops Seclr4(Backtransform (CPU)) : 0.070 348.639 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 6.9 K= 0.00000 0.37037 0.41667 76 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461498 -3.3460891 -3.3445248 -3.3444630 -3.3373693 -3.3370269 -1.9684825 -1.9683853 -1.9679650 -1.9679538 -1.9679148 -1.9678647 -1.9676271 -1.9675966 -1.9668116 -1.9667877 -1.7228124 -1.7161236 -0.8010435 -0.7758633 -0.5312080 -0.5296985 -0.5183905 -0.5171085 -0.4704531 -0.4182482 -0.2138687 -0.1756122 0.2694152 0.2757786 0.3127762 0.3164342 0.3202416 0.3348957 0.3437376 0.3549810 0.3666908 0.3869305 0.3920658 0.4233294 0.4349422 0.4784839 0.4885353 0.4891757 0.4996250 0.5119547 0.6506528 0.6535210 0.6734697 0.6951344 0.7965045 0.8225241 0.8251131 0.8303539 0.8389933 0.8518148 0.8543373 0.8558286 0.8580925 0.8612736 0.8649690 0.8764908 0.8786523 0.8811180 0.8988607 0.9087205 0.9220922 0.9412997 0.9445738 0.9809998 0.9967172 1.0310549 1.0546057 1.0843852 1.1146985 1.1409116 1.1903637 1.2205793 1.2343325 1.2611188 1.3291769 1.3548691 1.3631699 1.4566742 1.4750505 1.5632430 1.5769710 1.6167727 1.6590874 1.6769500 1.7225430 1.7335265 1.8022534 1.8555834 1.8908094 1.9109515 1.9368497 1.9490184 1.9882375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.050 6586.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1453.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 448.094 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.37037 0.50000 77 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3461498 -3.3460891 -3.3445252 -3.3444633 -3.3373694 -3.3370270 -1.9684818 -1.9683875 -1.9679646 -1.9679621 -1.9679222 -1.9678719 -1.9676296 -1.9675998 -1.9668099 -1.9667824 -1.7228123 -1.7161238 -0.8010443 -0.7758662 -0.5312082 -0.5296254 -0.5184134 -0.5171091 -0.4705004 -0.4182779 -0.2137534 -0.1756783 0.2693078 0.2760514 0.3118397 0.3162371 0.3202327 0.3348244 0.3448349 0.3535207 0.3668757 0.3873247 0.3929658 0.4232651 0.4348633 0.4785345 0.4885257 0.4891488 0.4995970 0.5116169 0.6512957 0.6546630 0.6745399 0.6947868 0.7962599 0.8226756 0.8248692 0.8305469 0.8384580 0.8519790 0.8546617 0.8557501 0.8576034 0.8612491 0.8649249 0.8767829 0.8777386 0.8809399 0.8982462 0.9084283 0.9204457 0.9417570 0.9456866 0.9809484 0.9955414 1.0285483 1.0566756 1.0840260 1.1135654 1.1382271 1.1905078 1.2214208 1.2364974 1.2604452 1.3288280 1.3560524 1.3642099 1.4614347 1.4759906 1.5620154 1.5831174 1.6277800 1.6574460 1.6804590 1.7127985 1.7150066 1.8059908 1.8529231 1.8921919 1.9058468 1.9388140 1.9503610 1.9995196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2579.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1547.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 384.341 Mflops Seclr4(Backtransform (CPU)) : 0.760 33.026 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 5.0 K= 0.00000 0.40741 0.00000 78 MATRIX SIZE 1002 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3459301 -3.3458629 -3.3447548 -3.3446870 -3.3373234 -3.3370714 -1.9684765 -1.9683871 -1.9680015 -1.9679858 -1.9678975 -1.9678894 -1.9676273 -1.9676162 -1.9668060 -1.9668023 -1.7215959 -1.7167434 -0.8003855 -0.7826948 -0.5294393 -0.5289839 -0.5193224 -0.5187588 -0.4616202 -0.4234584 -0.2077016 -0.1776661 0.2666476 0.2697316 0.3224903 0.3232072 0.3247217 0.3355813 0.3497563 0.3682615 0.3686196 0.3738966 0.3796881 0.4200323 0.4431138 0.4755578 0.4817656 0.4833777 0.4992933 0.5117386 0.6419002 0.6503749 0.6547583 0.6900274 0.8016383 0.8173460 0.8252795 0.8284019 0.8479959 0.8500348 0.8537734 0.8586707 0.8599484 0.8610811 0.8651427 0.8724018 0.8787628 0.8857555 0.9034623 0.9060264 0.9288470 0.9333337 0.9585188 0.9648519 1.0315945 1.0319246 1.0727536 1.0916775 1.1100343 1.1692321 1.1859033 1.2156743 1.2380149 1.2788035 1.3270213 1.3348646 1.3433564 1.3772273 1.4488528 1.5574173 1.5765950 1.6069053 1.6684116 1.6803876 1.7664230 1.8011963 1.8457122 1.8730293 1.8968673 1.9407310 1.9537936 1.9604158 1.9882979 1.9916246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1135.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 390.919 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.40741 0.08333 79 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459299 -3.3458633 -3.3447544 -3.3446860 -3.3373215 -3.3370723 -1.9684661 -1.9683972 -1.9680035 -1.9679684 -1.9679031 -1.9678751 -1.9676266 -1.9676118 -1.9668033 -1.9668006 -1.7215959 -1.7167434 -0.8003856 -0.7826978 -0.5293787 -0.5289831 -0.5193183 -0.5187592 -0.4616749 -0.4234961 -0.2075962 -0.1777036 0.2664163 0.2696971 0.3222720 0.3232119 0.3243421 0.3358275 0.3491745 0.3669598 0.3689561 0.3749500 0.3808963 0.4199273 0.4430490 0.4756001 0.4817368 0.4833774 0.4992400 0.5114484 0.6426689 0.6508801 0.6557659 0.6900307 0.8014273 0.8176657 0.8255182 0.8281307 0.8473175 0.8502411 0.8542415 0.8582695 0.8604767 0.8612006 0.8652250 0.8728806 0.8790876 0.8856457 0.9020509 0.9063315 0.9300581 0.9340402 0.9532714 0.9681839 1.0294416 1.0331629 1.0734169 1.0812855 1.1169693 1.1702003 1.1857486 1.2126657 1.2379861 1.2785021 1.3280649 1.3345010 1.3443403 1.3888494 1.4499468 1.5571467 1.5778876 1.6036857 1.6681649 1.6787688 1.7635982 1.8020957 1.8365591 1.8740370 1.8989307 1.9364438 1.9491566 1.9652737 1.9854959 1.9941486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6527.644 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1506.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 725.294 Mflops Seclr4(Backtransform (CPU)) : 0.050 488.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.40741 0.16667 80 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459299 -3.3458629 -3.3447541 -3.3446859 -3.3373216 -3.3370725 -1.9684629 -1.9683959 -1.9680006 -1.9679652 -1.9678990 -1.9678763 -1.9676248 -1.9675956 -1.9668011 -1.9667958 -1.7215956 -1.7167437 -0.8003894 -0.7827037 -0.5292127 -0.5289821 -0.5193088 -0.5187590 -0.4618234 -0.4236030 -0.2073066 -0.1778084 0.2658366 0.2695375 0.3216723 0.3232240 0.3233046 0.3365362 0.3479557 0.3643749 0.3697026 0.3768187 0.3840078 0.4196145 0.4428771 0.4757260 0.4816480 0.4833649 0.4991024 0.5106420 0.6448375 0.6522634 0.6585093 0.6899868 0.8010335 0.8183918 0.8257989 0.8275136 0.8453915 0.8505925 0.8544078 0.8580703 0.8611902 0.8613047 0.8649662 0.8736162 0.8796538 0.8854316 0.8985698 0.9064054 0.9332419 0.9358898 0.9452323 0.9708699 1.0229871 1.0378600 1.0650331 1.0748462 1.1230995 1.1673598 1.1880751 1.2111918 1.2351955 1.2776846 1.3309421 1.3330001 1.3537564 1.4125410 1.4532797 1.5572445 1.5823634 1.5959116 1.6658990 1.6740127 1.7556614 1.8063093 1.8153873 1.8751715 1.8955934 1.9303155 1.9406663 1.9732491 1.9820040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.210 304.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 489.319 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 6.0 K= 0.00000 0.40741 0.25000 81 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459299 -3.3458630 -3.3447535 -3.3446862 -3.3373214 -3.3370728 -1.9684634 -1.9683935 -1.9679913 -1.9679618 -1.9678961 -1.9678743 -1.9676252 -1.9675935 -1.9668064 -1.9667843 -1.7215953 -1.7167442 -0.8003956 -0.7827129 -0.5289823 -0.5289818 -0.5192990 -0.5187598 -0.4620273 -0.4237494 -0.2069063 -0.1779564 0.2651469 0.2691977 0.3208219 0.3219485 0.3232317 0.3376154 0.3468865 0.3615484 0.3705007 0.3785559 0.3879251 0.4191213 0.4426309 0.4759110 0.4815227 0.4833494 0.4989204 0.5095474 0.6479305 0.6542558 0.6622742 0.6898221 0.8005884 0.8195310 0.8262252 0.8264342 0.8434031 0.8507567 0.8545934 0.8575323 0.8613576 0.8618421 0.8640305 0.8746427 0.8800133 0.8848735 0.8948319 0.9060203 0.9367222 0.9376611 0.9389784 0.9712067 1.0147946 1.0444905 1.0499009 1.0765124 1.1237022 1.1584941 1.1909559 1.2192775 1.2300729 1.2765652 1.3335633 1.3348826 1.3661193 1.4371689 1.4590486 1.5610229 1.5869337 1.5904909 1.6601997 1.6671143 1.7441216 1.7881462 1.8150186 1.8647262 1.8880969 1.9302457 1.9375451 1.9638770 1.9941046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 1.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2310.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 990.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 355.421 Mflops Seclr4(Backtransform (CPU)) : 0.080 300.156 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.40741 0.33333 82 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459292 -3.3458628 -3.3447537 -3.3446864 -3.3373219 -3.3370723 -1.9684637 -1.9683844 -1.9679761 -1.9679668 -1.9678921 -1.9678773 -1.9676174 -1.9675971 -1.9668062 -1.9667915 -1.7215949 -1.7167447 -0.8004011 -0.7827217 -0.5289824 -0.5287459 -0.5192933 -0.5187595 -0.4622314 -0.4238957 -0.2065000 -0.1781104 0.2645564 0.2687341 0.3198703 0.3207637 0.3232447 0.3388732 0.3462433 0.3589394 0.3711689 0.3798969 0.3915906 0.4185320 0.4423814 0.4761097 0.4814018 0.4833309 0.4987489 0.5084554 0.6512006 0.6563862 0.6660944 0.6895176 0.8001902 0.8206710 0.8251840 0.8269112 0.8416285 0.8505197 0.8548849 0.8572879 0.8614722 0.8617450 0.8633083 0.8759510 0.8804083 0.8835485 0.8919832 0.9057722 0.9315124 0.9391818 0.9429018 0.9702704 1.0073839 1.0377075 1.0511936 1.0778546 1.1208665 1.1489011 1.1938508 1.2224254 1.2340196 1.2754344 1.3351071 1.3388940 1.3752160 1.4567082 1.4663817 1.5716352 1.5793393 1.6017596 1.6527134 1.6616199 1.7298890 1.7580448 1.8267107 1.8406911 1.8870227 1.9354908 1.9395775 1.9510215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6468.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1644.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 473.895 Mflops Seclr4(Backtransform (CPU)) : 0.390 61.570 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.40741 0.41667 83 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459293 -3.3458633 -3.3447534 -3.3446861 -3.3373210 -3.3370729 -1.9684657 -1.9683843 -1.9679752 -1.9679590 -1.9679027 -1.9678668 -1.9676206 -1.9675992 -1.9668035 -1.9667770 -1.7215945 -1.7167451 -0.8004053 -0.7827281 -0.5289827 -0.5285703 -0.5192918 -0.5187596 -0.4623810 -0.4240036 -0.2061986 -0.1782269 0.2641840 0.2683160 0.3190897 0.3200328 0.3232527 0.3399702 0.3459512 0.3569963 0.3716038 0.3807413 0.3941848 0.4180140 0.4421956 0.4762625 0.4813142 0.4833170 0.4986307 0.5076603 0.6536864 0.6580489 0.6689346 0.6891626 0.8000293 0.8216380 0.8241734 0.8274057 0.8405869 0.8506337 0.8551069 0.8570609 0.8613075 0.8613403 0.8630832 0.8769359 0.8805230 0.8817421 0.8906883 0.9055041 0.9275913 0.9406619 0.9459538 0.9692734 1.0027260 1.0294532 1.0562697 1.0785609 1.1176228 1.1420981 1.1972587 1.2175643 1.2445242 1.2746046 1.3363249 1.3418707 1.3791514 1.4691659 1.4721863 1.5744537 1.5845969 1.6143354 1.6464836 1.6626762 1.7130826 1.7310151 1.8209610 1.8374081 1.8859619 1.9400894 1.9422242 1.9443410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2487.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 924.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 348.715 Mflops Seclr4(Backtransform (CPU)) : 0.040 600.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 4.9 K= 0.00000 0.40741 0.50000 84 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3459296 -3.3458636 -3.3447530 -3.3446862 -3.3373205 -3.3370735 -1.9684648 -1.9683897 -1.9679697 -1.9679488 -1.9679142 -1.9678738 -1.9676175 -1.9675991 -1.9668030 -1.9667800 -1.7215944 -1.7167452 -0.8004059 -0.7827308 -0.5289828 -0.5285055 -0.5192925 -0.5187597 -0.4624349 -0.4240435 -0.2060876 -0.1782705 0.2640612 0.2681458 0.3187986 0.3197892 0.3232553 0.3404261 0.3458746 0.3562519 0.3717528 0.3810282 0.3951277 0.4177994 0.4421273 0.4763216 0.4812794 0.4833113 0.4985882 0.5073654 0.6546295 0.6586861 0.6699886 0.6890132 0.7999743 0.8221334 0.8236541 0.8275871 0.8397640 0.8506017 0.8553303 0.8570185 0.8609438 0.8612515 0.8631251 0.8772733 0.8807534 0.8809791 0.8902679 0.9054723 0.9260401 0.9411585 0.9471393 0.9688231 1.0012473 1.0264342 1.0581893 1.0786140 1.1162784 1.1396826 1.1991232 1.2151801 1.2486715 1.2742961 1.3367383 1.3429667 1.3799420 1.4734486 1.4744258 1.5727955 1.5893891 1.6226607 1.6441128 1.6657474 1.7038582 1.7182605 1.8136888 1.8419275 1.8853853 1.9353822 1.9446020 1.9477652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2058.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 723.845 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.44444 0.00000 85 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3457001 -3.3456298 -3.3449883 -3.3449180 -3.3372735 -3.3371206 -1.9684570 -1.9683643 -1.9680031 -1.9679851 -1.9679078 -1.9678981 -1.9676173 -1.9675868 -1.9668152 -1.9667944 -1.7204314 -1.7174908 -0.7989164 -0.7884294 -0.5276430 -0.5267679 -0.5210941 -0.5205716 -0.4533930 -0.4300714 -0.2001571 -0.1817274 0.2640504 0.2662298 0.3247042 0.3258541 0.3260943 0.3338709 0.3569163 0.3670065 0.3707681 0.3726868 0.3849831 0.4137729 0.4505824 0.4739289 0.4742299 0.4790503 0.4996906 0.5073495 0.6441923 0.6519478 0.6579535 0.6817396 0.8039118 0.8136377 0.8245900 0.8272125 0.8488257 0.8494592 0.8553914 0.8603078 0.8610267 0.8613719 0.8676956 0.8736220 0.8782152 0.8842992 0.8984738 0.8995975 0.9307354 0.9337613 0.9592431 0.9641836 1.0347618 1.0454359 1.0610822 1.0837684 1.1190652 1.1551246 1.2083100 1.2252205 1.2336918 1.2877340 1.3151147 1.3164363 1.3539842 1.3711704 1.4864880 1.5710005 1.5809215 1.6243590 1.6449092 1.6656099 1.7574088 1.8256670 1.8462265 1.8599067 1.8857549 1.9246038 1.9462267 1.9548994 1.9941057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.140 2324.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1549.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.960 262.417 Mflops Seclr4(Backtransform (CPU)) : 0.040 608.890 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 5.8 K= 0.00000 0.44444 0.08333 86 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457006 -3.3456296 -3.3449886 -3.3449171 -3.3372719 -3.3371210 -1.9684436 -1.9683904 -1.9680013 -1.9679862 -1.9678967 -1.9678763 -1.9676180 -1.9675839 -1.9667959 -1.9667919 -1.7204314 -1.7174908 -0.7989164 -0.7884325 -0.5275907 -0.5267667 -0.5210733 -0.5205720 -0.4534509 -0.4301178 -0.2000689 -0.1817340 0.2637192 0.2660506 0.3244995 0.3255661 0.3261123 0.3340198 0.3570713 0.3662064 0.3713992 0.3730532 0.3856215 0.4135960 0.4505260 0.4738923 0.4742692 0.4790571 0.4996108 0.5071189 0.6449205 0.6528134 0.6584165 0.6818949 0.8038013 0.8140002 0.8247841 0.8270400 0.8484397 0.8501285 0.8555575 0.8597967 0.8612366 0.8616156 0.8675418 0.8738691 0.8783899 0.8840724 0.8966063 0.9006687 0.9316447 0.9344224 0.9556286 0.9652191 1.0367730 1.0421678 1.0622338 1.0766581 1.1227772 1.1556996 1.2061130 1.2252718 1.2331737 1.2877646 1.3145601 1.3172872 1.3569507 1.3818780 1.4869778 1.5702670 1.5825620 1.6209089 1.6445734 1.6636636 1.7528042 1.8283281 1.8315757 1.8664943 1.8853108 1.9303055 1.9450564 1.9517198 1.9886767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1403.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 497.900 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.44444 0.16667 87 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457006 -3.3456299 -3.3449888 -3.3449177 -3.3372718 -3.3371212 -1.9684476 -1.9683965 -1.9679986 -1.9679736 -1.9679005 -1.9678852 -1.9676191 -1.9675986 -1.9667977 -1.9667962 -1.7204312 -1.7174910 -0.7989221 -0.7884395 -0.5274470 -0.5267674 -0.5210209 -0.5205728 -0.4536080 -0.4302463 -0.1998268 -0.1817533 0.2628835 0.2654876 0.3239508 0.3248496 0.3261434 0.3344374 0.3575067 0.3645894 0.3725249 0.3739003 0.3874403 0.4130740 0.4503560 0.4737784 0.4743951 0.4790676 0.4994046 0.5064806 0.6469280 0.6551686 0.6596891 0.6822570 0.8037590 0.8148264 0.8248766 0.8263999 0.8468254 0.8500486 0.8560418 0.8590262 0.8613577 0.8613666 0.8670350 0.8746921 0.8787349 0.8841126 0.8936238 0.9009503 0.9341519 0.9363710 0.9490692 0.9648624 1.0339796 1.0417691 1.0620954 1.0648847 1.1271421 1.1551045 1.2014305 1.2270503 1.2328167 1.2878279 1.3148897 1.3195950 1.3677798 1.4040348 1.4887888 1.5697193 1.5871915 1.6123041 1.6434972 1.6575840 1.7404648 1.8078965 1.8364203 1.8685088 1.8775815 1.9408405 1.9445525 1.9497669 1.9889150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3283.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1262.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 410.448 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.44444 0.25000 88 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457003 -3.3456297 -3.3449891 -3.3449180 -3.3372724 -3.3371212 -1.9684479 -1.9683958 -1.9679893 -1.9679784 -1.9678977 -1.9678850 -1.9676142 -1.9676007 -1.9668088 -1.9667903 -1.7204311 -1.7174915 -0.7989294 -0.7884482 -0.5272485 -0.5267677 -0.5209509 -0.5205728 -0.4538239 -0.4304213 -0.1994926 -0.1817834 0.2618672 0.2645867 0.3232327 0.3240194 0.3261886 0.3350410 0.3581301 0.3628523 0.3735609 0.3747856 0.3900937 0.4122604 0.4501306 0.4736278 0.4745749 0.4790839 0.4991257 0.5056136 0.6497474 0.6584271 0.6615015 0.6827170 0.8038980 0.8161974 0.8250328 0.8256189 0.8451296 0.8496674 0.8558522 0.8586882 0.8610207 0.8612950 0.8662070 0.8756220 0.8791684 0.8843013 0.8900950 0.9009404 0.9372114 0.9394944 0.9425237 0.9627902 1.0238965 1.0470928 1.0483188 1.0681637 1.1272425 1.1505559 1.1991120 1.2242459 1.2410336 1.2879497 1.3176485 1.3228442 1.3811884 1.4272879 1.4928894 1.5728271 1.5952284 1.6021229 1.6418267 1.6484393 1.7238692 1.7813195 1.8490445 1.8546428 1.8663132 1.9399560 1.9512875 1.9598930 1.9967047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2687.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1272.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 444.764 Mflops Seclr4(Backtransform (CPU)) : 0.210 114.114 Mflops TIME HAMILT (CPU) = 1.7, HNS = 2.2, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.44444 0.33333 89 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457002 -3.3456297 -3.3449887 -3.3449176 -3.3372718 -3.3371209 -1.9684476 -1.9683954 -1.9679790 -1.9679683 -1.9678883 -1.9678760 -1.9676131 -1.9675973 -1.9667915 -1.9667806 -1.7204308 -1.7174917 -0.7989355 -0.7884568 -0.5270461 -0.5267676 -0.5208821 -0.5205727 -0.4540394 -0.4305965 -0.1991541 -0.1818175 0.2609758 0.2635552 0.3226181 0.3232777 0.3262338 0.3356908 0.3587610 0.3613213 0.3743519 0.3754716 0.3929419 0.4112619 0.4499075 0.4734788 0.4747680 0.4791007 0.4988600 0.5047577 0.6526615 0.6617617 0.6634270 0.6831052 0.8043723 0.8176332 0.8245785 0.8255152 0.8436533 0.8493566 0.8560914 0.8583872 0.8611254 0.8611537 0.8657565 0.8767530 0.8797316 0.8840051 0.8872193 0.9009067 0.9371407 0.9399125 0.9431880 0.9602813 1.0148705 1.0345314 1.0546485 1.0710868 1.1241131 1.1438549 1.2005332 1.2197301 1.2529305 1.2881138 1.3216779 1.3262005 1.3909497 1.4447528 1.4999804 1.5831385 1.5931606 1.6061076 1.6388166 1.6408630 1.7064773 1.7528670 1.8280279 1.8587339 1.8634231 1.9437321 1.9550805 1.9644301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3571.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1785.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 649.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 478.311 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.44444 0.41667 90 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457000 -3.3456299 -3.3449883 -3.3449176 -3.3372716 -3.3371208 -1.9684474 -1.9683957 -1.9679701 -1.9679520 -1.9678943 -1.9678860 -1.9676089 -1.9675975 -1.9667928 -1.9667784 -1.7204306 -1.7174920 -0.7989401 -0.7884630 -0.5268969 -0.5267679 -0.5208336 -0.5205727 -0.4541969 -0.4307254 -0.1989034 -0.1818454 0.2604100 0.2627106 0.3223078 0.3226984 0.3262660 0.3362007 0.3592167 0.3602564 0.3748401 0.3758927 0.3952043 0.4103329 0.4497416 0.4733680 0.4749163 0.4791127 0.4986727 0.5041292 0.6548449 0.6642536 0.6649167 0.6833060 0.8047382 0.8188827 0.8237494 0.8257391 0.8423472 0.8488374 0.8562210 0.8581492 0.8609080 0.8610270 0.8654627 0.8775153 0.8801516 0.8828118 0.8860636 0.9007711 0.9335407 0.9417259 0.9461196 0.9583039 1.0089680 1.0257480 1.0591733 1.0728643 1.1205987 1.1384704 1.2040125 1.2152104 1.2627437 1.2882565 1.3250668 1.3287201 1.3952259 1.4538684 1.5075090 1.5871928 1.5986606 1.6158238 1.6316245 1.6441248 1.6909470 1.7261323 1.8056086 1.8525437 1.8755235 1.9482806 1.9594701 1.9606986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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 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) : 1.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2310.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 960.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.980 259.786 Mflops Seclr4(Backtransform (CPU)) : 0.040 600.311 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 6.2 K= 0.00000 0.44444 0.50000 91 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3457004 -3.3456304 -3.3449880 -3.3449175 -3.3372707 -3.3371220 -1.9684485 -1.9683964 -1.9679770 -1.9679513 -1.9679137 -1.9678748 -1.9676134 -1.9675994 -1.9667954 -1.9667807 -1.7204306 -1.7174920 -0.7989420 -0.7884656 -0.5268417 -0.5267680 -0.5208161 -0.5205729 -0.4542550 -0.4307724 -0.1988110 -0.1818560 0.2602249 0.2623782 0.3223412 0.3223564 0.3262779 0.3363953 0.3593808 0.3598696 0.3750050 0.3760330 0.3960895 0.4099258 0.4496794 0.4733280 0.4749704 0.4791161 0.4986030 0.5038979 0.6556536 0.6651745 0.6654811 0.6833480 0.8049451 0.8193128 0.8233387 0.8257842 0.8416570 0.8488950 0.8561627 0.8581150 0.8608091 0.8608346 0.8652036 0.8778265 0.8800338 0.8820189 0.8858722 0.9007165 0.9322092 0.9423670 0.9471431 0.9576283 1.0070434 1.0224950 1.0608949 1.0734000 1.1191300 1.1364667 1.2066457 1.2123566 1.2665528 1.2883206 1.3263680 1.3296432 1.3961114 1.4564371 1.5107269 1.5851175 1.6067107 1.6202879 1.6289424 1.6482447 1.6835878 1.7129834 1.7967062 1.8502445 1.8804748 1.9501639 1.9580933 1.9614113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2728.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1383.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 402.916 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.48148 0.00000 92 MATRIX SIZE 994 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3454656 -3.3453914 -3.3452268 -3.3451536 -3.3372220 -3.3371704 -1.9684308 -1.9683967 -1.9680031 -1.9679902 -1.9678915 -1.9678839 -1.9676083 -1.9676070 -1.9668183 -1.9667954 -1.7193462 -1.7183614 -0.7964940 -0.7930193 -0.5254948 -0.5246040 -0.5232312 -0.5225278 -0.4452669 -0.4374244 -0.1931343 -0.1869210 0.2630613 0.2638495 0.3259849 0.3263337 0.3289440 0.3316022 0.3638696 0.3671236 0.3684440 0.3696229 0.3951698 0.4052601 0.4582636 0.4660751 0.4743151 0.4759525 0.5012028 0.5037739 0.6467753 0.6493526 0.6656985 0.6736200 0.8066244 0.8097454 0.8250800 0.8259986 0.8494142 0.8497005 0.8571671 0.8591501 0.8611001 0.8611368 0.8726497 0.8753464 0.8767810 0.8789504 0.8962173 0.8971386 0.9323151 0.9331866 0.9606283 0.9624678 1.0414523 1.0504328 1.0592684 1.0723058 1.1294416 1.1414602 1.2200066 1.2275252 1.2512744 1.2834467 1.2969193 1.3064574 1.3627276 1.3684139 1.5308217 1.5653748 1.5889514 1.6076440 1.6410613 1.6555116 1.7714114 1.8036048 1.8558442 1.8730800 1.8825352 1.8893554 1.9616963 1.9639655 1.9797207 1.9819222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2564.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1190.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 481.348 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.48148 0.08333 93 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3454656 -3.3453927 -3.3452271 -3.3451543 -3.3372217 -3.3371712 -1.9684276 -1.9684133 -1.9679971 -1.9679960 -1.9678968 -1.9678942 -1.9676317 -1.9676119 -1.9668023 -1.9667971 -1.7193464 -1.7183613 -0.7964965 -0.7930241 -0.5254528 -0.5246050 -0.5231985 -0.5225297 -0.4453254 -0.4374766 -0.1930735 -0.1868931 0.2627161 0.2635575 0.3257825 0.3261032 0.3289741 0.3316700 0.3644081 0.3668198 0.3686237 0.3702514 0.3951960 0.4050934 0.4582042 0.4660210 0.4743459 0.4759744 0.5010810 0.5036077 0.6474728 0.6501009 0.6660672 0.6738845 0.8065448 0.8099713 0.8249662 0.8257841 0.8491158 0.8496947 0.8571709 0.8590704 0.8603914 0.8609302 0.8725782 0.8753757 0.8769345 0.8789254 0.8951984 0.8969845 0.9329250 0.9338835 0.9584058 0.9617182 1.0432762 1.0519684 1.0549644 1.0669988 1.1313736 1.1424887 1.2172461 1.2253714 1.2530338 1.2842330 1.2972328 1.3070325 1.3678145 1.3761902 1.5311723 1.5655429 1.5894614 1.6079058 1.6376087 1.6525106 1.7658307 1.7966532 1.8597072 1.8718943 1.8804775 1.8943010 1.9564501 1.9646051 1.9782479 1.9946470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 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 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) : 2.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3048.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1437.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 432.693 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.5, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.48148 0.16667 94 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3454657 -3.3453928 -3.3452273 -3.3451544 -3.3372217 -3.3371712 -1.9684368 -1.9684175 -1.9679982 -1.9679961 -1.9678976 -1.9678950 -1.9676322 -1.9676153 -1.9668027 -1.9668001 -1.7193463 -1.7183614 -0.7965023 -0.7930303 -0.5253350 -0.5246053 -0.5231108 -0.5225299 -0.4454801 -0.4376204 -0.1929060 -0.1868170 0.2618069 0.2627366 0.3252576 0.3255418 0.3290554 0.3318712 0.3658492 0.3661882 0.3689153 0.3718929 0.3953142 0.4046149 0.4580541 0.4658887 0.4744451 0.4760278 0.5007642 0.5031431 0.6494219 0.6521658 0.6671246 0.6746386 0.8069792 0.8107118 0.8248663 0.8254327 0.8481212 0.8492154 0.8571917 0.8589932 0.8599775 0.8605949 0.8721310 0.8759083 0.8772622 0.8783591 0.8937604 0.8966496 0.9351614 0.9359809 0.9536328 0.9589260 1.0448925 1.0479255 1.0548021 1.0557891 1.1337667 1.1433124 1.2119640 1.2209291 1.2582471 1.2873462 1.2981343 1.3086944 1.3813388 1.3937361 1.5328986 1.5671986 1.5914125 1.6086274 1.6288301 1.6444373 1.7513632 1.7797630 1.8656732 1.8707454 1.8714332 1.9074510 1.9501599 1.9588637 1.9919161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1515.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 377.715 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.48148 0.25000 95 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3454653 -3.3453928 -3.3452271 -3.3451544 -3.3372219 -3.3371711 -1.9684362 -1.9684172 -1.9679871 -1.9679810 -1.9678964 -1.9678927 -1.9676295 -1.9676143 -1.9668140 -1.9668108 -1.7193464 -1.7183617 -0.7965100 -0.7930382 -0.5251728 -0.5246052 -0.5229909 -0.5225298 -0.4456913 -0.4378169 -0.1926758 -0.1867141 0.2606245 0.2615751 0.3246272 0.3248994 0.3291674 0.3321519 0.3654885 0.3677629 0.3691419 0.3739426 0.3955982 0.4038633 0.4578512 0.4657101 0.4745852 0.4761044 0.5003383 0.5025164 0.6521392 0.6550384 0.6686175 0.6756695 0.8077586 0.8119129 0.8247406 0.8249655 0.8467447 0.8482989 0.8572940 0.8588708 0.8595204 0.8602998 0.8714129 0.8769557 0.8777057 0.8779538 0.8924096 0.8963053 0.9381157 0.9390424 0.9482832 0.9550016 1.0328729 1.0410312 1.0537654 1.0604950 1.1328515 1.1409595 1.2086649 1.2173100 1.2664469 1.2930458 1.2994362 1.3110506 1.3967254 1.4125549 1.5379228 1.5730333 1.5954947 1.6094949 1.6179627 1.6337614 1.7322957 1.7583217 1.8502978 1.8548268 1.8860527 1.9243613 1.9483138 1.9558384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3234.330 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.100 253.673 Mflops Seclr4(Backtransform (CPU)) : 0.050 480.249 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 5.9 K= 0.00000 0.48148 0.33333 96 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3454650 -3.3453927 -3.3452265 -3.3451542 -3.3372211 -3.3371706 -1.9684321 -1.9684160 -1.9679641 -1.9679627 -1.9678816 -1.9678807 -1.9676250 -1.9676098 -1.9667910 -1.9667855 -1.7193463 -1.7183617 -0.7965167 -0.7930460 -0.5250088 -0.5246053 -0.5228706 -0.5225295 -0.4459021 -0.4380137 -0.1924439 -0.1866126 0.2595035 0.2603730 0.3241069 0.3243457 0.3292829 0.3324421 0.3648716 0.3692871 0.3696398 0.3757656 0.3961050 0.4029309 0.4576533 0.4655363 0.4747346 0.4761834 0.4999280 0.5018996 0.6549140 0.6579667 0.6701584 0.6766834 0.8089378 0.8135053 0.8243634 0.8247346 0.8457613 0.8477440 0.8574632 0.8589984 0.8593004 0.8601689 0.8710653 0.8771299 0.8779141 0.8788350 0.8911542 0.8958756 0.9411129 0.9424270 0.9436849 0.9513443 1.0222790 1.0290590 1.0592733 1.0648226 1.1291475 1.1362089 1.2084180 1.2151384 1.2759308 1.2998590 1.3008224 1.3135185 1.4079259 1.4263409 1.5467358 1.5856256 1.6030400 1.6080550 1.6104173 1.6235309 1.7118398 1.7346733 1.8276110 1.8376839 1.9019554 1.9397362 1.9509858 1.9570089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2719.852 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1483.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 546.246 Mflops Seclr4(Backtransform (CPU)) : 0.040 603.955 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.6, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.48148 0.41667 97 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3454650 -3.3453929 -3.3452265 -3.3451541 -3.3372211 -3.3371709 -1.9684361 -1.9684157 -1.9679722 -1.9679625 -1.9678939 -1.9678864 -1.9676225 -1.9676082 -1.9667945 -1.9667890 -1.7193463 -1.7183619 -0.7965228 -0.7930526 -0.5248888 -0.5246055 -0.5227836 -0.5225298 -0.4460586 -0.4381590 -0.1922733 -0.1865396 0.2587258 0.2594631 0.3238090 0.3239607 0.3293663 0.3326574 0.3644430 0.3693593 0.3710028 0.3769423 0.3967324 0.4020240 0.4575050 0.4654053 0.4748476 0.4762369 0.4996262 0.5014441 0.6569821 0.6601489 0.6713284 0.6774043 0.8098328 0.8146392 0.8238339 0.8245657 0.8446016 0.8468313 0.8572965 0.8588766 0.8590435 0.8599226 0.8702282 0.8761819 0.8783850 0.8791220 0.8902917 0.8954248 0.9405307 0.9433514 0.9449490 0.9486922 1.0150601 1.0207124 1.0630316 1.0676546 1.1253555 1.1318777 1.2097363 1.2134478 1.2837232 1.3018880 1.3054691 1.3153882 1.4130603 1.4331449 1.5553119 1.6012251 1.6025808 1.6111644 1.6150210 1.6162119 1.6927749 1.7114450 1.8085562 1.8247434 1.9143025 1.9491726 1.9541983 1.9593213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.6 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2695.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1260.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 458.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 800.415 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.7, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.48148 0.50000 98 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3454649 -3.3453923 -3.3452262 -3.3451537 -3.3372210 -3.3371701 -1.9684361 -1.9684245 -1.9679791 -1.9679558 -1.9678739 -1.9678728 -1.9676083 -1.9675982 -1.9667914 -1.9667879 -1.7193463 -1.7183619 -0.7965257 -0.7930547 -0.5248445 -0.5246051 -0.5227510 -0.5225294 -0.4461157 -0.4382123 -0.1922104 -0.1865129 0.2584541 0.2591206 0.3237408 0.3237971 0.3293992 0.3327393 0.3642945 0.3693831 0.3715032 0.3773360 0.3970651 0.4016022 0.4574586 0.4653629 0.4748848 0.4762622 0.4995197 0.5012842 0.6577324 0.6609460 0.6717683 0.6776745 0.8102086 0.8151831 0.8235508 0.8244110 0.8446614 0.8469240 0.8572113 0.8586980 0.8591584 0.8602689 0.8700395 0.8757869 0.8785726 0.8795689 0.8899867 0.8952668 0.9396138 0.9441091 0.9458467 0.9479143 1.0125295 1.0177602 1.0644919 1.0687154 1.1238181 1.1301968 1.2110364 1.2122125 1.2867825 1.3023043 1.3076511 1.3161069 1.4142710 1.4349571 1.5586105 1.5988176 1.6084097 1.6136047 1.6183119 1.6198109 1.6834657 1.6994631 1.8011717 1.8200048 1.9191143 1.9520046 1.9555947 1.9604846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 Time for us (hamilt) : 0.0 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 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)) : 0.140 2460.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1415.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 404.053 Mflops Seclr4(Backtransform (CPU)) : 0.070 368.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.4 K= 0.03704 0.03704 0.00000 99 MATRIX SIZE 1011 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473496 -3.3472820 -3.3433014 -3.3432333 -3.3376377 -3.3367778 -1.9686683 -1.9684531 -1.9679176 -1.9679171 -1.9678666 -1.9678460 -1.9676970 -1.9676836 -1.9668867 -1.9668417 -1.7309194 -1.7144702 -0.7942992 -0.6992693 -0.5459775 -0.5410309 -0.5176998 -0.5113415 -0.5102888 -0.4235844 -0.2538939 -0.1728147 0.2485031 0.2821086 0.2871515 0.3043229 0.3046902 0.3377445 0.3382610 0.3443138 0.3931945 0.4098932 0.4120796 0.4121484 0.4147187 0.4902907 0.5268701 0.5294793 0.5489184 0.5522322 0.5757810 0.6807375 0.7412841 0.7472680 0.7616731 0.7951760 0.8353397 0.8360835 0.8426321 0.8467663 0.8485330 0.8572378 0.8572490 0.8587096 0.8627749 0.8670801 0.8687099 0.8753873 0.8808110 0.8825070 0.9052628 0.9381460 0.9640494 0.9972919 1.0058723 1.0535601 1.0761572 1.0938664 1.0939749 1.0945649 1.1083333 1.1952461 1.2448061 1.2521709 1.2667892 1.3681516 1.4099373 1.4634879 1.4688174 1.5264484 1.5330233 1.5624209 1.5763176 1.5805836 1.6783562 1.6876841 1.7142397 1.7601900 1.8738322 1.9109095 1.9191170 1.9309826 1.9485054 1.9686526 1.9874178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 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 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) : 1.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2445.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1017.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 485.694 Mflops Seclr4(Backtransform (CPU)) : 0.050 514.131 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.03704 0.08333 100 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473495 -3.3472820 -3.3433007 -3.3432340 -3.3376366 -3.3367778 -1.9686791 -1.9684508 -1.9679181 -1.9679114 -1.9678647 -1.9678614 -1.9676924 -1.9676847 -1.9668783 -1.9668185 -1.7309191 -1.7144705 -0.7942898 -0.6992693 -0.5459883 -0.5410316 -0.5178661 -0.5113237 -0.5102886 -0.4232654 -0.2542404 -0.1725926 0.2455005 0.2851385 0.2870942 0.3039072 0.3043017 0.3384952 0.3392449 0.3447897 0.3931765 0.4059047 0.4063241 0.4174384 0.4181743 0.4905530 0.5268672 0.5303516 0.5489741 0.5523619 0.5758163 0.6780200 0.7394461 0.7471383 0.7624102 0.7948957 0.8345359 0.8356511 0.8446371 0.8480735 0.8492036 0.8573943 0.8578132 0.8587309 0.8631143 0.8670917 0.8691657 0.8760164 0.8809019 0.8825066 0.9048703 0.9384781 0.9642113 0.9931973 1.0063423 1.0582279 1.0724971 1.0874675 1.0948450 1.1012040 1.1104072 1.1919257 1.2442120 1.2504197 1.2637452 1.3746984 1.4084524 1.4649197 1.4652625 1.5310552 1.5386773 1.5613011 1.5766647 1.5827670 1.6773485 1.6858258 1.7157466 1.7600151 1.8654304 1.9053913 1.9070651 1.9458620 1.9501304 1.9731863 1.9860052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.1 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 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) : 4.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2178.497 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 977.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 505.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 520.264 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.7, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.03704 0.16667 101 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473496 -3.3472820 -3.3433012 -3.3432343 -3.3376366 -3.3367785 -1.9686832 -1.9684535 -1.9679314 -1.9679271 -1.9678701 -1.9678669 -1.9676966 -1.9676729 -1.9668864 -1.9668276 -1.7309182 -1.7144717 -0.7942717 -0.6992701 -0.5460177 -0.5410320 -0.5183153 -0.5112827 -0.5102882 -0.4223937 -0.2551827 -0.1719924 0.2390381 0.2869392 0.2915755 0.3028479 0.3033303 0.3403863 0.3419623 0.3462975 0.3930687 0.3999149 0.4003608 0.4220522 0.4226154 0.4912644 0.5268563 0.5328438 0.5491289 0.5527111 0.5759125 0.6707990 0.7351443 0.7464160 0.7636539 0.7947191 0.8332073 0.8354692 0.8479553 0.8508636 0.8511796 0.8576563 0.8578671 0.8586954 0.8635687 0.8673115 0.8697128 0.8770193 0.8806584 0.8819702 0.9036938 0.9393503 0.9648355 0.9847146 1.0075090 1.0634713 1.0669934 1.0816772 1.0987845 1.1087353 1.1153245 1.1830162 1.2414971 1.2455241 1.2548997 1.3935372 1.4041446 1.4610806 1.4687177 1.5343294 1.5538736 1.5606875 1.5777880 1.5893340 1.6741782 1.6804705 1.7199317 1.7595518 1.8423363 1.8926701 1.9007556 1.9538813 1.9616596 1.9785726 1.9814870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 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) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2365.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1252.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 611.685 Mflops Seclr4(Backtransform (CPU)) : 0.070 376.023 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.6, HORB = 0.0, DIAG = 3.4 K= 0.03704 0.03704 0.25000 102 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473496 -3.3472817 -3.3433012 -3.3432344 -3.3376367 -3.3367798 -1.9686823 -1.9684590 -1.9679582 -1.9679433 -1.9678676 -1.9678648 -1.9677028 -1.9676724 -1.9669157 -1.9668514 -1.7309171 -1.7144732 -0.7942488 -0.6992722 -0.5460585 -0.5410321 -0.5189105 -0.5112353 -0.5102881 -0.4212050 -0.2564615 -0.1711878 0.2322719 0.2867247 0.2979747 0.3015522 0.3023362 0.3426603 0.3458699 0.3489274 0.3922890 0.3937244 0.3951425 0.4257985 0.4263550 0.4922407 0.5268475 0.5366211 0.5493417 0.5531979 0.5760493 0.6612320 0.7301826 0.7448987 0.7642234 0.7947065 0.8325842 0.8354189 0.8511574 0.8527109 0.8543845 0.8579176 0.8581157 0.8597589 0.8635973 0.8678770 0.8708941 0.8786553 0.8806885 0.8807953 0.9020961 0.9408043 0.9664434 0.9754513 1.0091373 1.0527710 1.0717719 1.0761027 1.1113747 1.1162031 1.1215035 1.1708950 1.2363232 1.2382209 1.2413570 1.3985480 1.4220754 1.4611614 1.4737633 1.5376124 1.5545449 1.5706199 1.5799826 1.6016438 1.6685572 1.6721162 1.7248745 1.7590095 1.8146955 1.8864070 1.8980557 1.9583994 1.9652105 1.9704348 1.9857636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 3.0 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1584.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 925.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 428.996 Mflops Seclr4(Backtransform (CPU)) : 0.050 520.264 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.4, HORB = 0.0, DIAG = 4.7 K= 0.03704 0.03704 0.33333 103 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473495 -3.3472821 -3.3433004 -3.3432338 -3.3376363 -3.3367803 -1.9686586 -1.9684652 -1.9679520 -1.9679513 -1.9678554 -1.9678514 -1.9676999 -1.9676639 -1.9669088 -1.9668534 -1.7309156 -1.7144747 -0.7942238 -0.6992751 -0.5460993 -0.5410310 -0.5194848 -0.5111943 -0.5102881 -0.4200173 -0.2577316 -0.1703995 0.2267423 0.2865221 0.3003272 0.3003886 0.3041071 0.3447724 0.3502542 0.3522194 0.3878688 0.3882416 0.3937398 0.4285536 0.4291546 0.4932410 0.5268477 0.5409665 0.5495639 0.5537062 0.5761958 0.6516876 0.7258474 0.7429868 0.7640861 0.7951967 0.8325516 0.8354834 0.8535430 0.8544474 0.8575970 0.8582669 0.8590277 0.8611890 0.8643404 0.8695593 0.8730819 0.8791067 0.8796075 0.8817644 0.9003794 0.9429529 0.9675933 0.9696253 1.0109413 1.0432125 1.0708795 1.0726565 1.1231344 1.1263779 1.1322107 1.1584793 1.2222315 1.2301936 1.2321449 1.3937970 1.4511049 1.4694704 1.4787126 1.5399703 1.5537183 1.5755412 1.5833482 1.6127754 1.6613812 1.6624728 1.7237226 1.7586959 1.8000487 1.8845382 1.9006280 1.9520749 1.9624340 1.9692518 1.9833423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 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) : 0.0 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 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)) : 0.100 3526.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1889.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 568.866 Mflops Seclr4(Backtransform (CPU)) : 0.050 524.372 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.2 K= 0.03704 0.03704 0.41667 104 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473492 -3.3472822 -3.3433005 -3.3432344 -3.3376364 -3.3367807 -1.9686640 -1.9684655 -1.9679718 -1.9679583 -1.9678563 -1.9678443 -1.9676994 -1.9676585 -1.9669094 -1.9668671 -1.7309146 -1.7144759 -0.7942059 -0.6992757 -0.5461311 -0.5410320 -0.5198950 -0.5111683 -0.5102883 -0.4191490 -0.2586571 -0.1698320 0.2231856 0.2863730 0.2996024 0.2998171 0.3070861 0.3463513 0.3541002 0.3551207 0.3831959 0.3842631 0.3935852 0.4302267 0.4308689 0.4939807 0.5268368 0.5446247 0.5497215 0.5540824 0.5763063 0.6445078 0.7228951 0.7414051 0.7636853 0.7953902 0.8326820 0.8355874 0.8546609 0.8551185 0.8581472 0.8590372 0.8590627 0.8621156 0.8651138 0.8714942 0.8753433 0.8779357 0.8789653 0.8819730 0.8989940 0.9455001 0.9611675 0.9732840 1.0122010 1.0365468 1.0667942 1.0723987 1.1287035 1.1312922 1.1486757 1.1544486 1.2010813 1.2252039 1.2266345 1.3907596 1.4595186 1.4821990 1.4990574 1.5406495 1.5533271 1.5740442 1.5866507 1.6136303 1.6546488 1.6552577 1.7145248 1.7585291 1.8064358 1.8826842 1.9060859 1.9416281 1.9631636 1.9641123 1.9778755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2482.359 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.010 346.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.670 378.780 Mflops Seclr4(Backtransform (CPU)) : 0.050 524.380 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 6.9 K= 0.03704 0.03704 0.50000 105 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473492 -3.3472811 -3.3433003 -3.3432343 -3.3376364 -3.3367804 -1.9686626 -1.9684600 -1.9679761 -1.9679524 -1.9678412 -1.9678394 -1.9677056 -1.9676540 -1.9669064 -1.9668886 -1.7309142 -1.7144763 -0.7941999 -0.6992728 -0.5461425 -0.5410317 -0.5200428 -0.5111589 -0.5102887 -0.4188308 -0.2589949 -0.1696261 0.2219633 0.2863196 0.2993286 0.2995847 0.3081299 0.3469532 0.3557764 0.3563330 0.3812674 0.3826680 0.3935580 0.4307878 0.4314533 0.4942556 0.5268342 0.5460942 0.5497847 0.5542245 0.5763518 0.6417989 0.7218764 0.7408084 0.7635210 0.7955482 0.8327316 0.8357392 0.8550210 0.8556077 0.8581727 0.8591701 0.8595778 0.8625162 0.8656446 0.8728443 0.8761627 0.8770024 0.8793763 0.8811529 0.8984664 0.9472458 0.9584969 0.9750266 1.0126753 1.0341033 1.0651660 1.0722501 1.1313087 1.1330322 1.1445568 1.1770085 1.1790746 1.2233045 1.2246140 1.3897212 1.4608725 1.4834840 1.5190909 1.5411734 1.5502372 1.5700852 1.5882350 1.6110982 1.6518786 1.6530422 1.7099111 1.7585168 1.8140154 1.8802504 1.9092388 1.9375856 1.9601249 1.9636766 1.9756990 1.9994703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2460.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 1033.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 438.796 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.1, HORB = 0.0, DIAG = 4.3 K= 0.03704 0.07407 0.00000 106 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473425 -3.3472083 -3.3433761 -3.3432432 -3.3376291 -3.3367860 -1.9686548 -1.9684529 -1.9679165 -1.9679134 -1.9678706 -1.9678646 -1.9676825 -1.9676756 -1.9668721 -1.9668356 -1.7306018 -1.7144767 -0.7947443 -0.7040228 -0.5464847 -0.5366075 -0.5165040 -0.5136329 -0.5106224 -0.4210613 -0.2529869 -0.1726435 0.2507258 0.2815707 0.2883554 0.3045440 0.3053035 0.3377619 0.3392358 0.3460743 0.3942051 0.4052709 0.4101023 0.4105306 0.4153608 0.4906194 0.5255092 0.5298495 0.5428313 0.5466635 0.5810124 0.6814026 0.7252113 0.7439235 0.7663997 0.8030806 0.8362436 0.8372502 0.8454111 0.8478109 0.8488014 0.8562861 0.8583223 0.8598881 0.8629800 0.8670497 0.8719479 0.8767643 0.8787988 0.8826922 0.9112385 0.9409905 0.9646156 1.0001431 1.0027168 1.0471491 1.0717497 1.0809546 1.1009795 1.1039743 1.1064875 1.2082350 1.2394393 1.2525278 1.2656375 1.3815972 1.3880985 1.4523501 1.4746709 1.5194703 1.5413558 1.5549821 1.5746942 1.5956587 1.6689054 1.7062527 1.7405867 1.7589934 1.8827515 1.9119861 1.9150886 1.9324903 1.9485145 1.9614092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 2.480 138.893 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1023.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.280 321.920 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 7.8 K= 0.03704 0.07407 0.08333 107 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473424 -3.3472084 -3.3433763 -3.3432431 -3.3376275 -3.3367860 -1.9686654 -1.9684538 -1.9679188 -1.9679154 -1.9678695 -1.9678634 -1.9676926 -1.9676814 -1.9668711 -1.9668169 -1.7306015 -1.7144770 -0.7947354 -0.7040238 -0.5465037 -0.5366152 -0.5166608 -0.5135887 -0.5106219 -0.4207788 -0.2532959 -0.1724493 0.2477656 0.2844793 0.2883796 0.3041787 0.3049613 0.3383645 0.3400062 0.3467016 0.3941174 0.4026712 0.4048252 0.4153716 0.4175409 0.4908426 0.5255056 0.5306796 0.5428775 0.5468046 0.5810700 0.6786138 0.7243668 0.7436663 0.7672691 0.8026924 0.8358519 0.8375737 0.8447155 0.8492226 0.8495673 0.8565278 0.8581430 0.8606266 0.8632831 0.8672680 0.8722882 0.8771473 0.8788843 0.8825863 0.9105120 0.9412387 0.9646018 0.9986821 1.0010579 1.0505016 1.0671877 1.0812494 1.1015272 1.1056213 1.1089446 1.2039785 1.2404770 1.2510001 1.2627603 1.3865642 1.3879775 1.4514496 1.4712692 1.5281996 1.5441251 1.5556574 1.5756435 1.5970791 1.6680910 1.7039100 1.7406807 1.7590296 1.8751790 1.8984861 1.9099603 1.9447776 1.9500645 1.9669642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 0.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3861.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1681.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 442.714 Mflops Seclr4(Backtransform (CPU)) : 0.030 865.398 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.07407 0.16667 108 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473427 -3.3472080 -3.3433761 -3.3432433 -3.3376273 -3.3367864 -1.9686617 -1.9684620 -1.9679416 -1.9679205 -1.9678688 -1.9678641 -1.9676972 -1.9676751 -1.9668786 -1.9668227 -1.7306006 -1.7144781 -0.7947188 -0.7040272 -0.5465534 -0.5366355 -0.5170680 -0.5134890 -0.5106207 -0.4200072 -0.2541372 -0.1719240 0.2414590 0.2878058 0.2912045 0.3032405 0.3041238 0.3396023 0.3424001 0.3485899 0.3936400 0.3976091 0.3994752 0.4197252 0.4213246 0.4914479 0.5255007 0.5330331 0.5430008 0.5471964 0.5812331 0.6714978 0.7216688 0.7429637 0.7693054 0.8017573 0.8353927 0.8375487 0.8458566 0.8509694 0.8517333 0.8569828 0.8579935 0.8615218 0.8636532 0.8676093 0.8732816 0.8778164 0.8792122 0.8824589 0.9084087 0.9419760 0.9647000 0.9902182 1.0035348 1.0552999 1.0579927 1.0801923 1.1057234 1.1106303 1.1140000 1.1941281 1.2400493 1.2471727 1.2544248 1.3853785 1.4034399 1.4490869 1.4697011 1.5388273 1.5472351 1.5664740 1.5785697 1.6019834 1.6655064 1.6974047 1.7399984 1.7591209 1.8524903 1.8835056 1.9018653 1.9511876 1.9589505 1.9773380 1.9936088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.1 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 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) : 3.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2323.730 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1124.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 392.743 Mflops Seclr4(Backtransform (CPU)) : 0.060 433.553 Mflops TIME HAMILT (CPU) = 1.4, HNS = 4.3, HORB = 0.0, DIAG = 4.7 K= 0.03704 0.07407 0.25000 109 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473426 -3.3472081 -3.3433755 -3.3432429 -3.3376273 -3.3367878 -1.9686565 -1.9684598 -1.9679498 -1.9679312 -1.9678697 -1.9678575 -1.9676880 -1.9676679 -1.9669039 -1.9668333 -1.7305995 -1.7144796 -0.7946975 -0.7040270 -0.5466231 -0.5366636 -0.5175822 -0.5133851 -0.5106186 -0.4189536 -0.2552800 -0.1712182 0.2349025 0.2877290 0.2973110 0.3020974 0.3033463 0.3408461 0.3460937 0.3515299 0.3910713 0.3922644 0.3961004 0.4232463 0.4248070 0.4922849 0.5254946 0.5365406 0.5431669 0.5477458 0.5814600 0.6625287 0.7176692 0.7416776 0.7715311 0.8007009 0.8349987 0.8372893 0.8490327 0.8528649 0.8538503 0.8575046 0.8580770 0.8624482 0.8636860 0.8683672 0.8743799 0.8785397 0.8797828 0.8834088 0.9054533 0.9436429 0.9654889 0.9812649 1.0069662 1.0467505 1.0571015 1.0781636 1.1138811 1.1198943 1.1200540 1.1822809 1.2352697 1.2403992 1.2435076 1.3826107 1.4268723 1.4502722 1.4725143 1.5435723 1.5479294 1.5801937 1.5860891 1.6139074 1.6604912 1.6877288 1.7357707 1.7592738 1.8227529 1.8766121 1.8977914 1.9533140 1.9611341 1.9839052 1.9859771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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 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)) : 0.100 3495.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 516.001 Mflops Seclr4(Backtransform (CPU)) : 0.050 521.289 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.5 K= 0.03704 0.07407 0.33333 110 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473426 -3.3472082 -3.3433754 -3.3432432 -3.3376273 -3.3367886 -1.9686589 -1.9684605 -1.9679551 -1.9679503 -1.9678658 -1.9678539 -1.9676972 -1.9676645 -1.9669057 -1.9668521 -1.7305981 -1.7144812 -0.7946747 -0.7040279 -0.5466954 -0.5366916 -0.5180617 -0.5133057 -0.5106176 -0.4179004 -0.2564164 -0.1705254 0.2295562 0.2875369 0.3002714 0.3011711 0.3045702 0.3419414 0.3503358 0.3548339 0.3858843 0.3877435 0.3953268 0.4258200 0.4274812 0.4931357 0.5254839 0.5404779 0.5433329 0.5483111 0.5816933 0.6539303 0.7136652 0.7399501 0.7731865 0.7996802 0.8347962 0.8371197 0.8520913 0.8545748 0.8558311 0.8577980 0.8586066 0.8629653 0.8640005 0.8699533 0.8754210 0.8788369 0.8796825 0.8851751 0.9021276 0.9457542 0.9672052 0.9737718 1.0104123 1.0373050 1.0545573 1.0760773 1.1199730 1.1257540 1.1370196 1.1710210 1.2228935 1.2295790 1.2383776 1.3797837 1.4396327 1.4676358 1.4794172 1.5420512 1.5538559 1.5861536 1.5931363 1.6304173 1.6528023 1.6771001 1.7252925 1.7591701 1.8005246 1.8766341 1.8995745 1.9543249 1.9564538 1.9779315 1.9825931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2475.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1252.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 602.614 Mflops Seclr4(Backtransform (CPU)) : 0.370 70.029 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.03704 0.07407 0.41667 111 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473420 -3.3472080 -3.3433753 -3.3432429 -3.3376271 -3.3367887 -1.9686533 -1.9684522 -1.9679583 -1.9679495 -1.9678610 -1.9678458 -1.9676942 -1.9676618 -1.9669041 -1.9668599 -1.7305970 -1.7144823 -0.7946579 -0.7040260 -0.5467485 -0.5367122 -0.5183959 -0.5132582 -0.5106161 -0.4171288 -0.2572447 -0.1700258 0.2261219 0.2873895 0.3000265 0.3006489 0.3073264 0.3427601 0.3540965 0.3575585 0.3813542 0.3843411 0.3951523 0.4273818 0.4291464 0.4937725 0.5254777 0.5434560 0.5437143 0.5487301 0.5818735 0.6476794 0.7107979 0.7384572 0.7741021 0.7992164 0.8347405 0.8371329 0.8537679 0.8555325 0.8575885 0.8584287 0.8590537 0.8630954 0.8644691 0.8721963 0.8759280 0.8780476 0.8806945 0.8861850 0.8992960 0.9482960 0.9659182 0.9721147 1.0130016 1.0306653 1.0512816 1.0745869 1.1242093 1.1301871 1.1558390 1.1645125 1.2029563 1.2243256 1.2346432 1.3778810 1.4421466 1.4761240 1.5050709 1.5418810 1.5573788 1.5894068 1.5963842 1.6363968 1.6441168 1.6692864 1.7149402 1.7589276 1.7921371 1.8804758 1.9049160 1.9499607 1.9561860 1.9683222 1.9758822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3178.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1613.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 570.760 Mflops Seclr4(Backtransform (CPU)) : 0.050 521.289 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.03704 0.07407 0.50000 112 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473420 -3.3472087 -3.3433753 -3.3432429 -3.3376273 -3.3367892 -1.9686558 -1.9684544 -1.9679650 -1.9679552 -1.9678686 -1.9678400 -1.9676932 -1.9676579 -1.9669032 -1.9668865 -1.7305968 -1.7144827 -0.7946527 -0.7040262 -0.5467685 -0.5367206 -0.5185160 -0.5132424 -0.5106160 -0.4168468 -0.2575473 -0.1698446 0.2249414 0.2873341 0.2998160 0.3004533 0.3083923 0.3430718 0.3557185 0.3586673 0.3794342 0.3830306 0.3951151 0.4279034 0.4297067 0.4940049 0.5254744 0.5435026 0.5449893 0.5488795 0.5819373 0.6453602 0.7097561 0.7378677 0.7743756 0.7989378 0.8347192 0.8370188 0.8540923 0.8558446 0.8578135 0.8585849 0.8597261 0.8629947 0.8645885 0.8734265 0.8757350 0.8772818 0.8813524 0.8861388 0.8981102 0.9495846 0.9636825 0.9731253 1.0139687 1.0281959 1.0497717 1.0740414 1.1258206 1.1319585 1.1574763 1.1807571 1.1820578 1.2223420 1.2332244 1.3771672 1.4427838 1.4774911 1.5201657 1.5462997 1.5545758 1.5886731 1.5979961 1.6332812 1.6412281 1.6664093 1.7122179 1.7587182 1.7909853 1.8828565 1.9081907 1.9473501 1.9563205 1.9633582 1.9723948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.6 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3112.860 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1467.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 769.471 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.301 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.6, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.11111 0.00000 113 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473086 -3.3471095 -3.3434771 -3.3432800 -3.3376128 -3.3367997 -1.9686183 -1.9684637 -1.9679302 -1.9679133 -1.9678693 -1.9678634 -1.9676872 -1.9676600 -1.9668463 -1.9668263 -1.7300832 -1.7144948 -0.7954558 -0.7112302 -0.5461470 -0.5313862 -0.5170216 -0.5142996 -0.5109772 -0.4176084 -0.2513910 -0.1723700 0.2543131 0.2808105 0.2906372 0.3050944 0.3062453 0.3376988 0.3401503 0.3487971 0.3954656 0.3979767 0.4078546 0.4080056 0.4161305 0.4908689 0.5232592 0.5303550 0.5353181 0.5392037 0.5877511 0.6814245 0.7061585 0.7409358 0.7725954 0.8089335 0.8370913 0.8380279 0.8455143 0.8488857 0.8494826 0.8549203 0.8578634 0.8631232 0.8664576 0.8675507 0.8771147 0.8773248 0.8787433 0.8845670 0.9191178 0.9453551 0.9643224 0.9928390 1.0123752 1.0375455 1.0677797 1.0687119 1.1010092 1.1093979 1.1173406 1.2238683 1.2346785 1.2515444 1.2631202 1.3649332 1.3996577 1.4365125 1.4761650 1.5095823 1.5445572 1.5484175 1.5864293 1.6191818 1.6514380 1.7344308 1.7578416 1.7751971 1.8944508 1.8983318 1.9228453 1.9473705 1.9501038 1.9515199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2633.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1556.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.680 292.662 Mflops Seclr4(Backtransform (CPU)) : 0.050 509.040 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 5.5 K= 0.03704 0.11111 0.08333 114 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473083 -3.3471090 -3.3434774 -3.3432802 -3.3376123 -3.3367995 -1.9686391 -1.9684584 -1.9679290 -1.9679125 -1.9678730 -1.9678573 -1.9676882 -1.9676662 -1.9668579 -1.9668154 -1.7300829 -1.7144951 -0.7954504 -0.7112285 -0.5461701 -0.5314205 -0.5169994 -0.5143753 -0.5109765 -0.4173771 -0.2516425 -0.1722182 0.2514425 0.2835587 0.2907168 0.3048243 0.3059555 0.3381428 0.3405698 0.3496359 0.3950210 0.3965319 0.4031322 0.4126311 0.4172966 0.4910355 0.5232502 0.5310932 0.5353870 0.5393152 0.5878473 0.6783833 0.7065506 0.7405756 0.7735000 0.8085637 0.8368174 0.8386813 0.8447757 0.8491790 0.8502141 0.8551575 0.8578429 0.8632723 0.8666129 0.8678046 0.8767639 0.8778259 0.8790341 0.8851179 0.9178792 0.9457849 0.9641346 0.9943826 1.0082347 1.0391176 1.0596769 1.0751552 1.1027124 1.1096156 1.1186897 1.2163701 1.2393278 1.2506764 1.2605520 1.3645325 1.4037010 1.4361635 1.4705420 1.5217954 1.5459684 1.5501185 1.5877227 1.6201914 1.6511489 1.7316748 1.7573749 1.7746168 1.8845531 1.8927658 1.9153450 1.9461911 1.9529707 1.9617823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.140 2460.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1640.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 516.037 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.5 K= 0.03704 0.11111 0.16667 115 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473081 -3.3471088 -3.3434770 -3.3432805 -3.3376120 -3.3368002 -1.9686400 -1.9684563 -1.9679455 -1.9679210 -1.9678691 -1.9678587 -1.9676893 -1.9676634 -1.9668688 -1.9668258 -1.7300821 -1.7144962 -0.7954362 -0.7112282 -0.5462315 -0.5315122 -0.5169329 -0.5145883 -0.5109750 -0.4167448 -0.2523281 -0.1718067 0.2454370 0.2882129 0.2919062 0.3041167 0.3052670 0.3386299 0.3424576 0.3519283 0.3924750 0.3935663 0.3995611 0.4167055 0.4199166 0.4914860 0.5232437 0.5331715 0.5355737 0.5396428 0.5881131 0.6714150 0.7061435 0.7396291 0.7758336 0.8077044 0.8366204 0.8398761 0.8441945 0.8505131 0.8518437 0.8555176 0.8578372 0.8635186 0.8663839 0.8679772 0.8765603 0.8785815 0.8794073 0.8867324 0.9145594 0.9466134 0.9638282 0.9976340 1.0008730 1.0403321 1.0496451 1.0801287 1.1085421 1.1105106 1.1225869 1.2048044 1.2396812 1.2504751 1.2531432 1.3637437 1.4147880 1.4365878 1.4659091 1.5377333 1.5469870 1.5640575 1.5913947 1.6234819 1.6501944 1.7238490 1.7560172 1.7707689 1.8670045 1.8736724 1.9046684 1.9454610 1.9566254 1.9754807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 2026.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1023.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 356.948 Mflops Seclr4(Backtransform (CPU)) : 0.250 102.212 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.6, HORB = 0.0, DIAG = 5.3 K= 0.03704 0.11111 0.25000 116 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473080 -3.3471088 -3.3434767 -3.3432804 -3.3376119 -3.3368013 -1.9686332 -1.9684535 -1.9679454 -1.9679261 -1.9678704 -1.9678559 -1.9676956 -1.9676650 -1.9668920 -1.9668342 -1.7300810 -1.7144976 -0.7954174 -0.7112278 -0.5463161 -0.5316367 -0.5168198 -0.5148958 -0.5109726 -0.4158805 -0.2532607 -0.1712526 0.2392559 0.2892606 0.2965905 0.3032471 0.3047065 0.3386260 0.3458582 0.3550976 0.3877401 0.3898790 0.3981957 0.4199304 0.4227655 0.4921142 0.5232376 0.5357547 0.5362311 0.5401313 0.5884840 0.6636098 0.7038304 0.7381412 0.7789338 0.8063661 0.8363159 0.8404957 0.8459832 0.8521671 0.8536533 0.8566074 0.8577258 0.8634472 0.8660384 0.8688696 0.8764284 0.8787326 0.8801694 0.8894780 0.9099645 0.9478475 0.9641126 0.9907592 1.0046260 1.0385246 1.0397333 1.0820280 1.1118734 1.1186138 1.1296188 1.1931904 1.2336288 1.2415758 1.2504306 1.3629293 1.4234965 1.4464833 1.4684137 1.5410867 1.5531279 1.5881030 1.5977323 1.6302149 1.6483920 1.7119946 1.7489842 1.7636824 1.8337638 1.8690698 1.8987322 1.9451417 1.9540793 1.9800534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 0.850 1226.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 514.860 Mflops Seclr4(Backtransform (CPU)) : 0.060 428.415 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 3.7 K= 0.03704 0.11111 0.33333 117 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473082 -3.3471090 -3.3434766 -3.3432802 -3.3376121 -3.3368022 -1.9686431 -1.9684539 -1.9679570 -1.9679443 -1.9678727 -1.9678553 -1.9676916 -1.9676624 -1.9668982 -1.9668479 -1.7300797 -1.7144991 -0.7953978 -0.7112300 -0.5464036 -0.5317618 -0.5166619 -0.5152414 -0.5109703 -0.4150164 -0.2541898 -0.1707069 0.2342325 0.2892095 0.2999879 0.3025085 0.3055214 0.3383779 0.3499062 0.3583737 0.3825961 0.3862225 0.3978011 0.4222438 0.4251297 0.4927509 0.5232270 0.5360161 0.5393464 0.5407337 0.5888662 0.6568396 0.7005451 0.7363218 0.7818822 0.8044297 0.8361494 0.8403271 0.8494796 0.8537058 0.8548848 0.8575434 0.8576795 0.8634305 0.8657541 0.8707708 0.8762722 0.8784593 0.8811837 0.8921052 0.9050364 0.9491017 0.9656315 0.9828384 1.0100577 1.0303128 1.0358344 1.0814357 1.1140378 1.1259883 1.1433682 1.1830094 1.2233276 1.2293894 1.2490347 1.3620431 1.4248372 1.4585266 1.4857696 1.5415033 1.5614944 1.6033962 1.6071062 1.6367244 1.6520109 1.6988475 1.7280516 1.7611044 1.8025848 1.8738333 1.8990332 1.9455109 1.9465812 1.9744127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2184.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1165.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.780 241.931 Mflops Seclr4(Backtransform (CPU)) : 0.060 434.408 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 6.9 K= 0.03704 0.11111 0.41667 118 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473083 -3.3471092 -3.3434766 -3.3432800 -3.3376121 -3.3368027 -1.9686432 -1.9684528 -1.9679663 -1.9679466 -1.9678795 -1.9678514 -1.9676880 -1.9676596 -1.9668971 -1.9668546 -1.7300788 -1.7145002 -0.7953833 -0.7112300 -0.5464682 -0.5318532 -0.5164806 -0.5155562 -0.5109689 -0.4143834 -0.2548678 -0.1703124 0.2310086 0.2890890 0.3005638 0.3020321 0.3077842 0.3380833 0.3535822 0.3609216 0.3782104 0.3835738 0.3976728 0.4236280 0.4266476 0.4932311 0.5232178 0.5361747 0.5408609 0.5421555 0.5891556 0.6522843 0.6978086 0.7347801 0.7840427 0.8028512 0.8360092 0.8401326 0.8521721 0.8557044 0.8557962 0.8575404 0.8582837 0.8624365 0.8657804 0.8731677 0.8758740 0.8778713 0.8821303 0.8939386 0.9007014 0.9504349 0.9683459 0.9766127 1.0141228 1.0240958 1.0328124 1.0801395 1.1159551 1.1296253 1.1608303 1.1770643 1.2058824 1.2231849 1.2476643 1.3612993 1.4250713 1.4622406 1.5102764 1.5470998 1.5671994 1.6104113 1.6135005 1.6315129 1.6596735 1.6902253 1.7124069 1.7571990 1.7809843 1.8822836 1.9036669 1.9377333 1.9466029 1.9670169 1.9978777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 1003.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.740 382.796 Mflops Seclr4(Backtransform (CPU)) : 0.050 529.531 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 5.0 K= 0.03704 0.11111 0.50000 119 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473081 -3.3471094 -3.3434772 -3.3432805 -3.3376127 -3.3368027 -1.9686558 -1.9684556 -1.9679763 -1.9679634 -1.9678934 -1.9678590 -1.9677029 -1.9676748 -1.9669062 -1.9668835 -1.7300786 -1.7145006 -0.7953790 -0.7112314 -0.5464935 -0.5318872 -0.5163750 -0.5157105 -0.5109690 -0.4141519 -0.2551157 -0.1701692 0.2298986 0.2890365 0.3005377 0.3018617 0.3088245 0.3379474 0.3552174 0.3619156 0.3763121 0.3825833 0.3976365 0.4240879 0.4271650 0.4934083 0.5232085 0.5362279 0.5410665 0.5430599 0.5892596 0.6506640 0.6967509 0.7341537 0.7847880 0.8021533 0.8357927 0.8398831 0.8525171 0.8558029 0.8570688 0.8572001 0.8589038 0.8610081 0.8657716 0.8743205 0.8755319 0.8774627 0.8820079 0.8949436 0.8984244 0.9509567 0.9709775 0.9728319 1.0156141 1.0217963 1.0315155 1.0795122 1.1167048 1.1307984 1.1679216 1.1863426 1.1871772 1.2210869 1.2471446 1.3609033 1.4251539 1.4631678 1.5190063 1.5584577 1.5655644 1.6093888 1.6195775 1.6256656 1.6558920 1.6872204 1.7154679 1.7505783 1.7745223 1.8868259 1.9066993 1.9330074 1.9471425 1.9640180 1.9924616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1990.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 957.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.020 192.797 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.012 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 8.3 K= 0.03704 0.14815 0.00000 120 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472471 -3.3469851 -3.3436033 -3.3433449 -3.3375920 -3.3368182 -1.9686058 -1.9684525 -1.9679288 -1.9679099 -1.9678716 -1.9678644 -1.9676855 -1.9676608 -1.9668434 -1.9668225 -1.7293795 -1.7145349 -0.7963940 -0.7201026 -0.5451895 -0.5263450 -0.5207802 -0.5114544 -0.5107069 -0.4140124 -0.2489950 -0.1720220 0.2590251 0.2802276 0.2938752 0.3060974 0.3075167 0.3376134 0.3402698 0.3521619 0.3886641 0.3957665 0.4046866 0.4066707 0.4173995 0.4907104 0.5201247 0.5269464 0.5307699 0.5321164 0.5950960 0.6802867 0.6879353 0.7368909 0.7790878 0.8133140 0.8353835 0.8404075 0.8457968 0.8485958 0.8487083 0.8533692 0.8578103 0.8627266 0.8679027 0.8706868 0.8764031 0.8798606 0.8853292 0.8905556 0.9279135 0.9521187 0.9620740 0.9854201 1.0247463 1.0251754 1.0607409 1.0663699 1.0937912 1.1168723 1.1344707 1.2313252 1.2382441 1.2502966 1.2584375 1.3433520 1.4176982 1.4210771 1.4714410 1.4991799 1.5457430 1.5507057 1.6067133 1.6296136 1.6469473 1.7536415 1.7716275 1.8136405 1.8796573 1.9181439 1.9340873 1.9418360 1.9447693 1.9694857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 0.8 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)) : 0.800 1276.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 481.106 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.14815 0.08333 121 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472469 -3.3469854 -3.3436033 -3.3433452 -3.3375915 -3.3368186 -1.9686159 -1.9684504 -1.9679478 -1.9679155 -1.9678803 -1.9678653 -1.9676841 -1.9676537 -1.9668456 -1.9668223 -1.7293793 -1.7145352 -0.7963898 -0.7201034 -0.5452128 -0.5264263 -0.5207137 -0.5114546 -0.5107492 -0.4138382 -0.2491759 -0.1719216 0.2563381 0.2828041 0.2938879 0.3059547 0.3072865 0.3377528 0.3404359 0.3532290 0.3878006 0.3943284 0.4026857 0.4096884 0.4179962 0.4908063 0.5201212 0.5270348 0.5313333 0.5322369 0.5952422 0.6758719 0.6906995 0.7364597 0.7798746 0.8129729 0.8355530 0.8402510 0.8454930 0.8483586 0.8498641 0.8533147 0.8577440 0.8628367 0.8680303 0.8706208 0.8764095 0.8796379 0.8850399 0.8917817 0.9259493 0.9519124 0.9622155 0.9878327 1.0182091 1.0278833 1.0534718 1.0726788 1.0966134 1.1163904 1.1351110 1.2220974 1.2432049 1.2516371 1.2566920 1.3428101 1.4158084 1.4251893 1.4660386 1.5126544 1.5461885 1.5529872 1.6075819 1.6302511 1.6479200 1.7540045 1.7679805 1.8113745 1.8731993 1.9116378 1.9224417 1.9405981 1.9530673 1.9699073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 4.0 Wall Time for VxV (hns) : 0.2 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1625.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 914.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.4, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.14815 0.16667 122 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472469 -3.3469856 -3.3436032 -3.3433450 -3.3375913 -3.3368191 -1.9686157 -1.9684483 -1.9679483 -1.9679200 -1.9678808 -1.9678634 -1.9676860 -1.9676509 -1.9668542 -1.9668234 -1.7293786 -1.7145362 -0.7963786 -0.7201031 -0.5452764 -0.5266394 -0.5205391 -0.5114543 -0.5108654 -0.4133605 -0.2496693 -0.1716489 0.2508451 0.2877297 0.2941926 0.3055549 0.3067717 0.3371343 0.3421127 0.3559115 0.3854831 0.3905998 0.4015467 0.4133724 0.4195109 0.4910846 0.5201158 0.5272871 0.5321884 0.5332720 0.5956413 0.6690899 0.6928261 0.7353043 0.7821607 0.8122408 0.8359515 0.8403612 0.8448866 0.8494764 0.8519129 0.8538706 0.8578027 0.8628519 0.8684629 0.8699970 0.8763012 0.8791912 0.8848112 0.8946117 0.9211308 0.9512916 0.9630140 0.9937647 1.0097374 1.0268093 1.0441438 1.0788285 1.1045257 1.1156076 1.1370403 1.2103934 1.2399776 1.2498854 1.2588789 1.3421646 1.4142662 1.4331624 1.4633442 1.5333716 1.5520163 1.5601405 1.6103450 1.6325514 1.6505897 1.7530946 1.7595780 1.8003152 1.8642974 1.8854579 1.9100910 1.9380316 1.9543878 1.9751125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2127.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1187.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 493.308 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.14815 0.25000 123 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472467 -3.3469854 -3.3436029 -3.3433448 -3.3375909 -3.3368201 -1.9686156 -1.9684463 -1.9679447 -1.9679234 -1.9678777 -1.9678510 -1.9676832 -1.9676503 -1.9668808 -1.9668271 -1.7293775 -1.7145375 -0.7963633 -0.7201033 -0.5453643 -0.5269124 -0.5203145 -0.5114536 -0.5110247 -0.4127071 -0.2503418 -0.1712801 0.2452532 0.2909245 0.2961810 0.3049633 0.3064569 0.3357506 0.3453124 0.3592892 0.3821024 0.3863164 0.4011863 0.4164363 0.4213715 0.4914769 0.5201048 0.5276254 0.5325619 0.5355416 0.5962058 0.6632721 0.6920287 0.7336351 0.7855698 0.8106906 0.8365365 0.8415908 0.8444563 0.8509592 0.8537300 0.8551916 0.8578163 0.8626364 0.8689714 0.8696109 0.8761687 0.8788923 0.8850392 0.8977366 0.9151149 0.9502392 0.9649493 0.9976875 1.0043785 1.0232882 1.0355554 1.0827230 1.1088672 1.1204717 1.1412199 1.1993875 1.2327277 1.2414336 1.2621857 1.3424103 1.4131219 1.4408005 1.4727648 1.5403055 1.5647911 1.5801576 1.6150475 1.6370347 1.6546889 1.7406192 1.7557541 1.7782777 1.8421894 1.8696249 1.9032259 1.9362173 1.9481394 1.9740875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 3.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 1053.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 437.145 Mflops Seclr4(Backtransform (CPU)) : 0.040 642.622 Mflops TIME HAMILT (CPU) = 1.0, HNS = 4.2, HORB = 0.0, DIAG = 4.4 K= 0.03704 0.14815 0.33333 124 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472468 -3.3469855 -3.3436035 -3.3433449 -3.3375912 -3.3368209 -1.9686158 -1.9684460 -1.9679574 -1.9679406 -1.9678856 -1.9678557 -1.9676971 -1.9676566 -1.9668853 -1.9668432 -1.7293762 -1.7145390 -0.7963474 -0.7201050 -0.5454538 -0.5271684 -0.5201034 -0.5114525 -0.5111852 -0.4120540 -0.2510131 -0.1709153 0.2407188 0.2914947 0.2993240 0.3043483 0.3069736 0.3341361 0.3491760 0.3625389 0.3778899 0.3829085 0.4010715 0.4186360 0.4230642 0.4918839 0.5200905 0.5279506 0.5329140 0.5378856 0.5967874 0.6593995 0.6891767 0.7317158 0.7893226 0.8082796 0.8367098 0.8429505 0.8457924 0.8521071 0.8544060 0.8562789 0.8579239 0.8621758 0.8680812 0.8714902 0.8758911 0.8782366 0.8852673 0.9000473 0.9093951 0.9491063 0.9679091 0.9906153 1.0100031 1.0194013 1.0284612 1.0849253 1.1071365 1.1272170 1.1517691 1.1900374 1.2233142 1.2312336 1.2633454 1.3429581 1.4120289 1.4446518 1.4935392 1.5454261 1.5745487 1.6004725 1.6234862 1.6432712 1.6630898 1.7218727 1.7379036 1.7650880 1.8050472 1.8754252 1.9027998 1.9351564 1.9388515 1.9659837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 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) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2713.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1579.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 430.118 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.180 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.6, HORB = 0.0, DIAG = 4.1 K= 0.03704 0.14815 0.41667 125 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472474 -3.3469861 -3.3436034 -3.3433450 -3.3375914 -3.3368217 -1.9686198 -1.9684523 -1.9679767 -1.9679460 -1.9678958 -1.9678633 -1.9676893 -1.9676581 -1.9668858 -1.9668533 -1.7293754 -1.7145400 -0.7963359 -0.7201079 -0.5455201 -0.5273485 -0.5199548 -0.5114497 -0.5113049 -0.4115761 -0.2515039 -0.1706508 0.2378080 0.2914796 0.3008953 0.3039210 0.3084146 0.3327149 0.3527844 0.3649476 0.3738476 0.3807889 0.4010436 0.4199408 0.4242174 0.4921888 0.5200787 0.5281775 0.5331993 0.5396104 0.5972260 0.6575547 0.6861109 0.7301460 0.7926071 0.8056162 0.8366476 0.8427284 0.8492242 0.8532033 0.8553696 0.8564802 0.8580238 0.8608331 0.8674203 0.8740636 0.8757612 0.8778706 0.8852329 0.9007209 0.9057067 0.9484356 0.9717497 0.9832512 1.0149439 1.0167716 1.0236590 1.0857700 1.1055385 1.1292404 1.1673590 1.1847957 1.2094943 1.2240287 1.2640394 1.3431690 1.4112453 1.4464773 1.5112296 1.5592726 1.5814529 1.6079572 1.6303790 1.6459745 1.6794643 1.7028021 1.7193655 1.7530351 1.7799772 1.8824907 1.9059867 1.9303008 1.9348992 1.9588433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 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 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)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1788.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 560.413 Mflops Seclr4(Backtransform (CPU)) : 0.370 70.022 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 3.5 K= 0.03704 0.14815 0.50000 126 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472471 -3.3469861 -3.3436035 -3.3433447 -3.3375912 -3.3368216 -1.9686239 -1.9684504 -1.9679748 -1.9679449 -1.9679024 -1.9678585 -1.9676810 -1.9676602 -1.9668836 -1.9668391 -1.7293751 -1.7145404 -0.7963309 -0.7201083 -0.5455441 -0.5274124 -0.5199012 -0.5114460 -0.5113507 -0.4114011 -0.2516834 -0.1705546 0.2368078 0.2914444 0.3012282 0.3037758 0.3092354 0.3321196 0.3544598 0.3658723 0.3719853 0.3800420 0.4010396 0.4203701 0.4246287 0.4923036 0.5200750 0.5282611 0.5333109 0.5402421 0.5973928 0.6571089 0.6847883 0.7295245 0.7941365 0.8042789 0.8366747 0.8427795 0.8509793 0.8544173 0.8559283 0.8568406 0.8570396 0.8596250 0.8673967 0.8754738 0.8758485 0.8776789 0.8851936 0.9004450 0.9047088 0.9483304 0.9758816 0.9780104 1.0152515 1.0174420 1.0219331 1.0858726 1.1050217 1.1295700 1.1746953 1.1910542 1.1945875 1.2217236 1.2643782 1.3432176 1.4109839 1.4470687 1.5163983 1.5752378 1.5802392 1.6100856 1.6296495 1.6451138 1.6772813 1.7131495 1.7199464 1.7280714 1.7754818 1.8861584 1.9070309 1.9273660 1.9346208 1.9566260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1440.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 744.578 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.18519 0.00000 127 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471594 -3.3468389 -3.3437524 -3.3434363 -3.3375655 -3.3368421 -1.9685838 -1.9684275 -1.9679353 -1.9679070 -1.9678789 -1.9678616 -1.9676640 -1.9676303 -1.9668244 -1.9668184 -1.7285121 -1.7146106 -0.7974895 -0.7299182 -0.5437713 -0.5243615 -0.5223650 -0.5120783 -0.5054501 -0.4109876 -0.2456786 -0.1716575 0.2644069 0.2800412 0.2978574 0.3076987 0.3091048 0.3374064 0.3394167 0.3555376 0.3786665 0.3936185 0.4007797 0.4081601 0.4193198 0.4898382 0.5161677 0.5192544 0.5253740 0.5308068 0.6026517 0.6718496 0.6778726 0.7317309 0.7848989 0.8168055 0.8338095 0.8432197 0.8451898 0.8467689 0.8492569 0.8517761 0.8583027 0.8619044 0.8683152 0.8717442 0.8770084 0.8813682 0.8933715 0.8988664 0.9367285 0.9572512 0.9599490 0.9788216 1.0098245 1.0377552 1.0597125 1.0681674 1.0876922 1.1213161 1.1559910 1.2297698 1.2480017 1.2501130 1.2511163 1.3253588 1.4069365 1.4301211 1.4664772 1.4909871 1.5486062 1.5628921 1.6055753 1.6293253 1.6766542 1.7578511 1.8059978 1.8521897 1.8682530 1.9306268 1.9392145 1.9418378 1.9493346 1.9886562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1851.852 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 490.196 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 3.7 K= 0.03704 0.18519 0.08333 128 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471595 -3.3468392 -3.3437527 -3.3434363 -3.3375646 -3.3368424 -1.9685937 -1.9684335 -1.9679480 -1.9679173 -1.9678794 -1.9678645 -1.9676725 -1.9676396 -1.9668288 -1.9668070 -1.7285118 -1.7146109 -0.7974850 -0.7299203 -0.5437934 -0.5243423 -0.5224112 -0.5120777 -0.5054560 -0.4108684 -0.2457839 -0.1716109 0.2620766 0.2823255 0.2976936 0.3077183 0.3089468 0.3368373 0.3397272 0.3568964 0.3781191 0.3912515 0.4021595 0.4087617 0.4196625 0.4898807 0.5161635 0.5193439 0.5254035 0.5312529 0.6028540 0.6680587 0.6810571 0.7312475 0.7854755 0.8166286 0.8337246 0.8422207 0.8458315 0.8470262 0.8500841 0.8518370 0.8579878 0.8620028 0.8685206 0.8716639 0.8767532 0.8810338 0.8927349 0.9002456 0.9339134 0.9547879 0.9621100 0.9822490 1.0079789 1.0339993 1.0558812 1.0708246 1.0929233 1.1205889 1.1556333 1.2225747 1.2458540 1.2494610 1.2585813 1.3241171 1.4062764 1.4297596 1.4659714 1.5025693 1.5484323 1.5656602 1.6056155 1.6316254 1.6773451 1.7587138 1.8014286 1.8460967 1.8655403 1.9225030 1.9312367 1.9388864 1.9565944 1.9808495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 3.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1874.163 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 796.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 451.303 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.8, HORB = 0.0, DIAG = 4.5 K= 0.03704 0.18519 0.16667 129 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471596 -3.3468394 -3.3437529 -3.3434361 -3.3375648 -3.3368430 -1.9685941 -1.9684366 -1.9679611 -1.9679185 -1.9678863 -1.9678549 -1.9676761 -1.9676375 -1.9668422 -1.9668134 -1.7285112 -1.7146118 -0.7974779 -0.7299231 -0.5438530 -0.5242850 -0.5225430 -0.5120767 -0.5054720 -0.4105413 -0.2460716 -0.1714834 0.2574176 0.2868715 0.2973167 0.3076188 0.3086717 0.3347810 0.3415587 0.3601047 0.3766267 0.3867926 0.4037516 0.4105184 0.4205563 0.4900034 0.5161547 0.5195871 0.5255013 0.5324187 0.6034202 0.6632255 0.6840579 0.7299715 0.7874120 0.8158693 0.8337071 0.8413231 0.8455658 0.8483092 0.8520821 0.8523242 0.8580053 0.8617971 0.8690681 0.8713484 0.8765158 0.8798801 0.8919307 0.9031192 0.9275061 0.9511836 0.9654282 0.9899481 1.0036157 1.0252624 1.0503720 1.0740525 1.1040248 1.1192942 1.1546638 1.2114448 1.2403333 1.2461955 1.2698181 1.3221079 1.4053583 1.4294247 1.4700753 1.5267998 1.5504457 1.5728506 1.6063507 1.6379172 1.6793992 1.7608251 1.7889108 1.8239222 1.8645934 1.8953187 1.9207943 1.9347833 1.9547761 1.9744685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3075.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1845.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 704.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.266 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.18519 0.25000 130 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471596 -3.3468396 -3.3437527 -3.3434360 -3.3375648 -3.3368438 -1.9685883 -1.9684352 -1.9679608 -1.9679217 -1.9678885 -1.9678524 -1.9676707 -1.9676409 -1.9668562 -1.9668180 -1.7285101 -1.7146131 -0.7974666 -0.7299259 -0.5439342 -0.5241870 -0.5227402 -0.5120750 -0.5054923 -0.4100939 -0.2464646 -0.1713101 0.2527061 0.2913777 0.2971059 0.3071701 0.3086312 0.3321207 0.3445974 0.3638531 0.3744500 0.3821281 0.4045557 0.4127537 0.4216959 0.4901908 0.5161445 0.5199205 0.5256686 0.5339180 0.6042221 0.6603008 0.6842011 0.7281928 0.7906243 0.8142371 0.8346708 0.8412090 0.8452398 0.8496459 0.8528919 0.8543971 0.8581704 0.8614281 0.8701878 0.8707646 0.8762445 0.8789179 0.8914955 0.9060006 0.9205539 0.9476857 0.9688467 0.9948123 1.0022950 1.0161982 1.0449262 1.0775054 1.1085170 1.1235786 1.1549430 1.2008599 1.2327958 1.2414041 1.2767986 1.3219569 1.4048770 1.4297968 1.4815815 1.5443468 1.5657082 1.5828348 1.6099919 1.6467320 1.6824027 1.7607158 1.7711587 1.7939769 1.8456888 1.8753988 1.9146627 1.9308651 1.9456751 1.9683850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for us (hamilt) : 0.2 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2870.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1308.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.410 312.431 Mflops Seclr4(Backtransform (CPU)) : 0.040 638.826 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 5.4 K= 0.03704 0.18519 0.33333 131 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471597 -3.3468399 -3.3437532 -3.3434361 -3.3375649 -3.3368449 -1.9685867 -1.9684320 -1.9679586 -1.9679303 -1.9679047 -1.9678628 -1.9676701 -1.9676433 -1.9668693 -1.9668262 -1.7285091 -1.7146144 -0.7974549 -0.7299270 -0.5440165 -0.5240529 -0.5229729 -0.5120732 -0.5055126 -0.4096473 -0.2468579 -0.1711378 0.2488762 0.2940681 0.2981501 0.3066268 0.3087534 0.3294685 0.3482730 0.3671984 0.3716278 0.3782708 0.4049498 0.4146411 0.4227607 0.4903929 0.5161278 0.5202447 0.5258714 0.5352934 0.6050569 0.6600382 0.6814992 0.7262655 0.7946150 0.8114135 0.8359807 0.8424387 0.8446332 0.8506749 0.8536316 0.8555268 0.8583695 0.8605683 0.8697952 0.8721999 0.8758391 0.8782859 0.8910094 0.9070412 0.9155704 0.9446587 0.9715001 0.9913350 1.0062978 1.0121458 1.0397596 1.0814957 1.1041393 1.1290467 1.1620610 1.1919812 1.2243470 1.2347618 1.2800998 1.3231282 1.4043393 1.4307063 1.4973623 1.5545589 1.5851185 1.5944343 1.6230763 1.6569278 1.6857690 1.7375035 1.7597908 1.7718173 1.8078031 1.8751968 1.9111487 1.9288119 1.9379457 1.9601886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2475.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1222.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 765.753 Mflops Seclr4(Backtransform (CPU)) : 0.050 513.084 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.18519 0.41667 132 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471599 -3.3468401 -3.3437531 -3.3434360 -3.3375649 -3.3368456 -1.9685828 -1.9684325 -1.9679756 -1.9679402 -1.9679030 -1.9678629 -1.9676715 -1.9676425 -1.9668702 -1.9668406 -1.7285082 -1.7146154 -0.7974461 -0.7299285 -0.5440772 -0.5239018 -0.5231967 -0.5120723 -0.5055270 -0.4093195 -0.2471459 -0.1710123 0.2464071 0.2945324 0.3003201 0.3062557 0.3089353 0.3273473 0.3518481 0.3683452 0.3695731 0.3759847 0.4051467 0.4158409 0.4234958 0.4905537 0.5161165 0.5204812 0.5260463 0.5362043 0.6056892 0.6620924 0.6772414 0.7247095 0.7989877 0.8077897 0.8366530 0.8443558 0.8457992 0.8508440 0.8544353 0.8555845 0.8578800 0.8596426 0.8689752 0.8742562 0.8763605 0.8778678 0.8899885 0.9054033 0.9142963 0.9427341 0.9727851 0.9886128 1.0034204 1.0167165 1.0359718 1.0861681 1.0979096 1.1290936 1.1744119 1.1882403 1.2139064 1.2281423 1.2821843 1.3239242 1.4036627 1.4316242 1.5090588 1.5703958 1.5932988 1.6043863 1.6415973 1.6680765 1.6906063 1.7064090 1.7461972 1.7526230 1.7861339 1.8761112 1.9093978 1.9206629 1.9404322 1.9559927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1122.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 490.117 Mflops Seclr4(Backtransform (CPU)) : 0.060 431.802 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.18519 0.50000 133 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471606 -3.3468403 -3.3437531 -3.3434365 -3.3375649 -3.3368458 -1.9685915 -1.9684347 -1.9679853 -1.9679467 -1.9679069 -1.9678728 -1.9676865 -1.9676532 -1.9668703 -1.9668330 -1.7285079 -1.7146158 -0.7974424 -0.7299302 -0.5441008 -0.5238148 -0.5233101 -0.5120721 -0.5055323 -0.4091998 -0.2472514 -0.1709668 0.2455558 0.2945409 0.3012646 0.3061384 0.3090473 0.3264889 0.3536130 0.3666370 0.3704067 0.3752513 0.4052049 0.4162459 0.4237579 0.4906151 0.5161089 0.5205644 0.5261131 0.5365154 0.6059223 0.6639232 0.6746108 0.7240994 0.8023228 0.8045486 0.8365907 0.8443928 0.8482440 0.8503286 0.8548937 0.8552149 0.8568792 0.8593998 0.8686602 0.8747275 0.8771053 0.8775542 0.8891834 0.9044028 0.9142525 0.9420232 0.9730585 0.9878022 1.0021677 1.0188287 1.0345442 1.0915157 1.0917955 1.1284796 1.1779943 1.1953410 1.2030742 1.2255654 1.2830732 1.3240571 1.4033664 1.4319867 1.5126880 1.5798753 1.5964500 1.6110575 1.6451695 1.6679667 1.6966639 1.7048020 1.7274045 1.7422706 1.7828854 1.8765606 1.9106258 1.9142311 1.9428147 1.9556941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 1.0 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)) : 1.060 940.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 497.879 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.22222 0.00000 134 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470474 -3.3466724 -3.3439236 -3.3435528 -3.3375342 -3.3368712 -1.9685703 -1.9684196 -1.9679582 -1.9679075 -1.9678917 -1.9678623 -1.9676617 -1.9676355 -1.9668275 -1.9668251 -1.7275070 -1.7147378 -0.7986496 -0.7400750 -0.5420061 -0.5273802 -0.5196235 -0.5128626 -0.4988613 -0.4090846 -0.2413507 -0.1713768 0.2696326 0.2801242 0.3023410 0.3100897 0.3110058 0.3363763 0.3386454 0.3569457 0.3710819 0.3896975 0.3965085 0.4117793 0.4216922 0.4881255 0.5114645 0.5129552 0.5187203 0.5300936 0.6102027 0.6587145 0.6744082 0.7255633 0.7895646 0.8197011 0.8325493 0.8434932 0.8442593 0.8461871 0.8498252 0.8504973 0.8583019 0.8606922 0.8687865 0.8713729 0.8774684 0.8825653 0.9009406 0.9060799 0.9445131 0.9505714 0.9657276 0.9739610 0.9955162 1.0458628 1.0625591 1.0725928 1.0900171 1.1213528 1.1824429 1.2300859 1.2404858 1.2506400 1.2519046 1.3136195 1.3937084 1.4325672 1.4667521 1.4863556 1.5559096 1.5793545 1.5831869 1.6522897 1.7059085 1.7657058 1.8414803 1.8590689 1.8852119 1.9132910 1.9470093 1.9591208 1.9679955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 968.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 341.295 Mflops Seclr4(Backtransform (CPU)) : 0.080 310.005 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 5.1 K= 0.03704 0.22222 0.08333 135 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470471 -3.3466725 -3.3439234 -3.3435531 -3.3375332 -3.3368712 -1.9685769 -1.9684202 -1.9679454 -1.9679086 -1.9678890 -1.9678600 -1.9676572 -1.9676324 -1.9668275 -1.9668031 -1.7275069 -1.7147380 -0.7986466 -0.7400768 -0.5420256 -0.5273151 -0.5197075 -0.5128624 -0.4988556 -0.4090133 -0.2413844 -0.1713788 0.2679577 0.2818525 0.3019353 0.3102294 0.3109752 0.3348664 0.3392762 0.3586909 0.3707214 0.3871010 0.3986879 0.4118217 0.4219216 0.4881350 0.5114595 0.5130251 0.5187405 0.5303078 0.6104771 0.6573955 0.6760667 0.7250912 0.7899776 0.8195292 0.8325712 0.8429048 0.8441231 0.8473005 0.8505160 0.8507798 0.8582598 0.8608210 0.8690723 0.8713903 0.8775353 0.8820936 0.9000417 0.9077398 0.9407870 0.9489187 0.9671391 0.9779850 0.9947474 1.0399566 1.0621287 1.0727348 1.0961284 1.1207154 1.1802227 1.2221640 1.2402520 1.2491386 1.2621096 1.3113456 1.3942054 1.4296535 1.4716586 1.4937037 1.5551667 1.5823661 1.5848758 1.6539494 1.7063496 1.7666910 1.8360410 1.8528732 1.8819298 1.9068169 1.9437854 1.9568265 1.9694204 1.9876874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 3.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2089.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1126.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 416.616 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.4, HORB = 0.0, DIAG = 4.3 K= 0.03704 0.22222 0.16667 136 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470473 -3.3466729 -3.3439240 -3.3435528 -3.3375337 -3.3368715 -1.9685722 -1.9684247 -1.9679686 -1.9679124 -1.9679059 -1.9678593 -1.9676579 -1.9676369 -1.9668314 -1.9668068 -1.7275062 -1.7147389 -0.7986415 -0.7400807 -0.5420777 -0.5271317 -0.5199456 -0.5128611 -0.4988411 -0.4088190 -0.2414767 -0.1713841 0.2646155 0.2854321 0.3009920 0.3101346 0.3111411 0.3315029 0.3411146 0.3624835 0.3698567 0.3824993 0.4020917 0.4119072 0.4225221 0.4881631 0.5114484 0.5132068 0.5187988 0.5308217 0.6112392 0.6554866 0.6788127 0.7237879 0.7913368 0.8188348 0.8321267 0.8414776 0.8440545 0.8482335 0.8511332 0.8524965 0.8583501 0.8605886 0.8697207 0.8714976 0.8772406 0.8807325 0.8986649 0.9107485 0.9330179 0.9457033 0.9687201 0.9857918 0.9941259 1.0282589 1.0628212 1.0707055 1.1073695 1.1204041 1.1744978 1.2106962 1.2382051 1.2466806 1.2779691 1.3065778 1.3959735 1.4251548 1.4782905 1.5167796 1.5544977 1.5883668 1.5912583 1.6583020 1.7074992 1.7690349 1.8206542 1.8335584 1.8745190 1.8883191 1.9370513 1.9466914 1.9611236 1.9739894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1269.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 434.200 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.6, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.22222 0.25000 137 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470472 -3.3466726 -3.3439239 -3.3435524 -3.3375335 -3.3368721 -1.9685596 -1.9684192 -1.9679692 -1.9679093 -1.9679035 -1.9678517 -1.9676587 -1.9676373 -1.9668468 -1.9668052 -1.7275052 -1.7147400 -0.7986341 -0.7400845 -0.5421484 -0.5268613 -0.5202900 -0.5128600 -0.4988202 -0.4085518 -0.2416028 -0.1713912 0.2611929 0.2895208 0.2999516 0.3097033 0.3111574 0.3278886 0.3439322 0.3655354 0.3697087 0.3776721 0.4051209 0.4119572 0.4233092 0.4882256 0.5114343 0.5134572 0.5189004 0.5313875 0.6123163 0.6553140 0.6799459 0.7220270 0.7938297 0.8172711 0.8325195 0.8408002 0.8443609 0.8491610 0.8519328 0.8543765 0.8586573 0.8600635 0.8706988 0.8715330 0.8768380 0.8791927 0.8976639 0.9133694 0.9258502 0.9417505 0.9692690 0.9889654 0.9993758 1.0176864 1.0625402 1.0695915 1.1089439 1.1272930 1.1696708 1.1999290 1.2337436 1.2445239 1.2908711 1.3028593 1.3986788 1.4221144 1.4862334 1.5475267 1.5565064 1.5969873 1.6015510 1.6649825 1.7091243 1.7691572 1.7951983 1.8106579 1.8451717 1.8787363 1.9232689 1.9418761 1.9504208 1.9674855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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)) : 0.050 6787.388 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1669.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.760 285.184 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 5.5 K= 0.03704 0.22222 0.33333 138 MATRIX SIZE 1006 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470476 -3.3466730 -3.3439237 -3.3435529 -3.3375335 -3.3368734 -1.9685549 -1.9684216 -1.9679728 -1.9679266 -1.9679083 -1.9678636 -1.9676627 -1.9676338 -1.9668532 -1.9668126 -1.7275042 -1.7147412 -0.7986261 -0.7400899 -0.5422192 -0.5265627 -0.5206635 -0.5128594 -0.4988001 -0.4082859 -0.2417294 -0.1713985 0.2583595 0.2936616 0.2990970 0.3092465 0.3103379 0.3249590 0.3473906 0.3649457 0.3721775 0.3733546 0.4075132 0.4118617 0.4240481 0.4883036 0.5114166 0.5137014 0.5190263 0.5317813 0.6134410 0.6576530 0.6783832 0.7201825 0.7971243 0.8145534 0.8337677 0.8409948 0.8444816 0.8496438 0.8525654 0.8551385 0.8583106 0.8596958 0.8706876 0.8729164 0.8760735 0.8781469 0.8963689 0.9129339 0.9225363 0.9378421 0.9682240 0.9904115 1.0030411 1.0138061 1.0591867 1.0722566 1.1039785 1.1313914 1.1730478 1.1912586 1.2275821 1.2412527 1.2975227 1.3025921 1.4010659 1.4207564 1.4959418 1.5601640 1.5780868 1.6117713 1.6146257 1.6725970 1.7097086 1.7492653 1.7742696 1.7916424 1.8116096 1.8742574 1.9109716 1.9327064 1.9507866 1.9637105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3434.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1807.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 700.885 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.22222 0.41667 139 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470477 -3.3466733 -3.3439239 -3.3435530 -3.3375337 -3.3368740 -1.9685569 -1.9684199 -1.9679728 -1.9679388 -1.9679166 -1.9678673 -1.9676569 -1.9676362 -1.9668593 -1.9668276 -1.7275034 -1.7147422 -0.7986207 -0.7400917 -0.5422708 -0.5263192 -0.5209619 -0.5128586 -0.4987850 -0.4080913 -0.2418224 -0.1714038 0.2565050 0.2973240 0.2986487 0.3084545 0.3090345 0.3232198 0.3509352 0.3627666 0.3704475 0.3744899 0.4092318 0.4115453 0.4245599 0.4883746 0.5114024 0.5138781 0.5191343 0.5319538 0.6142948 0.6621809 0.6743748 0.7187219 0.8007137 0.8113651 0.8350793 0.8421812 0.8446485 0.8494432 0.8531895 0.8549690 0.8568583 0.8597010 0.8703502 0.8742126 0.8761419 0.8782093 0.8945091 0.9104077 0.9226074 0.9352807 0.9668288 0.9922886 1.0002286 1.0175524 1.0559776 1.0762305 1.0981630 1.1294271 1.1785155 1.1917350 1.2204201 1.2363345 1.3001704 1.3037671 1.4023418 1.4204632 1.5037636 1.5657044 1.6004701 1.6231489 1.6401600 1.6797701 1.7006125 1.7211089 1.7522716 1.7783481 1.7972080 1.8707756 1.9035602 1.9229557 1.9509156 1.9693254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3454.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1594.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 727.322 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.22222 0.50000 140 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470485 -3.3466736 -3.3439243 -3.3435530 -3.3375334 -3.3368745 -1.9685611 -1.9684260 -1.9679759 -1.9679431 -1.9679187 -1.9678695 -1.9676580 -1.9676386 -1.9668548 -1.9668125 -1.7275031 -1.7147425 -0.7986179 -0.7400935 -0.5422900 -0.5262237 -0.5210776 -0.5128591 -0.4987798 -0.4080202 -0.2418565 -0.1714060 0.2558613 0.2981781 0.2995119 0.3072183 0.3088731 0.3226752 0.3528736 0.3612086 0.3695073 0.3753320 0.4100471 0.4111988 0.4247395 0.4884021 0.5113957 0.5139407 0.5191781 0.5319942 0.6146136 0.6664894 0.6702447 0.7181522 0.8028305 0.8093607 0.8354957 0.8429064 0.8451414 0.8490613 0.8536344 0.8547761 0.8560492 0.8597200 0.8702230 0.8739856 0.8768276 0.8787643 0.8935297 0.9094075 0.9227394 0.9344035 0.9661740 0.9931714 0.9988026 1.0194560 1.0547106 1.0785752 1.0951245 1.1280222 1.1779242 1.1990169 1.2145566 1.2337758 1.3017978 1.3034524 1.4026810 1.4204758 1.5065529 1.5679770 1.6103672 1.6328997 1.6534615 1.6846641 1.6855006 1.7121569 1.7387295 1.7729779 1.7952445 1.8694132 1.9011523 1.9190789 1.9506190 1.9738787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2736.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1331.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.350 301.939 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 5.3 K= 0.03704 0.25926 0.00000 141 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469117 -3.3464873 -3.3441129 -3.3436928 -3.3374982 -3.3369042 -1.9685365 -1.9684105 -1.9679673 -1.9679025 -1.9679006 -1.9678605 -1.9676550 -1.9676164 -1.9668212 -1.9668129 -1.7263941 -1.7149333 -0.7997554 -0.7501006 -0.5399791 -0.5295969 -0.5178837 -0.5138194 -0.4915407 -0.4086564 -0.2359922 -0.1713266 0.2734416 0.2799955 0.3070499 0.3129537 0.3137260 0.3345889 0.3388300 0.3533877 0.3703787 0.3851596 0.3921162 0.4165210 0.4240860 0.4856747 0.5061577 0.5079621 0.5120926 0.5282816 0.6176353 0.6490080 0.6703311 0.7186070 0.7932630 0.8219081 0.8324461 0.8401891 0.8438711 0.8484307 0.8502744 0.8504966 0.8584971 0.8596773 0.8695779 0.8706931 0.8781604 0.8838462 0.9078658 0.9116681 0.9412045 0.9532709 0.9640584 0.9683034 0.9910406 1.0464539 1.0672883 1.0786963 1.1039777 1.1169179 1.2135755 1.2284190 1.2321172 1.2438251 1.2561948 1.3102112 1.3807733 1.4273240 1.4748898 1.4800422 1.5565926 1.5764027 1.5986935 1.6747974 1.7320727 1.7796164 1.8522325 1.8752585 1.8872824 1.9063130 1.9680038 1.9735620 1.9877011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1223.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 465.271 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.25926 0.08333 142 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469116 -3.3464876 -3.3441133 -3.3436928 -3.3374974 -3.3369046 -1.9685437 -1.9684131 -1.9679647 -1.9679098 -1.9679088 -1.9678624 -1.9676561 -1.9676253 -1.9668194 -1.9668031 -1.7263941 -1.7149335 -0.7997535 -0.7501031 -0.5399963 -0.5295234 -0.5179563 -0.5138193 -0.4915429 -0.4086241 -0.2359657 -0.1713667 0.2728058 0.2808316 0.3064849 0.3128880 0.3140133 0.3324169 0.3393204 0.3552768 0.3705976 0.3826364 0.3942619 0.4165063 0.4242393 0.4856737 0.5061499 0.5079962 0.5121008 0.5282628 0.6179826 0.6487383 0.6716833 0.7181690 0.7934352 0.8217484 0.8321170 0.8400853 0.8432267 0.8484907 0.8503338 0.8514232 0.8584241 0.8597616 0.8697002 0.8707393 0.8779849 0.8832249 0.9062711 0.9136775 0.9402675 0.9467750 0.9648636 0.9737902 0.9913184 1.0441765 1.0590760 1.0858913 1.1061663 1.1171692 1.2047379 1.2217792 1.2340440 1.2525675 1.2592103 1.3079923 1.3818408 1.4272398 1.4780624 1.4855113 1.5567091 1.5770000 1.6023217 1.6756036 1.7319038 1.7805565 1.8467505 1.8689771 1.8826587 1.9022522 1.9623047 1.9750528 1.9841058 1.9947542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 965.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.170 214.805 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 7.4 K= 0.03704 0.25926 0.16667 143 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469114 -3.3464875 -3.3441135 -3.3436932 -3.3374973 -3.3369045 -1.9685459 -1.9684131 -1.9679680 -1.9679133 -1.9679089 -1.9678594 -1.9676607 -1.9676333 -1.9668183 -1.9668029 -1.7263933 -1.7149343 -0.7997500 -0.7501072 -0.5400413 -0.5293183 -0.5181604 -0.5138191 -0.4915484 -0.4085344 -0.2358924 -0.1714761 0.2713722 0.2829088 0.3052220 0.3126871 0.3143335 0.3279390 0.3409255 0.3584533 0.3716646 0.3781033 0.3976994 0.4164321 0.4246572 0.4856825 0.5061321 0.5080886 0.5121345 0.5281511 0.6189494 0.6488360 0.6745773 0.7169841 0.7941616 0.8212008 0.8312244 0.8401957 0.8421754 0.8488721 0.8508703 0.8532536 0.8585519 0.8595720 0.8702347 0.8709747 0.8776503 0.8816461 0.9042447 0.9171650 0.9369196 0.9382418 0.9637301 0.9831078 0.9929037 1.0348055 1.0558292 1.0876702 1.1093679 1.1228114 1.1907702 1.2095585 1.2391439 1.2529508 1.2730095 1.3051952 1.3850331 1.4258722 1.4805237 1.5073877 1.5566834 1.5812093 1.6110411 1.6779062 1.7316258 1.7827993 1.8298082 1.8519637 1.8676103 1.8949749 1.9467901 1.9654748 1.9715607 1.9870794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2395.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1241.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 349.310 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 4.8 K= 0.03704 0.25926 0.25000 144 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469116 -3.3464876 -3.3441134 -3.3436933 -3.3374979 -3.3369053 -1.9685397 -1.9684142 -1.9679716 -1.9679230 -1.9679081 -1.9678616 -1.9676568 -1.9676370 -1.9668411 -1.9668056 -1.7263926 -1.7149353 -0.7997474 -0.7501137 -0.5401002 -0.5290280 -0.5184523 -0.5138188 -0.4915556 -0.4084125 -0.2357920 -0.1716261 0.2697312 0.2857962 0.3038491 0.3124059 0.3134070 0.3240384 0.3434807 0.3601679 0.3732150 0.3741497 0.4008356 0.4162477 0.4252143 0.4857095 0.5061108 0.5082061 0.5121919 0.5278714 0.6203199 0.6505060 0.6769559 0.7153686 0.7954418 0.8198621 0.8309144 0.8398006 0.8419912 0.8493703 0.8514597 0.8545483 0.8584012 0.8594372 0.8707069 0.8716383 0.8772130 0.8796483 0.9026729 0.9195855 0.9304483 0.9337248 0.9620414 0.9882791 0.9979245 1.0248141 1.0577610 1.0844427 1.1068489 1.1327141 1.1812383 1.1982189 1.2386398 1.2537477 1.2804835 1.3082007 1.3895088 1.4240160 1.4840025 1.5384396 1.5573729 1.5913788 1.6218683 1.6810730 1.7310346 1.7819995 1.8040233 1.8265220 1.8464296 1.8882419 1.9248030 1.9566675 1.9639220 1.9817878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2409.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1367.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.320 253.646 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 6.2 K= 0.03704 0.25926 0.33333 145 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469119 -3.3464875 -3.3441133 -3.3436932 -3.3374977 -3.3369063 -1.9685385 -1.9684153 -1.9679765 -1.9679274 -1.9679188 -1.9678648 -1.9676574 -1.9676362 -1.9668465 -1.9668175 -1.7263916 -1.7149365 -0.7997429 -0.7501202 -0.5401582 -0.5287228 -0.5187615 -0.5138180 -0.4915619 -0.4082910 -0.2356906 -0.1717771 0.2682537 0.2893076 0.3026522 0.3102489 0.3121381 0.3223173 0.3467168 0.3601946 0.3686243 0.3771893 0.4033174 0.4159450 0.4257505 0.4857597 0.5060884 0.5083258 0.5122718 0.5274544 0.6217567 0.6539830 0.6774833 0.7137253 0.7971410 0.8178567 0.8314123 0.8397351 0.8419121 0.8498949 0.8520602 0.8549039 0.8573156 0.8598691 0.8707867 0.8735105 0.8753726 0.8790120 0.9008116 0.9179352 0.9284496 0.9301490 0.9603691 0.9892329 1.0036888 1.0196464 1.0613418 1.0803283 1.1024557 1.1345164 1.1808959 1.1911516 1.2346462 1.2536268 1.2818593 1.3143742 1.3937680 1.4232701 1.4889499 1.5558950 1.5752947 1.6085769 1.6330073 1.6840890 1.7286396 1.7607816 1.7776600 1.8085648 1.8278337 1.8818589 1.9101026 1.9454461 1.9586660 1.9837533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1666.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 757.043 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.25926 0.41667 146 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469122 -3.3464882 -3.3441138 -3.3436933 -3.3374979 -3.3369074 -1.9685407 -1.9684211 -1.9679816 -1.9679394 -1.9679337 -1.9678754 -1.9676621 -1.9676400 -1.9668520 -1.9668248 -1.7263909 -1.7149373 -0.7997401 -0.7501259 -0.5401998 -0.5284887 -0.5190003 -0.5138184 -0.4915664 -0.4082026 -0.2356161 -0.1718882 0.2672276 0.2931572 0.3015318 0.3062705 0.3119468 0.3219834 0.3502282 0.3589968 0.3651483 0.3795211 0.4049460 0.4156245 0.4261276 0.4858095 0.5060698 0.5084086 0.5123395 0.5270623 0.6228478 0.6581862 0.6761798 0.7124407 0.7988247 0.8157552 0.8322613 0.8400454 0.8417813 0.8500864 0.8526981 0.8543897 0.8558812 0.8600493 0.8709323 0.8732073 0.8753027 0.8791589 0.8986801 0.9150728 0.9254927 0.9312435 0.9591129 0.9889416 1.0060767 1.0194071 1.0652027 1.0770057 1.0981035 1.1307047 1.1780964 1.1972828 1.2301592 1.2510289 1.2820225 1.3183985 1.3966438 1.4233413 1.4936635 1.5582061 1.6029598 1.6331809 1.6456136 1.6840334 1.7148711 1.7307479 1.7550819 1.8044996 1.8170144 1.8764333 1.9023951 1.9366485 1.9543321 1.9925738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1271.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 538.719 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.1, HORB = 0.0, DIAG = 3.5 K= 0.03704 0.25926 0.50000 147 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469120 -3.3464881 -3.3441139 -3.3436932 -3.3374976 -3.3369079 -1.9685392 -1.9684211 -1.9679936 -1.9679383 -1.9679374 -1.9678727 -1.9676630 -1.9676391 -1.9668468 -1.9668116 -1.7263906 -1.7149376 -0.7997380 -0.7501284 -0.5402141 -0.5284004 -0.5190905 -0.5138183 -0.4915679 -0.4081701 -0.2355887 -0.1719289 0.2668619 0.2957054 0.3003317 0.3044044 0.3118800 0.3219688 0.3524323 0.3575552 0.3639510 0.3803761 0.4055274 0.4154818 0.4262649 0.4858299 0.5060628 0.5084393 0.5123697 0.5269045 0.6232580 0.6604013 0.6750321 0.7119466 0.7996497 0.8147451 0.8327446 0.8406477 0.8414887 0.8504167 0.8531062 0.8540862 0.8552287 0.8602436 0.8713716 0.8721272 0.8759047 0.8796972 0.8976203 0.9141310 0.9241598 0.9320097 0.9586224 0.9887375 1.0065318 1.0200475 1.0671718 1.0756695 1.0961458 1.1287104 1.1761195 1.2027517 1.2276739 1.2491748 1.2820782 1.3196733 1.3976507 1.4234581 1.4956040 1.5591317 1.6139073 1.6505447 1.6599954 1.6767316 1.6963035 1.7185461 1.7492658 1.8018903 1.8152620 1.8741445 1.9001201 1.9332520 1.9531892 1.9985695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 3.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1208.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 468.571 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.0, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.29630 0.00000 148 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467539 -3.3462863 -3.3443193 -3.3438548 -3.3374587 -3.3369411 -1.9685157 -1.9684089 -1.9679853 -1.9679161 -1.9679068 -1.9678619 -1.9676569 -1.9676212 -1.9668189 -1.9668090 -1.7252061 -1.7152141 -0.8006668 -0.7596433 -0.5377693 -0.5308985 -0.5169937 -0.5149578 -0.4838686 -0.4098577 -0.2296856 -0.1716995 0.2745856 0.2789721 0.3116885 0.3153645 0.3179073 0.3334146 0.3397484 0.3499418 0.3730936 0.3805946 0.3878749 0.4216524 0.4261977 0.4826800 0.5004310 0.5037933 0.5056434 0.5252046 0.6248634 0.6428305 0.6661188 0.7110798 0.7959990 0.8231572 0.8318893 0.8357682 0.8441111 0.8487612 0.8513488 0.8520961 0.8586588 0.8590673 0.8695744 0.8701062 0.8785782 0.8846164 0.9133573 0.9143974 0.9344933 0.9519270 0.9592891 0.9633870 0.9980289 1.0405929 1.0780437 1.0854486 1.1090072 1.1215489 1.2154421 1.2317049 1.2346766 1.2465584 1.2646753 1.3134078 1.3679420 1.4199514 1.4639202 1.4905152 1.5514240 1.5866352 1.6191997 1.6947356 1.7521538 1.7995520 1.8450663 1.8602077 1.9055159 1.9178608 1.9737818 1.9906727 1.9925229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3648.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1669.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 713.822 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.03704 0.29630 0.08333 149 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467541 -3.3462864 -3.3443188 -3.3438546 -3.3374575 -3.3369418 -1.9685199 -1.9684033 -1.9679771 -1.9679208 -1.9679040 -1.9678629 -1.9676515 -1.9676202 -1.9668141 -1.9668072 -1.7252059 -1.7152142 -0.8006659 -0.7596438 -0.5377829 -0.5308225 -0.5170450 -0.5149576 -0.4838853 -0.4098535 -0.2296143 -0.1717624 0.2749762 0.2789168 0.3111921 0.3153448 0.3179712 0.3310073 0.3396994 0.3522594 0.3736658 0.3782978 0.3897856 0.4216796 0.4262522 0.4826933 0.5004226 0.5037821 0.5056562 0.5250041 0.6252831 0.6431475 0.6673814 0.7107364 0.7961360 0.8230717 0.8317249 0.8359802 0.8434048 0.8488709 0.8512579 0.8529712 0.8585805 0.8591700 0.8696312 0.8703955 0.8786801 0.8841223 0.9105865 0.9178228 0.9333857 0.9491182 0.9531381 0.9727368 0.9979230 1.0408856 1.0645001 1.0967576 1.1077023 1.1242161 1.2083261 1.2186995 1.2435720 1.2544905 1.2652612 1.3122057 1.3692388 1.4238603 1.4653909 1.4941251 1.5523907 1.5857473 1.6227864 1.6946468 1.7513853 1.8007032 1.8402611 1.8552881 1.8997174 1.9164273 1.9642440 1.9852927 1.9934467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1465.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 682.019 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.29630 0.16667 150 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467539 -3.3462858 -3.3443189 -3.3438550 -3.3374577 -3.3369418 -1.9685152 -1.9683998 -1.9679705 -1.9679255 -1.9679013 -1.9678651 -1.9676513 -1.9676256 -1.9668089 -1.9668001 -1.7252053 -1.7152149 -0.8006646 -0.7596488 -0.5378193 -0.5306134 -0.5171907 -0.5149577 -0.4839311 -0.4098414 -0.2294185 -0.1719354 0.2758088 0.2791208 0.3099879 0.3152871 0.3173343 0.3263191 0.3408419 0.3557898 0.3738552 0.3756544 0.3929210 0.4217159 0.4264128 0.4827358 0.5004025 0.5037479 0.5056994 0.5244187 0.6264493 0.6444513 0.6704499 0.7097940 0.7962256 0.8227611 0.8308690 0.8364768 0.8420694 0.8493265 0.8515524 0.8542832 0.8587169 0.8593414 0.8699130 0.8709787 0.8784319 0.8826800 0.9081558 0.9217278 0.9303824 0.9401033 0.9527335 0.9830441 0.9971932 1.0402814 1.0517615 1.1029762 1.1043525 1.1329837 1.1947935 1.2067515 1.2472312 1.2620309 1.2697979 1.3136004 1.3728682 1.4292782 1.4701148 1.5072457 1.5547533 1.5861163 1.6311347 1.6941982 1.7494634 1.8027507 1.8262365 1.8397244 1.8875860 1.9116718 1.9427324 1.9754533 1.9870564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 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 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) : 1.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2728.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1383.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 389.725 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.1, HORB = 0.0, DIAG = 4.2 K= 0.03704 0.29630 0.25000 151 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467537 -3.3462861 -3.3443188 -3.3438548 -3.3374576 -3.3369423 -1.9685106 -1.9683972 -1.9679662 -1.9679273 -1.9679022 -1.9678666 -1.9676465 -1.9676242 -1.9668246 -1.9667953 -1.7252045 -1.7152158 -0.8006637 -0.7596562 -0.5378663 -0.5303221 -0.5173991 -0.5149577 -0.4839932 -0.4098256 -0.2291488 -0.1721741 0.2760040 0.2807776 0.3083436 0.3138841 0.3152230 0.3238476 0.3431019 0.3579953 0.3691619 0.3786096 0.3957269 0.4216987 0.4266531 0.4828078 0.5003764 0.5036989 0.5057696 0.5235424 0.6281054 0.6471612 0.6738249 0.7084683 0.7963532 0.8221145 0.8300465 0.8369365 0.8408677 0.8501534 0.8520509 0.8550128 0.8581270 0.8599128 0.8697882 0.8720922 0.8778452 0.8809680 0.9062064 0.9237402 0.9263591 0.9340826 0.9527426 0.9901698 0.9971038 1.0339285 1.0501328 1.0993618 1.1034203 1.1406781 1.1861210 1.1966275 1.2467932 1.2630560 1.2742523 1.3214803 1.3777214 1.4321401 1.4747572 1.5316388 1.5575804 1.5926378 1.6407955 1.6931691 1.7469078 1.7941622 1.8066357 1.8212566 1.8727561 1.9063273 1.9230169 1.9665525 1.9773911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3066.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1466.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 645.645 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.03704 0.29630 0.33333 152 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467543 -3.3462865 -3.3443195 -3.3438553 -3.3374582 -3.3369430 -1.9685185 -1.9684083 -1.9679874 -1.9679396 -1.9679250 -1.9678654 -1.9676532 -1.9676319 -1.9668324 -1.9668147 -1.7252038 -1.7152170 -0.8006641 -0.7596659 -0.5379123 -0.5300235 -0.5176199 -0.5149590 -0.4840560 -0.4098107 -0.2288768 -0.1724156 0.2755348 0.2840678 0.3052051 0.3098055 0.3151252 0.3236248 0.3461372 0.3587985 0.3644444 0.3818732 0.3978278 0.4216009 0.4269031 0.4828988 0.5003447 0.5036463 0.5058486 0.5225838 0.6298326 0.6509442 0.6762137 0.7071183 0.7963984 0.8207585 0.8295494 0.8371428 0.8398431 0.8507408 0.8523357 0.8548029 0.8569973 0.8602673 0.8695098 0.8735438 0.8757198 0.8801383 0.9043330 0.9207652 0.9220200 0.9344350 0.9524434 0.9903918 1.0006583 1.0279065 1.0536812 1.0946115 1.1013235 1.1388925 1.1824661 1.1952844 1.2442356 1.2623563 1.2754576 1.3299210 1.3821579 1.4353277 1.4776344 1.5526006 1.5692707 1.6073051 1.6500114 1.6916492 1.7418160 1.7695180 1.7720336 1.8235846 1.8572767 1.9005552 1.9132728 1.9584048 1.9686496 1.9978274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2127.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 911.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.580 244.002 Mflops Seclr4(Backtransform (CPU)) : 0.030 845.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 6.9 K= 0.03704 0.29630 0.41667 153 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467548 -3.3462868 -3.3443193 -3.3438552 -3.3374577 -3.3369445 -1.9685195 -1.9684074 -1.9679856 -1.9679477 -1.9679363 -1.9678768 -1.9676536 -1.9676373 -1.9668368 -1.9668022 -1.7252032 -1.7152176 -0.8006624 -0.7596726 -0.5379441 -0.5297984 -0.5177894 -0.5149588 -0.4841005 -0.4098001 -0.2286759 -0.1725942 0.2750552 0.2884785 0.2996121 0.3082691 0.3150589 0.3238499 0.3496868 0.3580687 0.3608148 0.3843184 0.3990981 0.4214905 0.4270924 0.4829810 0.5003245 0.5036090 0.5059143 0.5218423 0.6311548 0.6545522 0.6771949 0.7060968 0.7965708 0.8194856 0.8299563 0.8373814 0.8392617 0.8516115 0.8529427 0.8543790 0.8555790 0.8604257 0.8696522 0.8733970 0.8750814 0.8805685 0.9025752 0.9172600 0.9191669 0.9367354 0.9522545 0.9891258 1.0035633 1.0250203 1.0577163 1.0908687 1.0991782 1.1334580 1.1772771 1.2034537 1.2414281 1.2616899 1.2744125 1.3348704 1.3851161 1.4388551 1.4795081 1.5561335 1.5940618 1.6290567 1.6604393 1.6896692 1.7240259 1.7316203 1.7605362 1.8278799 1.8461312 1.8939758 1.9118595 1.9539074 1.9594585 1.9966462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2811.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1297.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 466.920 Mflops Seclr4(Backtransform (CPU)) : 0.090 280.004 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.29630 0.50000 154 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467545 -3.3462868 -3.3443195 -3.3438551 -3.3374578 -3.3369443 -1.9685186 -1.9684047 -1.9679731 -1.9679522 -1.9679243 -1.9678733 -1.9676532 -1.9676380 -1.9668376 -1.9667893 -1.7252029 -1.7152179 -0.8006618 -0.7596736 -0.5379546 -0.5297144 -0.5178527 -0.5149585 -0.4841164 -0.4097960 -0.2286019 -0.1726599 0.2748664 0.2934689 0.2940488 0.3079011 0.3150356 0.3239651 0.3524644 0.3556842 0.3601101 0.3852168 0.3995178 0.4214427 0.4271636 0.4830158 0.5003169 0.5035973 0.5059418 0.5215620 0.6316532 0.6561119 0.6773405 0.7057230 0.7966918 0.8190319 0.8302598 0.8376941 0.8392632 0.8523342 0.8535526 0.8537348 0.8546372 0.8605486 0.8699393 0.8725971 0.8755225 0.8811295 0.9019107 0.9161461 0.9181218 0.9377681 0.9521674 0.9886489 1.0044562 1.0243378 1.0595530 1.0894177 1.0982868 1.1310778 1.1752142 1.2077951 1.2401138 1.2614776 1.2734548 1.3363663 1.3861556 1.4403851 1.4802551 1.5569194 1.6042281 1.6464081 1.6665033 1.6910428 1.7044369 1.7135133 1.7598101 1.8283737 1.8435249 1.8908534 1.9124066 1.9538250 1.9541169 1.9976507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 2976.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1636.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 454.680 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 0.03704 0.33333 0.00000 155 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465761 -3.3460715 -3.3445381 -3.3440357 -3.3374153 -3.3369822 -1.9684939 -1.9683950 -1.9679923 -1.9679380 -1.9679149 -1.9678646 -1.9676419 -1.9676164 -1.9668188 -1.9668089 -1.7239764 -1.7155954 -0.8012272 -0.7684383 -0.5354386 -0.5312720 -0.5169043 -0.5162812 -0.4760003 -0.4126694 -0.2226189 -0.1727134 0.2728710 0.2766017 0.3159991 0.3178516 0.3217586 0.3331620 0.3418712 0.3512404 0.3756333 0.3764103 0.3842337 0.4245871 0.4298081 0.4793241 0.4945542 0.4982195 0.5015026 0.5210224 0.6318121 0.6398589 0.6623114 0.7032197 0.7983501 0.8234108 0.8312805 0.8316284 0.8450372 0.8485356 0.8523234 0.8544432 0.8591122 0.8592772 0.8685099 0.8706525 0.8790573 0.8852578 0.9131600 0.9177162 0.9315089 0.9372591 0.9609521 0.9637702 1.0084897 1.0345310 1.0891227 1.0908649 1.1004440 1.1400154 1.2014050 1.2207812 1.2372693 1.2642555 1.2906855 1.3205610 1.3554938 1.4142695 1.4401589 1.5117913 1.5530941 1.5981041 1.6383803 1.7084966 1.7646516 1.8247392 1.8299079 1.8393800 1.9304315 1.9334375 1.9592760 1.9838679 1.9930797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2728.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1383.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 446.920 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.33333 0.08333 156 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465762 -3.3460709 -3.3445383 -3.3440363 -3.3374148 -3.3369826 -1.9684971 -1.9683905 -1.9679899 -1.9679365 -1.9679028 -1.9678707 -1.9676397 -1.9676216 -1.9668122 -1.9668060 -1.7239764 -1.7155955 -0.8012271 -0.7684394 -0.5354502 -0.5311978 -0.5169332 -0.5162813 -0.4760322 -0.4126851 -0.2225204 -0.1727827 0.2732187 0.2765225 0.3156690 0.3178861 0.3212943 0.3320308 0.3407687 0.3535752 0.3742587 0.3765465 0.3858159 0.4246837 0.4297290 0.4793534 0.4945452 0.4981857 0.5014974 0.5207248 0.6322922 0.6404631 0.6634662 0.7030001 0.7983119 0.8234196 0.8308099 0.8318856 0.8442457 0.8489600 0.8525119 0.8547908 0.8591205 0.8593332 0.8683961 0.8708285 0.8789754 0.8848244 0.9114641 0.9193812 0.9301355 0.9384894 0.9524255 0.9725108 1.0075499 1.0353860 1.0734907 1.0965315 1.1071642 1.1421850 1.1982680 1.2128528 1.2420877 1.2643363 1.2935133 1.3202576 1.3568492 1.4210056 1.4415478 1.5133206 1.5539191 1.5962571 1.6413167 1.7072749 1.7637599 1.8258354 1.8273584 1.8340359 1.9234442 1.9348447 1.9519693 1.9784482 1.9904628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.820 1197.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 432.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.33333 0.16667 157 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465765 -3.3460713 -3.3445383 -3.3440362 -3.3374146 -3.3369826 -1.9684984 -1.9683926 -1.9679837 -1.9679401 -1.9678996 -1.9678707 -1.9676418 -1.9676242 -1.9668070 -1.9667927 -1.7239759 -1.7155961 -0.8012282 -0.7684450 -0.5354799 -0.5309949 -0.5170174 -0.5162820 -0.4761207 -0.4127270 -0.2222497 -0.1729739 0.2740138 0.2765566 0.3148265 0.3179633 0.3191205 0.3295199 0.3407628 0.3570712 0.3703314 0.3787349 0.3885413 0.4249536 0.4294923 0.4794476 0.4945221 0.4981000 0.5015009 0.5198898 0.6336332 0.6423589 0.6664740 0.7023769 0.7979518 0.8234609 0.8298254 0.8323384 0.8426843 0.8497570 0.8525456 0.8553457 0.8590650 0.8597966 0.8682327 0.8715587 0.8788316 0.8837041 0.9090426 0.9199352 0.9293885 0.9385529 0.9457663 0.9813194 1.0046134 1.0377967 1.0579045 1.0956825 1.1132543 1.1483779 1.1907614 1.2027460 1.2448520 1.2634112 1.2994988 1.3238854 1.3605920 1.4315046 1.4497412 1.5192966 1.5564077 1.5935242 1.6476776 1.7037118 1.7617379 1.8161590 1.8178844 1.8320674 1.9133981 1.9316699 1.9335361 1.9678535 1.9861671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 803.291 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.03704 0.33333 0.25000 158 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465767 -3.3460716 -3.3445379 -3.3440361 -3.3374144 -3.3369832 -1.9684916 -1.9683981 -1.9679758 -1.9679482 -1.9679044 -1.9678717 -1.9676475 -1.9676275 -1.9668206 -1.9667928 -1.7239752 -1.7155969 -0.8012304 -0.7684546 -0.5355167 -0.5307160 -0.5171392 -0.5162839 -0.4762418 -0.4127838 -0.2218761 -0.1732390 0.2742817 0.2777330 0.3133191 0.3148929 0.3180747 0.3282078 0.3424522 0.3594474 0.3658612 0.3820363 0.3909420 0.4253476 0.4291165 0.4795919 0.4944925 0.4979822 0.5015094 0.5187235 0.6355229 0.6454396 0.6702811 0.7014884 0.7973146 0.8231474 0.8289105 0.8328354 0.8410125 0.8506861 0.8526357 0.8554112 0.8586084 0.8603635 0.8678794 0.8723564 0.8781269 0.8822673 0.9070011 0.9172181 0.9289998 0.9361153 0.9454133 0.9877491 1.0004082 1.0398813 1.0477709 1.0936916 1.1131113 1.1505837 1.1864644 1.1972006 1.2444579 1.2604844 1.3030381 1.3340575 1.3656080 1.4371748 1.4631516 1.5332121 1.5599917 1.5952020 1.6537244 1.6983699 1.7600846 1.7913254 1.7989072 1.8393663 1.9002256 1.9164238 1.9289255 1.9572249 1.9829356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2571.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1194.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 467.600 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.33333 0.33333 159 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465771 -3.3460719 -3.3445379 -3.3440360 -3.3374148 -3.3369836 -1.9684951 -1.9683991 -1.9679824 -1.9679565 -1.9679151 -1.9678733 -1.9676503 -1.9676285 -1.9668229 -1.9668090 -1.7239746 -1.7155978 -0.8012330 -0.7684630 -0.5355505 -0.5304328 -0.5172692 -0.5162849 -0.4763612 -0.4128423 -0.2214978 -0.1735090 0.2739133 0.2801315 0.3083719 0.3132787 0.3181517 0.3280017 0.3451323 0.3605351 0.3614283 0.3855546 0.3925702 0.4258148 0.4286377 0.4797549 0.4944603 0.4978659 0.5015276 0.5175234 0.6374937 0.6490783 0.6737235 0.7005417 0.7965234 0.8227595 0.8280827 0.8332840 0.8396650 0.8514674 0.8527648 0.8551558 0.8576144 0.8606311 0.8674914 0.8737330 0.8766706 0.8815502 0.9056759 0.9134109 0.9247228 0.9384501 0.9464125 0.9912708 0.9967145 1.0346759 1.0497632 1.0912333 1.1105760 1.1442979 1.1831863 1.2023419 1.2438309 1.2566880 1.3038527 1.3441148 1.3701052 1.4442929 1.4698457 1.5519856 1.5664257 1.6050708 1.6587523 1.6928849 1.7513328 1.7641927 1.7768083 1.8483688 1.8858466 1.9051156 1.9291970 1.9508728 1.9815135 1.9926421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.1 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2388.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 1034.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.260 313.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.0, HORB = 0.0, DIAG = 5.4 K= 0.03704 0.33333 0.41667 160 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465770 -3.3460717 -3.3445383 -3.3440363 -3.3374144 -3.3369841 -1.9684961 -1.9684040 -1.9679776 -1.9679578 -1.9679147 -1.9678713 -1.9676501 -1.9676283 -1.9668250 -1.9667858 -1.7239740 -1.7155984 -0.8012332 -0.7684693 -0.5355725 -0.5302219 -0.5173697 -0.5162856 -0.4764481 -0.4128854 -0.2212179 -0.1737098 0.2735280 0.2827422 0.3035926 0.3126444 0.3182032 0.3280995 0.3484734 0.3567361 0.3612926 0.3883518 0.3932934 0.4262918 0.4281364 0.4798870 0.4944342 0.4977813 0.5015467 0.5166322 0.6390065 0.6521205 0.6759941 0.6998433 0.7959743 0.8222653 0.8279012 0.8337265 0.8388129 0.8526211 0.8533006 0.8547966 0.8563409 0.8608773 0.8673555 0.8743071 0.8754357 0.8818347 0.9052761 0.9098998 0.9215386 0.9411882 0.9470619 0.9919543 0.9953013 1.0300523 1.0542293 1.0889701 1.1082938 1.1375766 1.1796082 1.2109445 1.2437888 1.2534923 1.3031743 1.3500921 1.3728513 1.4537291 1.4692188 1.5587999 1.5822679 1.6228025 1.6645939 1.6913323 1.7225497 1.7347967 1.7755008 1.8557837 1.8758144 1.8972639 1.9307516 1.9494289 1.9813061 1.9847651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 3.7 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)) : 0.860 1148.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 607.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.1, HORB = 0.0, DIAG = 3.1 K= 0.03704 0.33333 0.50000 161 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465772 -3.3460718 -3.3445377 -3.3440357 -3.3374141 -3.3369846 -1.9684912 -1.9683991 -1.9679687 -1.9679516 -1.9679162 -1.9678689 -1.9676466 -1.9676090 -1.9668183 -1.9667886 -1.7239738 -1.7155986 -0.8012332 -0.7684706 -0.5355796 -0.5301437 -0.5174075 -0.5162850 -0.4764793 -0.4129008 -0.2211147 -0.1737838 0.2733776 0.2840295 0.3015392 0.3124340 0.3182193 0.3281631 0.3517076 0.3531348 0.3614313 0.3894988 0.3933945 0.4265543 0.4278675 0.4799414 0.4944285 0.4977520 0.5015553 0.5163027 0.6395830 0.6533207 0.6767636 0.6996015 0.7957384 0.8221360 0.8279600 0.8340935 0.8386663 0.8532122 0.8542198 0.8543326 0.8552611 0.8609045 0.8673999 0.8739559 0.8757600 0.8826885 0.9056750 0.9079631 0.9205211 0.9423667 0.9473628 0.9917556 0.9951923 1.0284858 1.0561601 1.0879812 1.1073752 1.1350177 1.1782727 1.2146565 1.2439367 1.2521986 1.3026022 1.3519319 1.3737451 1.4609077 1.4652447 1.5599738 1.5894043 1.6372154 1.6657065 1.6985809 1.7074344 1.7122349 1.7775433 1.8573118 1.8742101 1.8935316 1.9314743 1.9498776 1.9784433 1.9883053 1.9953518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3003.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1548.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 478.757 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.6 K= 0.03704 0.37037 0.00000 162 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463816 -3.3458458 -3.3447674 -3.3442344 -3.3373698 -3.3370259 -1.9684794 -1.9683925 -1.9679955 -1.9679519 -1.9679134 -1.9678805 -1.9676404 -1.9676262 -1.9668173 -1.9668100 -1.7227392 -1.7160899 -0.8012744 -0.7763015 -0.5330497 -0.5307875 -0.5177886 -0.5175678 -0.4679998 -0.4169435 -0.2150679 -0.1745838 0.2694377 0.2730773 0.3198084 0.3203810 0.3243242 0.3331041 0.3458276 0.3574420 0.3729334 0.3762911 0.3821858 0.4235668 0.4359646 0.4757848 0.4888756 0.4915374 0.4995072 0.5161925 0.6382926 0.6393820 0.6594056 0.6952237 0.8003834 0.8220776 0.8280342 0.8303026 0.8462543 0.8486478 0.8534898 0.8564475 0.8596403 0.8603444 0.8667759 0.8711198 0.8788784 0.8854916 0.9091530 0.9174213 0.9274856 0.9314718 0.9594656 0.9661168 1.0202710 1.0310759 1.0846707 1.0950448 1.1026159 1.1604938 1.1861189 1.2154129 1.2383816 1.2727746 1.3213356 1.3298622 1.3438631 1.4016423 1.4290562 1.5359339 1.5582432 1.6095309 1.6521668 1.7095681 1.7689017 1.8047463 1.8382576 1.8511962 1.9372203 1.9401592 1.9498940 1.9694987 1.9832735 1.9876079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5472.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1368.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 698.635 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.37037 0.08333 163 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3463815 -3.3458460 -3.3447672 -3.3442343 -3.3373688 -3.3370265 -1.9684812 -1.9683887 -1.9679973 -1.9679556 -1.9679026 -1.9678719 -1.9676390 -1.9676233 -1.9668130 -1.9668047 -1.7227392 -1.7160899 -0.8012754 -0.7763036 -0.5330598 -0.5307177 -0.5177892 -0.5175767 -0.4680445 -0.4169721 -0.2149590 -0.1746437 0.2693314 0.2731585 0.3195453 0.3204824 0.3234730 0.3335484 0.3444716 0.3589359 0.3711917 0.3772340 0.3834464 0.4235834 0.4358884 0.4758304 0.4888683 0.4915058 0.4994814 0.5158776 0.6388201 0.6400901 0.6603965 0.6951502 0.8003012 0.8222296 0.8280087 0.8300709 0.8455251 0.8491610 0.8534605 0.8565319 0.8598547 0.8603855 0.8667027 0.8713954 0.8789243 0.8852761 0.9079856 0.9166288 0.9288025 0.9322359 0.9535540 0.9714837 1.0186073 1.0323616 1.0796829 1.0866431 1.1125805 1.1629409 1.1843291 1.2100551 1.2399359 1.2723786 1.3237973 1.3299968 1.3452879 1.4101805 1.4302557 1.5364046 1.5590565 1.6068964 1.6536955 1.7076406 1.7686560 1.8028644 1.8319584 1.8529503 1.9340225 1.9366461 1.9482537 1.9662022 1.9770386 1.9907960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 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 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 5439.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1052.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 382.853 Mflops Seclr4(Backtransform (CPU)) : 0.070 352.160 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 4.5 K= 0.03704 0.37037 0.16667 164 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3463816 -3.3458461 -3.3447673 -3.3442341 -3.3373686 -3.3370266 -1.9684825 -1.9683894 -1.9679930 -1.9679568 -1.9678991 -1.9678728 -1.9676382 -1.9676094 -1.9668023 -1.9667915 -1.7227388 -1.7160904 -0.8012785 -0.7763106 -0.5330837 -0.5305278 -0.5177917 -0.5176047 -0.4681661 -0.4170509 -0.2146595 -0.1748092 0.2690326 0.2734020 0.3189102 0.3206345 0.3212287 0.3344752 0.3425290 0.3614853 0.3677218 0.3794170 0.3859773 0.4236209 0.4356734 0.4759646 0.4888454 0.4914193 0.4994256 0.5150123 0.6402710 0.6421389 0.6630920 0.6949245 0.7998462 0.8226726 0.8278325 0.8295631 0.8438492 0.8500757 0.8533875 0.8565071 0.8604253 0.8604697 0.8665564 0.8722323 0.8789483 0.8846789 0.9054841 0.9147715 0.9319487 0.9331151 0.9466917 0.9773814 1.0138447 1.0360666 1.0641621 1.0858169 1.1189215 1.1655645 1.1826709 1.2028680 1.2390448 1.2711245 1.3281763 1.3344204 1.3496200 1.4279530 1.4360193 1.5387871 1.5616001 1.6016648 1.6559487 1.7020731 1.7683180 1.7972852 1.8149430 1.8575265 1.9200418 1.9285488 1.9455763 1.9581072 1.9735986 1.9952830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2352.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1148.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 491.566 Mflops Seclr4(Backtransform (CPU)) : 0.080 306.905 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.37037 0.25000 165 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3463821 -3.3458464 -3.3447672 -3.3442340 -3.3373686 -3.3370272 -1.9684806 -1.9683989 -1.9679935 -1.9679592 -1.9679023 -1.9678728 -1.9676415 -1.9676104 -1.9668145 -1.9667927 -1.7227384 -1.7160910 -0.8012824 -0.7763197 -0.5331113 -0.5302695 -0.5177947 -0.5176480 -0.4683323 -0.4171583 -0.2142455 -0.1750404 0.2686185 0.2737808 0.3178361 0.3182808 0.3209473 0.3351502 0.3421534 0.3632794 0.3639240 0.3822509 0.3885822 0.4236642 0.4353614 0.4761579 0.4888148 0.4912978 0.4993504 0.5138245 0.6423021 0.6451512 0.6667366 0.6945540 0.7990478 0.8231295 0.8274695 0.8292972 0.8420092 0.8509106 0.8533813 0.8561992 0.8598936 0.8609444 0.8659454 0.8730344 0.8784624 0.8837678 0.9030317 0.9125559 0.9304584 0.9365866 0.9437283 0.9809773 1.0074700 1.0412235 1.0508168 1.0853607 1.1192046 1.1584486 1.1859499 1.2037014 1.2354608 1.2690843 1.3290108 1.3444458 1.3567538 1.4369207 1.4545352 1.5456213 1.5654556 1.5990902 1.6563396 1.6937109 1.7666792 1.7842334 1.7955397 1.8629133 1.8982543 1.9239959 1.9421299 1.9491819 1.9739272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 4.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1937.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 866.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 493.407 Mflops Seclr4(Backtransform (CPU)) : 0.030 818.413 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.5, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.37037 0.33333 166 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3463822 -3.3458463 -3.3447668 -3.3442337 -3.3373684 -3.3370272 -1.9684807 -1.9683957 -1.9679828 -1.9679556 -1.9679052 -1.9678710 -1.9676402 -1.9676098 -1.9668127 -1.9668018 -1.7227377 -1.7160918 -0.8012860 -0.7763272 -0.5331346 -0.5300102 -0.5177964 -0.5176969 -0.4684979 -0.4172660 -0.2138254 -0.1752777 0.2682092 0.2742082 0.3148355 0.3174139 0.3211504 0.3353437 0.3435361 0.3597759 0.3646373 0.3849182 0.3907928 0.4237036 0.4350314 0.4763711 0.4887840 0.4911783 0.4992903 0.5126297 0.6444499 0.6483788 0.6703622 0.6941264 0.7982033 0.8234859 0.8268354 0.8296540 0.8404131 0.8514588 0.8536097 0.8558688 0.8593870 0.8610777 0.8654032 0.8742039 0.8773925 0.8833057 0.9012537 0.9105153 0.9261589 0.9408940 0.9440408 0.9826498 1.0016634 1.0384070 1.0491676 1.0846436 1.1164289 1.1484805 1.1864421 1.2122445 1.2330503 1.2667673 1.3288810 1.3526339 1.3637828 1.4455772 1.4692504 1.5574559 1.5700709 1.6038730 1.6563604 1.6851781 1.7524861 1.7570918 1.7939001 1.8633626 1.8861928 1.9171598 1.9379222 1.9464856 1.9776152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1679.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 911.289 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.37037 0.41667 167 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3463823 -3.3458462 -3.3447667 -3.3442338 -3.3373684 -3.3370276 -1.9684826 -1.9683882 -1.9679754 -1.9679630 -1.9679083 -1.9678703 -1.9676435 -1.9676147 -1.9668157 -1.9667858 -1.7227373 -1.7160922 -0.8012891 -0.7763336 -0.5331495 -0.5298190 -0.5177966 -0.5177375 -0.4686190 -0.4173445 -0.2135142 -0.1754553 0.2679156 0.2745531 0.3125818 0.3168858 0.3212901 0.3353737 0.3456963 0.3562930 0.3652243 0.3867329 0.3922958 0.4237268 0.4347721 0.4765375 0.4887636 0.4910886 0.4992492 0.5117544 0.6461213 0.6508439 0.6729959 0.6937797 0.7976357 0.8236162 0.8262247 0.8300776 0.8393376 0.8521264 0.8539823 0.8555881 0.8586986 0.8611054 0.8652252 0.8746667 0.8761735 0.8835149 0.9003806 0.9088055 0.9228996 0.9438894 0.9449082 0.9832863 0.9979540 1.0318434 1.0538773 1.0837792 1.1135009 1.1412143 1.1862259 1.2178524 1.2343361 1.2648647 1.3281767 1.3585528 1.3668011 1.4548672 1.4748582 1.5648369 1.5775198 1.6175990 1.6577920 1.6817691 1.7236412 1.7344177 1.7996111 1.8582792 1.8853049 1.9084825 1.9394694 1.9474654 1.9799474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1506.079 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.830 346.044 Mflops Seclr4(Backtransform (CPU)) : 0.470 52.449 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 5.1 K= 0.03704 0.37037 0.50000 168 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3463822 -3.3458467 -3.3447667 -3.3442338 -3.3373681 -3.3370281 -1.9684833 -1.9683935 -1.9679669 -1.9679665 -1.9679182 -1.9678712 -1.9676437 -1.9676133 -1.9668146 -1.9667885 -1.7227371 -1.7160924 -0.8012897 -0.7763361 -0.5331546 -0.5297486 -0.5177959 -0.5177538 -0.4686638 -0.4173739 -0.2133995 -0.1755213 0.2678098 0.2746866 0.3117648 0.3166981 0.3213397 0.3353796 0.3469936 0.3545792 0.3654009 0.3873656 0.3928347 0.4237346 0.4346728 0.4765991 0.4887542 0.4910574 0.4992321 0.5114327 0.6467629 0.6517683 0.6739568 0.6936500 0.7973760 0.8236413 0.8260704 0.8302191 0.8389140 0.8523002 0.8542755 0.8552997 0.8580507 0.8610133 0.8650364 0.8748531 0.8757828 0.8836014 0.9002756 0.9079809 0.9217399 0.9450564 0.9452387 0.9834497 0.9967279 1.0293731 1.0557922 1.0833259 1.1122695 1.1386282 1.1861448 1.2189639 1.2360870 1.2640912 1.3277455 1.3612283 1.3669118 1.4594483 1.4753698 1.5666213 1.5806439 1.6296469 1.6568149 1.6832208 1.7134146 1.7176448 1.8027224 1.8562528 1.8848234 1.9054945 1.9408016 1.9491219 1.9778359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1501.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 892.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 418.155 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 4.5 K= 0.03704 0.40741 0.00000 169 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461723 -3.3456134 -3.3450026 -3.3444467 -3.3373218 -3.3370723 -1.9684588 -1.9683990 -1.9679992 -1.9679715 -1.9679027 -1.9678865 -1.9676343 -1.9675993 -1.9668182 -1.9667991 -1.7215267 -1.7167060 -0.8006483 -0.7831129 -0.5306633 -0.5295830 -0.5194651 -0.5188849 -0.4599164 -0.4224554 -0.2073616 -0.1774853 0.2658488 0.2691234 0.3228673 0.3229473 0.3259720 0.3326127 0.3514963 0.3653554 0.3704253 0.3750789 0.3824016 0.4198953 0.4428303 0.4722614 0.4838135 0.4850444 0.4987489 0.5113062 0.6405291 0.6436700 0.6581711 0.6872845 0.8024744 0.8188366 0.8260755 0.8291660 0.8475537 0.8490236 0.8543788 0.8581636 0.8605345 0.8618649 0.8655527 0.8719178 0.8785307 0.8857230 0.9046948 0.9081357 0.9282876 0.9323516 0.9589830 0.9661924 1.0313469 1.0328813 1.0734620 1.0933089 1.1101919 1.1687376 1.1861874 1.2162484 1.2371880 1.2803500 1.3313328 1.3342374 1.3419457 1.3797992 1.4487589 1.5582497 1.5648614 1.6216521 1.6562148 1.6920756 1.7600453 1.8027227 1.8473604 1.8704700 1.8961583 1.9325480 1.9567651 1.9612952 1.9855193 1.9914472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6626.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 610.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.40741 0.08333 170 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3461725 -3.3456137 -3.3450029 -3.3444465 -3.3373206 -3.3370732 -1.9684625 -1.9684020 -1.9680032 -1.9679715 -1.9679056 -1.9678844 -1.9676364 -1.9675999 -1.9668049 -1.9667995 -1.7215267 -1.7167060 -0.8006498 -0.7831164 -0.5306725 -0.5295194 -0.5194665 -0.5188774 -0.4599689 -0.4224937 -0.2072573 -0.1775228 0.2655105 0.2690924 0.3225647 0.3231260 0.3251896 0.3334206 0.3509380 0.3658311 0.3692818 0.3757112 0.3835296 0.4198094 0.4427609 0.4723079 0.4838086 0.4850134 0.4987069 0.5110316 0.6411755 0.6442763 0.6589550 0.6873514 0.8023081 0.8190963 0.8260025 0.8289187 0.8469003 0.8494654 0.8544165 0.8578720 0.8606770 0.8618244 0.8654216 0.8722139 0.8786289 0.8855479 0.9030362 0.9084187 0.9294433 0.9327771 0.9548071 0.9690270 1.0304481 1.0329675 1.0736830 1.0833088 1.1166532 1.1690879 1.1864786 1.2129564 1.2371323 1.2800496 1.3313153 1.3352761 1.3436592 1.3906203 1.4496707 1.5574867 1.5666407 1.6184577 1.6558422 1.6908612 1.7579585 1.8027686 1.8381857 1.8720267 1.8978020 1.9328815 1.9512552 1.9575360 1.9832628 1.9942422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 3.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1520.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 719.889 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.8, HNS = 3.6, HORB = 0.0, DIAG = 2.7 K= 0.03704 0.40741 0.16667 171 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3461722 -3.3456136 -3.3450033 -3.3444462 -3.3373206 -3.3370732 -1.9684675 -1.9683978 -1.9680015 -1.9679721 -1.9678992 -1.9678775 -1.9676343 -1.9676034 -1.9668051 -1.9667988 -1.7215264 -1.7167063 -0.8006543 -0.7831223 -0.5306928 -0.5293474 -0.5194685 -0.5188594 -0.4601106 -0.4225982 -0.2069702 -0.1776271 0.2647035 0.2688788 0.3219851 0.3230183 0.3239282 0.3352137 0.3497380 0.3658058 0.3677607 0.3771853 0.3861688 0.4195654 0.4425759 0.4724451 0.4837908 0.4849303 0.4986043 0.5102736 0.6429820 0.6459565 0.6611248 0.6875316 0.8020270 0.8198395 0.8260007 0.8282594 0.8453177 0.8501513 0.8543952 0.8575112 0.8608832 0.8619516 0.8650287 0.8729402 0.8786321 0.8854682 0.8999030 0.9084603 0.9318181 0.9341162 0.9488493 0.9717712 1.0241800 1.0374907 1.0662876 1.0758138 1.1221532 1.1656424 1.1888111 1.2109959 1.2343037 1.2792693 1.3316280 1.3372609 1.3533133 1.4138380 1.4525028 1.5574983 1.5707864 1.6114595 1.6536524 1.6867145 1.7518165 1.8042227 1.8176772 1.8745691 1.8932126 1.9291068 1.9430088 1.9598175 1.9800406 1.9971014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 401.646 Mflops Seclr4(Backtransform (CPU)) : 0.070 350.749 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.3 K= 0.03704 0.40741 0.25000 172 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3461725 -3.3456134 -3.3450032 -3.3444459 -3.3373207 -3.3370735 -1.9684641 -1.9683944 -1.9679909 -1.9679700 -1.9679004 -1.9678810 -1.9676319 -1.9676045 -1.9668085 -1.9667914 -1.7215262 -1.7167068 -0.8006598 -0.7831310 -0.5307126 -0.5291173 -0.5194710 -0.5188379 -0.4603052 -0.4227402 -0.2065733 -0.1777743 0.2637936 0.2683662 0.3209988 0.3219177 0.3239264 0.3373626 0.3485645 0.3630566 0.3684546 0.3789387 0.3892931 0.4191947 0.4423174 0.4726409 0.4837730 0.4848164 0.4984694 0.5092433 0.6455253 0.6482725 0.6641718 0.6877278 0.8016100 0.8209924 0.8261832 0.8273875 0.8435646 0.8505024 0.8543242 0.8571679 0.8611421 0.8623942 0.8639486 0.8735925 0.8783323 0.8853824 0.8969732 0.9081777 0.9312443 0.9376493 0.9453855 0.9726611 1.0160148 1.0434157 1.0519508 1.0767650 1.1223991 1.1570855 1.1904798 1.2180477 1.2295782 1.2781785 1.3334371 1.3402967 1.3662635 1.4387689 1.4575293 1.5618686 1.5753690 1.6058884 1.6494188 1.6793339 1.7421676 1.7883738 1.8126659 1.8648129 1.8853791 1.9277739 1.9404906 1.9593571 1.9843403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2052.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1005.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.740 277.096 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.7, HORB = 0.0, DIAG = 5.9 K= 0.03704 0.40741 0.33333 173 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3461725 -3.3456132 -3.3450031 -3.3444460 -3.3373207 -3.3370734 -1.9684646 -1.9683873 -1.9679852 -1.9679689 -1.9678986 -1.9678815 -1.9676317 -1.9676061 -1.9668007 -1.9667879 -1.7215257 -1.7167073 -0.8006645 -0.7831393 -0.5307268 -0.5288886 -0.5194722 -0.5188201 -0.4604994 -0.4228831 -0.2061706 -0.1779274 0.2630555 0.2676506 0.3198692 0.3210712 0.3241686 0.3396033 0.3476592 0.3601050 0.3691823 0.3804784 0.3921769 0.4187671 0.4420544 0.4728512 0.4837502 0.4847024 0.4983466 0.5082140 0.6482281 0.6505709 0.6673340 0.6878577 0.8013305 0.8220723 0.8259998 0.8269461 0.8419380 0.8506814 0.8545854 0.8568329 0.8611338 0.8622577 0.8633880 0.8744455 0.8775560 0.8852563 0.8948310 0.9078679 0.9280515 0.9416358 0.9450615 0.9724408 1.0086233 1.0386952 1.0508707 1.0777096 1.1193302 1.1479062 1.1923510 1.2209451 1.2328686 1.2769508 1.3355987 1.3439146 1.3761702 1.4586765 1.4644300 1.5722592 1.5776975 1.6071200 1.6460775 1.6708501 1.7294371 1.7586633 1.8200175 1.8432801 1.8841993 1.9327894 1.9413804 1.9496053 1.9935127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 2958.156 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1807.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 400.489 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.40741 0.41667 174 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3461722 -3.3456131 -3.3450027 -3.3444460 -3.3373203 -3.3370736 -1.9684648 -1.9683913 -1.9679763 -1.9679631 -1.9678990 -1.9678740 -1.9676279 -1.9676078 -1.9668091 -1.9667844 -1.7215254 -1.7167076 -0.8006690 -0.7831457 -0.5307350 -0.5287217 -0.5194732 -0.5188096 -0.4606416 -0.4229876 -0.2058719 -0.1780435 0.2626187 0.2670027 0.3191510 0.3204884 0.3243523 0.3415813 0.3469800 0.3578034 0.3696271 0.3814965 0.3942159 0.4184087 0.4418596 0.4730105 0.4837340 0.4846242 0.4982657 0.5074598 0.6503895 0.6521432 0.6697203 0.6879225 0.8012506 0.8229571 0.8251924 0.8270556 0.8406647 0.8509557 0.8547037 0.8567297 0.8612694 0.8617506 0.8633231 0.8751044 0.8768040 0.8853537 0.8938186 0.9074222 0.9251321 0.9445294 0.9454881 0.9720536 1.0040153 1.0304498 1.0555770 1.0780789 1.1158930 1.1414279 1.1949712 1.2169009 1.2419240 1.2758572 1.3367649 1.3473385 1.3808606 1.4702012 1.4710679 1.5758851 1.5854746 1.6158780 1.6452963 1.6670941 1.7134807 1.7322401 1.8140742 1.8401501 1.8821822 1.9366167 1.9406993 1.9467098 1.9976328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2976.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1488.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 547.898 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.03704 0.40741 0.50000 175 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3461725 -3.3456137 -3.3450024 -3.3444461 -3.3373196 -3.3370742 -1.9684651 -1.9683969 -1.9679714 -1.9679604 -1.9679144 -1.9678733 -1.9676309 -1.9676087 -1.9668052 -1.9667845 -1.7215252 -1.7167078 -0.8006698 -0.7831483 -0.5307379 -0.5286605 -0.5194736 -0.5188065 -0.4606936 -0.4230268 -0.2057619 -0.1780867 0.2624828 0.2667373 0.3189250 0.3202678 0.3244183 0.3424960 0.3466388 0.3568940 0.3697730 0.3818488 0.3949534 0.4182624 0.4417864 0.4730715 0.4837274 0.4845919 0.4982362 0.5071822 0.6512918 0.6526323 0.6706178 0.6879240 0.8012051 0.8233577 0.8248236 0.8271061 0.8401133 0.8510623 0.8549666 0.8566217 0.8611603 0.8613274 0.8633421 0.8751069 0.8764740 0.8853670 0.8935553 0.9071796 0.9239415 0.9456926 0.9457062 0.9718871 1.0025324 1.0273567 1.0573963 1.0780902 1.1144330 1.1391559 1.1963513 1.2149417 1.2456026 1.2753716 1.3370334 1.3488154 1.3819515 1.4729137 1.4747372 1.5759452 1.5888064 1.6247357 1.6438126 1.6683002 1.7043042 1.7201968 1.8080774 1.8437036 1.8809659 1.9323864 1.9446985 1.9478913 1.9987790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 3.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2189.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1132.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 452.908 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.6, HORB = 0.0, DIAG = 4.0 K= 0.03704 0.44444 0.00000 176 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459504 -3.3453760 -3.3452424 -3.3446698 -3.3372719 -3.3371206 -1.9684414 -1.9683820 -1.9680002 -1.9679846 -1.9679044 -1.9678816 -1.9676185 -1.9676127 -1.9668010 -1.9667885 -1.7203683 -1.7174471 -0.7992003 -0.7888063 -0.5283598 -0.5278718 -0.5212620 -0.5206764 -0.4518275 -0.4289450 -0.1998473 -0.1815174 0.2632749 0.2655841 0.3251690 0.3252353 0.3271279 0.3315413 0.3580331 0.3688720 0.3690767 0.3741225 0.3866167 0.4137350 0.4499251 0.4684934 0.4796920 0.4798156 0.4991646 0.5068932 0.6424605 0.6463335 0.6601460 0.6795332 0.8045968 0.8147793 0.8255592 0.8278575 0.8486979 0.8494069 0.8556272 0.8592539 0.8608693 0.8619323 0.8677825 0.8726337 0.8779777 0.8844179 0.9004100 0.9011960 0.9303971 0.9331300 0.9593282 0.9646260 1.0352185 1.0455676 1.0628333 1.0854438 1.1190377 1.1544070 1.2093564 1.2249211 1.2335545 1.2860544 1.3197430 1.3215114 1.3519638 1.3709410 1.4865980 1.5709875 1.5732211 1.6344286 1.6426028 1.6672780 1.7561322 1.8207593 1.8436725 1.8621588 1.8806343 1.9230383 1.9482740 1.9619133 1.9992214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1029.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.560 370.055 Mflops Seclr4(Backtransform (CPU)) : 0.070 350.749 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 4.7 K= 0.03704 0.44444 0.08333 177 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3459505 -3.3453762 -3.3452424 -3.3446698 -3.3372714 -3.3371215 -1.9684433 -1.9683852 -1.9680015 -1.9679832 -1.9679036 -1.9678857 -1.9676182 -1.9676119 -1.9668009 -1.9667940 -1.7203684 -1.7174471 -0.7992018 -0.7888085 -0.5283676 -0.5278163 -0.5212623 -0.5206552 -0.4518825 -0.4289909 -0.1997601 -0.1815241 0.2628548 0.2653747 0.3247625 0.3253737 0.3267248 0.3322770 0.3581545 0.3676503 0.3698895 0.3745174 0.3871956 0.4135688 0.4498696 0.4685172 0.4796686 0.4798207 0.4990984 0.5066780 0.6430403 0.6469733 0.6607170 0.6797424 0.8046147 0.8150642 0.8255598 0.8277088 0.8480982 0.8496959 0.8557061 0.8590142 0.8609848 0.8619903 0.8674865 0.8728539 0.8780207 0.8842757 0.8986318 0.9022151 0.9312311 0.9336103 0.9564488 0.9655582 1.0369834 1.0427789 1.0634080 1.0784024 1.1223769 1.1546930 1.2072002 1.2248597 1.2329134 1.2858963 1.3184986 1.3233923 1.3552529 1.3813659 1.4870445 1.5691951 1.5761776 1.6308720 1.6422586 1.6657392 1.7518308 1.8219085 1.8326746 1.8651175 1.8823022 1.9253676 1.9460615 1.9576938 1.9972757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for us (hamilt) : 0.6 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 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) : 3.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2324.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 887.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 638.034 Mflops Seclr4(Backtransform (CPU)) : 0.040 608.890 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.8, HORB = 0.0, DIAG = 3.3 K= 0.03704 0.44444 0.16667 178 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3459502 -3.3453764 -3.3452425 -3.3446694 -3.3372712 -3.3371211 -1.9684462 -1.9683871 -1.9679950 -1.9679725 -1.9678934 -1.9678756 -1.9676247 -1.9676062 -1.9667978 -1.9667938 -1.7203682 -1.7174473 -0.7992069 -0.7888139 -0.5283820 -0.5276688 -0.5212634 -0.5205995 -0.4520320 -0.4291144 -0.1995202 -0.1815433 0.2618184 0.2646978 0.3241909 0.3247618 0.3266628 0.3337787 0.3584864 0.3659240 0.3705337 0.3754987 0.3887922 0.4130911 0.4497166 0.4685909 0.4796170 0.4798306 0.4989326 0.5060934 0.6446617 0.6487158 0.6623168 0.6803189 0.8047408 0.8159568 0.8255227 0.8272580 0.8469099 0.8499876 0.8558359 0.8586389 0.8611266 0.8618462 0.8671527 0.8736144 0.8782929 0.8844833 0.8960626 0.9029559 0.9329674 0.9351936 0.9517058 0.9656706 1.0351486 1.0416573 1.0631467 1.0664958 1.1260884 1.1535208 1.2024149 1.2271082 1.2315335 1.2856171 1.3185824 1.3265694 1.3665168 1.4033845 1.4888112 1.5685689 1.5814057 1.6227028 1.6404864 1.6612277 1.7399750 1.8076229 1.8309526 1.8663256 1.8765061 1.9286648 1.9480800 1.9528060 1.9981753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2503.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1205.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 703.561 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.8 K= 0.03704 0.44444 0.25000 179 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3459501 -3.3453765 -3.3452426 -3.3446691 -3.3372712 -3.3371215 -1.9684450 -1.9683912 -1.9679854 -1.9679749 -1.9678943 -1.9678781 -1.9676224 -1.9676039 -1.9668046 -1.9667862 -1.7203682 -1.7174476 -0.7992138 -0.7888224 -0.5283926 -0.5274754 -0.5212635 -0.5205260 -0.4522381 -0.4292840 -0.1991892 -0.1815729 0.2605855 0.2636010 0.3234324 0.3240719 0.3269901 0.3353986 0.3589322 0.3640006 0.3710040 0.3766702 0.3910297 0.4123520 0.4495068 0.4686980 0.4795602 0.4798337 0.4987098 0.5052943 0.6469293 0.6510820 0.6645819 0.6810720 0.8049245 0.8173542 0.8255807 0.8264706 0.8454310 0.8498362 0.8556273 0.8582466 0.8610914 0.8617141 0.8664580 0.8740488 0.8782098 0.8846986 0.8936318 0.9033392 0.9332354 0.9380910 0.9482227 0.9645252 1.0251971 1.0462265 1.0506044 1.0684595 1.1257367 1.1487143 1.1996327 1.2242978 1.2386851 1.2854556 1.3213306 1.3302337 1.3805399 1.4266372 1.4930221 1.5724820 1.5878877 1.6144078 1.6370327 1.6548968 1.7235439 1.7816261 1.8405614 1.8550996 1.8645202 1.9335077 1.9488104 1.9601289 1.9979635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1908.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1201.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.840 268.111 Mflops Seclr4(Backtransform (CPU)) : 0.050 481.220 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.9, HORB = 0.0, DIAG = 5.9 K= 0.03704 0.44444 0.33333 180 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3459502 -3.3453765 -3.3452424 -3.3446694 -3.3372712 -3.3371214 -1.9684460 -1.9683906 -1.9679762 -1.9679719 -1.9678915 -1.9678812 -1.9676206 -1.9676059 -1.9667942 -1.9667865 -1.7203679 -1.7174480 -0.7992200 -0.7888309 -0.5283984 -0.5272851 -0.5212617 -0.5204550 -0.4524442 -0.4294538 -0.1988538 -0.1816068 0.2595243 0.2623491 0.3228488 0.3235454 0.3273164 0.3368724 0.3593541 0.3622068 0.3713341 0.3776899 0.3933823 0.4114732 0.4492957 0.4688084 0.4795137 0.4798302 0.4984969 0.5045002 0.6492948 0.6534132 0.6669688 0.6817779 0.8054263 0.8188513 0.8255709 0.8256899 0.8439970 0.8495686 0.8556233 0.8579048 0.8609020 0.8615516 0.8659300 0.8747193 0.8776791 0.8848326 0.8920064 0.9035929 0.9314131 0.9411786 0.9474040 0.9631621 1.0161405 1.0357436 1.0543617 1.0709434 1.1223169 1.1421570 1.2004480 1.2197151 1.2491736 1.2852812 1.3256274 1.3335960 1.3912102 1.4442642 1.5004269 1.5833697 1.5911977 1.6129696 1.6332091 1.6491649 1.7061029 1.7533953 1.8253796 1.8542046 1.8600953 1.9400899 1.9509226 1.9656308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2940.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 344.078 Mflops Seclr4(Backtransform (CPU)) : 0.050 480.249 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.6 K= 0.03704 0.44444 0.41667 181 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3459504 -3.3453764 -3.3452423 -3.3446694 -3.3372708 -3.3371211 -1.9684449 -1.9683938 -1.9679745 -1.9679607 -1.9678909 -1.9678773 -1.9676204 -1.9676088 -1.9667908 -1.9667781 -1.7203677 -1.7174482 -0.7992246 -0.7888369 -0.5284006 -0.5271464 -0.5212600 -0.5204043 -0.4525947 -0.4295783 -0.1986054 -0.1816343 0.2588622 0.2613294 0.3226316 0.3231015 0.3275409 0.3379456 0.3595852 0.3609624 0.3715341 0.3783584 0.3952240 0.4106938 0.4491403 0.4688892 0.4794891 0.4798249 0.4983508 0.5039197 0.6511052 0.6550661 0.6688087 0.6822443 0.8059485 0.8200614 0.8248405 0.8256690 0.8429308 0.8494787 0.8557606 0.8576707 0.8608038 0.8613110 0.8656386 0.8747300 0.8773146 0.8849354 0.8912938 0.9036755 0.9292455 0.9433247 0.9478573 0.9624308 1.0102748 1.0268608 1.0586290 1.0725132 1.1186273 1.1370189 1.2033344 1.2153982 1.2577309 1.2849450 1.3294427 1.3359877 1.3964420 1.4536925 1.5082573 1.5885035 1.5997268 1.6184142 1.6309508 1.6481985 1.6905528 1.7269870 1.8031556 1.8496739 1.8702429 1.9438830 1.9536703 1.9661690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 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) : 0.2 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2678.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1220.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 446.495 Mflops Seclr4(Backtransform (CPU)) : 0.100 239.155 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.03704 0.44444 0.50000 182 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3459506 -3.3453760 -3.3452420 -3.3446691 -3.3372700 -3.3371214 -1.9684459 -1.9683937 -1.9679771 -1.9679514 -1.9678877 -1.9678740 -1.9676146 -1.9676138 -1.9667995 -1.9667735 -1.7203676 -1.7174483 -0.7992264 -0.7888397 -0.5284014 -0.5270959 -0.5212589 -0.5203864 -0.4526500 -0.4296240 -0.1985138 -0.1816450 0.2586501 0.2609279 0.3226760 0.3228410 0.3276211 0.3383479 0.3595840 0.3605825 0.3716022 0.3785885 0.3959368 0.4103640 0.4490837 0.4689198 0.4794833 0.4798220 0.4982988 0.5037057 0.6517914 0.6556575 0.6695069 0.6824132 0.8062324 0.8205552 0.8244982 0.8256827 0.8424725 0.8494691 0.8558153 0.8576078 0.8606475 0.8612253 0.8655931 0.8745813 0.8772773 0.8851295 0.8911584 0.9037260 0.9282897 0.9440190 0.9481952 0.9622719 1.0083620 1.0235860 1.0601946 1.0729961 1.1171074 1.1351364 1.2053753 1.2130060 1.2610722 1.2847278 1.3309109 1.3369251 1.3977720 1.4564351 1.5115759 1.5873285 1.6075036 1.6227776 1.6292259 1.6509179 1.6831399 1.7142103 1.7942231 1.8474460 1.8752496 1.9440707 1.9548541 1.9666792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1543.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 646.057 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.03704 0.48148 0.00000 183 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457196 -3.3454831 -3.3451380 -3.3449012 -3.3372219 -3.3371703 -1.9684302 -1.9684144 -1.9679993 -1.9679959 -1.9678995 -1.9678964 -1.9676243 -1.9676150 -1.9668094 -1.9667867 -1.7192897 -1.7183113 -0.7968047 -0.7933611 -0.5263539 -0.5261233 -0.5229016 -0.5225705 -0.4438535 -0.4361586 -0.1928582 -0.1866786 0.2623271 0.2631612 0.3265355 0.3266645 0.3282828 0.3299908 0.3642248 0.3678780 0.3691057 0.3714547 0.3956996 0.4053960 0.4569578 0.4634181 0.4770218 0.4773346 0.5006947 0.5032929 0.6444938 0.6460695 0.6653854 0.6721310 0.8072400 0.8105908 0.8258733 0.8267326 0.8492596 0.8494471 0.8569449 0.8588136 0.8606154 0.8610310 0.8716047 0.8732475 0.8775749 0.8802848 0.8977848 0.8985930 0.9319672 0.9327402 0.9605707 0.9624724 1.0417824 1.0496236 1.0619860 1.0740966 1.1292297 1.1409887 1.2209347 1.2279673 1.2495107 1.2771282 1.3071754 1.3125164 1.3607229 1.3669052 1.5304521 1.5639877 1.5853128 1.6080287 1.6466640 1.6567936 1.7705083 1.8019897 1.8455380 1.8682700 1.8785566 1.8982702 1.9630208 1.9720864 1.9819806 1.9860585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1679.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 930.542 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.03704 0.48148 0.08333 184 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3457196 -3.3454825 -3.3451380 -3.3449009 -3.3372211 -3.3371711 -1.9684280 -1.9684125 -1.9679999 -1.9679938 -1.9678923 -1.9678880 -1.9676211 -1.9676023 -1.9667985 -1.9667935 -1.7192898 -1.7183112 -0.7968066 -0.7933634 -0.5263539 -0.5260855 -0.5228958 -0.5225417 -0.4439072 -0.4362088 -0.1927976 -0.1866506 0.2619108 0.2628157 0.3260923 0.3263584 0.3285803 0.3305722 0.3645545 0.3674977 0.3694018 0.3719471 0.3957188 0.4052309 0.4569196 0.4634051 0.4770263 0.4773474 0.5005927 0.5031430 0.6450430 0.6466595 0.6658362 0.6724758 0.8074441 0.8108966 0.8258261 0.8266334 0.8490327 0.8495752 0.8569820 0.8586613 0.8607230 0.8613438 0.8714327 0.8732823 0.8777756 0.8803595 0.8972496 0.8987476 0.9327041 0.9334032 0.9588543 0.9619565 1.0434480 1.0502020 1.0588259 1.0689976 1.1308579 1.1417526 1.2181515 1.2258630 1.2509859 1.2774315 1.3077750 1.3134770 1.3659818 1.3746452 1.5308350 1.5643286 1.5860192 1.6083088 1.6434642 1.6540575 1.7652018 1.7955297 1.8488671 1.8685658 1.8780139 1.8969323 1.9631549 1.9709500 1.9824255 1.9944445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 3.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2352.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1176.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 477.318 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.2, HNS = 4.3, HORB = 0.0, DIAG = 3.8 K= 0.03704 0.48148 0.16667 185 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3457192 -3.3454824 -3.3451380 -3.3449010 -3.3372212 -3.3371712 -1.9684259 -1.9684109 -1.9679968 -1.9679892 -1.9678949 -1.9678903 -1.9676202 -1.9676035 -1.9667986 -1.9667918 -1.7192897 -1.7183112 -0.7968115 -0.7933687 -0.5263492 -0.5259867 -0.5228782 -0.5224658 -0.4440549 -0.4363470 -0.1926315 -0.1865751 0.2608234 0.2618428 0.3254380 0.3256174 0.3292568 0.3316720 0.3652403 0.3669828 0.3698426 0.3732797 0.3957937 0.4047471 0.4568105 0.4633725 0.4770399 0.4773713 0.5003229 0.5027293 0.6465767 0.6482771 0.6670630 0.6733969 0.8079485 0.8117312 0.8256954 0.8262852 0.8481910 0.8492501 0.8570611 0.8584551 0.8606242 0.8612807 0.8710457 0.8734350 0.8779255 0.8805125 0.8962521 0.8988143 0.9342667 0.9350838 0.9553065 0.9599938 1.0454615 1.0473649 1.0564999 1.0580460 1.1326297 1.1419747 1.2128110 1.2214830 1.2552458 1.2789233 1.3098266 1.3160196 1.3798118 1.3922960 1.5327475 1.5663551 1.5882454 1.6090248 1.6352753 1.6466809 1.7510643 1.7792589 1.8563486 1.8652075 1.8730488 1.8980944 1.9597330 1.9683251 1.9936237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2728.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1423.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 523.791 Mflops Seclr4(Backtransform (CPU)) : 0.040 605.172 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.03704 0.48148 0.25000 186 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3457188 -3.3454824 -3.3451380 -3.3449012 -3.3372212 -3.3371708 -1.9684282 -1.9684103 -1.9679825 -1.9679739 -1.9678917 -1.9678887 -1.9676203 -1.9676077 -1.9668052 -1.9667827 -1.7192898 -1.7183113 -0.7968194 -0.7933764 -0.5263392 -0.5258596 -0.5228496 -0.5223628 -0.4442576 -0.4365362 -0.1924034 -0.1864730 0.2594285 0.2604746 0.3248165 0.3250295 0.3299452 0.3327786 0.3652192 0.3672711 0.3703714 0.3750038 0.3959905 0.4039999 0.4566596 0.4633274 0.4770626 0.4774050 0.4999601 0.5021719 0.6487075 0.6504952 0.6687823 0.6746558 0.8088374 0.8130768 0.8254555 0.8257935 0.8471003 0.8485722 0.8569685 0.8581769 0.8603950 0.8608227 0.8706223 0.8736394 0.8782502 0.8807628 0.8953098 0.8988474 0.9355044 0.9373139 0.9520773 0.9575107 1.0342395 1.0421612 1.0542680 1.0608159 1.1312096 1.1391939 1.2093725 1.2178357 1.2617417 1.2816589 1.3133861 1.3195159 1.3957374 1.4114479 1.5379814 1.5725879 1.5923578 1.6099006 1.6251976 1.6369458 1.7319838 1.7580860 1.8480031 1.8526713 1.8766053 1.9083711 1.9582097 1.9673205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2487.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.140 309.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 426.974 Mflops Seclr4(Backtransform (CPU)) : 0.060 400.207 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.7, HORB = 0.0, DIAG = 6.4 K= 0.03704 0.48148 0.33333 187 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3457189 -3.3454821 -3.3451379 -3.3449010 -3.3372209 -3.3371707 -1.9684270 -1.9684133 -1.9679696 -1.9679649 -1.9678882 -1.9678836 -1.9676169 -1.9676053 -1.9667877 -1.9667852 -1.7192897 -1.7183116 -0.7968264 -0.7933849 -0.5263265 -0.5257376 -0.5228169 -0.5222611 -0.4444605 -0.4367264 -0.1921737 -0.1863724 0.2581225 0.2590725 0.3243966 0.3246270 0.3305057 0.3337014 0.3646204 0.3678987 0.3711175 0.3765929 0.3963639 0.4031009 0.4565121 0.4632837 0.4770943 0.4774377 0.4996063 0.5016157 0.6508911 0.6527295 0.6705418 0.6759013 0.8100619 0.8146219 0.8251561 0.8252546 0.8460895 0.8480517 0.8568453 0.8579099 0.8601653 0.8605829 0.8701883 0.8735242 0.8784505 0.8809606 0.8947333 0.8988636 0.9354043 0.9390708 0.9507655 0.9558625 1.0235878 1.0303913 1.0590586 1.0646432 1.1272467 1.1343111 1.2088372 1.2155717 1.2690236 1.2846127 1.3178517 1.3231381 1.4077866 1.4258602 1.5470239 1.5852844 1.5982803 1.6110226 1.6171727 1.6276615 1.7113543 1.7346037 1.8256726 1.8355855 1.8908869 1.9211889 1.9598843 1.9694194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2156.220 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1212.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 394.430 Mflops Seclr4(Backtransform (CPU)) : 0.050 480.249 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 4.3 K= 0.03704 0.48148 0.41667 188 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3457192 -3.3454822 -3.3451373 -3.3449011 -3.3372208 -3.3371708 -1.9684302 -1.9684114 -1.9679741 -1.9679651 -1.9678847 -1.9678830 -1.9676078 -1.9676047 -1.9667874 -1.9667845 -1.7192897 -1.7183117 -0.7968317 -0.7933909 -0.5263166 -0.5256507 -0.5227899 -0.5221863 -0.4446099 -0.4368656 -0.1920044 -0.1863000 0.2572258 0.2580202 0.3242105 0.3243593 0.3308680 0.3343189 0.3641200 0.3682156 0.3718517 0.3776621 0.3968351 0.4022707 0.4564044 0.4632538 0.4771225 0.4774585 0.4993512 0.5012070 0.6525330 0.6543727 0.6718631 0.6767991 0.8110337 0.8158601 0.8246173 0.8250064 0.8452071 0.8474743 0.8568585 0.8576171 0.8602023 0.8603580 0.8696061 0.8730682 0.8785338 0.8810378 0.8944942 0.8989115 0.9343856 0.9396091 0.9509661 0.9555097 1.0163528 1.0219809 1.0625840 1.0672756 1.1233802 1.1300513 1.2099416 1.2138862 1.2748703 1.2866666 1.3218164 1.3258631 1.4139035 1.4334711 1.5558590 1.6005708 1.6019607 1.6124379 1.6181833 1.6225097 1.6922016 1.7116220 1.8064683 1.8224599 1.9031732 1.9305797 1.9622738 1.9718035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.0 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)) : 0.650 1520.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 748.521 Mflops Seclr4(Backtransform (CPU)) : 0.040 607.610 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03704 0.48148 0.50000 189 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3457194 -3.3454828 -3.3451373 -3.3449012 -3.3372216 -3.3371710 -1.9684325 -1.9684145 -1.9679905 -1.9679706 -1.9678911 -1.9678888 -1.9676088 -1.9676077 -1.9668006 -1.9667891 -1.7192898 -1.7183118 -0.7968350 -0.7933936 -0.5263130 -0.5256199 -0.5227798 -0.5221595 -0.4446650 -0.4369172 -0.1919424 -0.1862737 0.2569137 0.2576249 0.3242022 0.3242181 0.3309931 0.3345369 0.3639315 0.3682965 0.3721548 0.3780309 0.3970743 0.4019011 0.4563617 0.4632375 0.4771322 0.4774673 0.4992570 0.5010574 0.6531327 0.6549602 0.6723488 0.6771180 0.8113469 0.8163078 0.8243127 0.8247909 0.8446978 0.8470531 0.8566561 0.8574731 0.8600241 0.8602566 0.8692533 0.8726026 0.8785849 0.8810927 0.8943651 0.8988631 0.9337135 0.9395450 0.9511799 0.9555451 1.0137387 1.0188849 1.0638210 1.0681527 1.1218189 1.1284043 1.2109426 1.2128244 1.2771449 1.2873364 1.3234523 1.3268658 1.4155455 1.4356342 1.5593024 1.6002998 1.6075421 1.6138578 1.6228947 1.6238978 1.6828133 1.6997580 1.7989509 1.8175888 1.9081324 1.9338213 1.9632963 1.9727790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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)) : 0.130 2618.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1438.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 642.231 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.07407 0.00000 190 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473690 -3.3471026 -3.3434822 -3.3432181 -3.3376195 -3.3367939 -1.9686272 -1.9684474 -1.9679203 -1.9679112 -1.9678738 -1.9678475 -1.9676931 -1.9676705 -1.9668659 -1.9668379 -1.7302873 -1.7144800 -0.7951994 -0.7084003 -0.5486347 -0.5304657 -0.5157615 -0.5152058 -0.5115644 -0.4186544 -0.2520475 -0.1724621 0.2529199 0.2811717 0.2892591 0.3045209 0.3059706 0.3378840 0.3402310 0.3477765 0.3951883 0.4009322 0.4073878 0.4093443 0.4168182 0.4909246 0.5242351 0.5301207 0.5377477 0.5427701 0.5832472 0.6818475 0.7191650 0.7319056 0.7713212 0.8120934 0.8359522 0.8369671 0.8459221 0.8494674 0.8496554 0.8570394 0.8581604 0.8614908 0.8634440 0.8674200 0.8755743 0.8774283 0.8778625 0.8822670 0.9182099 0.9439284 0.9659697 0.9969136 1.0075240 1.0440355 1.0649162 1.0674770 1.1084730 1.1089902 1.1098406 1.2158092 1.2335113 1.2567762 1.2649820 1.3700140 1.3907771 1.4509961 1.4686217 1.5117480 1.5523768 1.5583236 1.5769053 1.5999968 1.6772297 1.7043586 1.7579825 1.7624463 1.8916695 1.8955934 1.9177073 1.9460810 1.9492434 1.9712632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 Time for us (hamilt) : 0.5 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 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) : 0.8 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)) : 1.120 919.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 357.743 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 5.1 K= 0.07407 0.07407 0.08333 191 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473690 -3.3471022 -3.3434822 -3.3432190 -3.3376185 -3.3367939 -1.9686296 -1.9684540 -1.9679301 -1.9679230 -1.9678649 -1.9678604 -1.9677041 -1.9676735 -1.9668600 -1.9668250 -1.7302869 -1.7144802 -0.7951911 -0.7084030 -0.5486654 -0.5304658 -0.5159756 -0.5150795 -0.5115651 -0.4184040 -0.2523219 -0.1722936 0.2499913 0.2841577 0.2891970 0.3041834 0.3056872 0.3380492 0.3411499 0.3484668 0.3950220 0.3990557 0.4032901 0.4132392 0.4181837 0.4911169 0.5242288 0.5309031 0.5377702 0.5429683 0.5832968 0.6790674 0.7177435 0.7329081 0.7723039 0.8114753 0.8354557 0.8377298 0.8450407 0.8501717 0.8502545 0.8571205 0.8573469 0.8623683 0.8636965 0.8673935 0.8758624 0.8777371 0.8782393 0.8818575 0.9170449 0.9441226 0.9656461 0.9983224 1.0034744 1.0476231 1.0599093 1.0683801 1.1096692 1.1097882 1.1117054 1.2098688 1.2372158 1.2551422 1.2623063 1.3698246 1.3953240 1.4461095 1.4698076 1.5198629 1.5506980 1.5642237 1.5772904 1.6013955 1.6768850 1.7015872 1.7579808 1.7622256 1.8831573 1.8891640 1.9116966 1.9500400 1.9501015 1.9770878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3827.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1781.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 569.347 Mflops Seclr4(Backtransform (CPU)) : 0.270 95.587 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.4 K= 0.07407 0.07407 0.16667 192 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473696 -3.3471024 -3.3434818 -3.3432187 -3.3376179 -3.3367946 -1.9686287 -1.9684656 -1.9679411 -1.9679378 -1.9678623 -1.9678559 -1.9676926 -1.9676646 -1.9668651 -1.9668262 -1.7302861 -1.7144812 -0.7951756 -0.7084069 -0.5487497 -0.5304652 -0.5163928 -0.5149025 -0.5115660 -0.4177209 -0.2530699 -0.1718374 0.2438354 0.2890264 0.2904387 0.3033114 0.3049825 0.3383424 0.3437220 0.3504691 0.3941093 0.3947091 0.3990180 0.4173876 0.4210550 0.4916441 0.5242222 0.5331059 0.5378324 0.5435204 0.5834342 0.6721807 0.7141129 0.7346683 0.7748027 0.8097393 0.8350720 0.8391049 0.8446448 0.8517104 0.8517509 0.8572566 0.8575563 0.8633035 0.8640470 0.8677899 0.8761596 0.8784079 0.8804084 0.8813585 0.9140674 0.9448308 0.9650435 0.9948981 1.0021952 1.0508270 1.0541081 1.0665293 1.1120982 1.1149960 1.1160338 1.1990936 1.2405923 1.2501973 1.2548940 1.3692552 1.4086463 1.4394010 1.4731387 1.5334025 1.5495199 1.5788262 1.5795217 1.6067682 1.6751833 1.6937960 1.7580511 1.7597863 1.8629476 1.8735030 1.9021789 1.9506687 1.9549351 1.9868362 1.9991764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3516.593 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1286.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 666.653 Mflops Seclr4(Backtransform (CPU)) : 0.050 523.344 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.07407 0.25000 193 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473697 -3.3471022 -3.3434825 -3.3432193 -3.3376183 -3.3367964 -1.9686606 -1.9684595 -1.9679583 -1.9679318 -1.9678723 -1.9678711 -1.9676939 -1.9676714 -1.9669010 -1.9668353 -1.7302851 -1.7144829 -0.7951566 -0.7084061 -0.5488681 -0.5304641 -0.5168449 -0.5147723 -0.5115675 -0.4167890 -0.2540870 -0.1712234 0.2374824 0.2887854 0.2968438 0.3022309 0.3042719 0.3384836 0.3474980 0.3534382 0.3893950 0.3911597 0.3970466 0.4207603 0.4239867 0.4923737 0.5241997 0.5363298 0.5379163 0.5442946 0.5836255 0.6638076 0.7095733 0.7354089 0.7778478 0.8070868 0.8346638 0.8395601 0.8466569 0.8529772 0.8529928 0.8571403 0.8581132 0.8638632 0.8639648 0.8684442 0.8759143 0.8792657 0.8804446 0.8839511 0.9099003 0.9466075 0.9650206 0.9855826 1.0070648 1.0406946 1.0587713 1.0620479 1.1153268 1.1202826 1.1269291 1.1878370 1.2396409 1.2397181 1.2467427 1.3682800 1.4227275 1.4446500 1.4774421 1.5402032 1.5525123 1.5819417 1.5955272 1.6222619 1.6706984 1.6822620 1.7501859 1.7584687 1.8313524 1.8672779 1.8973582 1.9506343 1.9530137 1.9905458 1.9978544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.5 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2330.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 1152.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 477.257 Mflops Seclr4(Backtransform (CPU)) : 0.050 521.289 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.8, HORB = 0.0, DIAG = 4.0 K= 0.07407 0.07407 0.33333 194 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473690 -3.3471024 -3.3434825 -3.3432191 -3.3376183 -3.3367966 -1.9686606 -1.9684583 -1.9679581 -1.9679437 -1.9678716 -1.9678586 -1.9676941 -1.9676671 -1.9669035 -1.9668489 -1.7302838 -1.7144843 -0.7951357 -0.7084052 -0.5489857 -0.5304634 -0.5172420 -0.5146895 -0.5115683 -0.4158550 -0.2550990 -0.1706194 0.2323219 0.2885568 0.3009777 0.3012512 0.3048237 0.3384028 0.3518705 0.3566296 0.3839537 0.3874514 0.3965776 0.4232120 0.4263487 0.4931155 0.5241884 0.5380092 0.5398741 0.5450904 0.5838274 0.6560672 0.7054274 0.7348714 0.7806033 0.8049690 0.8345250 0.8394458 0.8505438 0.8543151 0.8543206 0.8573024 0.8588071 0.8635527 0.8646468 0.8701871 0.8757390 0.8793423 0.8805677 0.8875690 0.9052848 0.9490008 0.9662343 0.9775278 1.0118268 1.0317483 1.0562460 1.0611805 1.1187780 1.1248721 1.1433622 1.1778467 1.2234440 1.2363305 1.2404215 1.3670763 1.4251622 1.4708834 1.4815615 1.5413270 1.5590300 1.5868723 1.6037405 1.6472907 1.6635885 1.6693510 1.7307653 1.7592400 1.8036016 1.8699030 1.8992259 1.9474636 1.9503217 1.9856838 1.9922399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 840.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.300 449.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 420.067 Mflops Seclr4(Backtransform (CPU)) : 0.040 645.214 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 6.1 K= 0.07407 0.07407 0.41667 195 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473682 -3.3471028 -3.3434816 -3.3432186 -3.3376181 -3.3367966 -1.9686482 -1.9684466 -1.9679458 -1.9679453 -1.9678729 -1.9678389 -1.9676795 -1.9676643 -1.9669033 -1.9668484 -1.7302826 -1.7144853 -0.7951199 -0.7084037 -0.5490718 -0.5304612 -0.5175128 -0.5146434 -0.5115682 -0.4151699 -0.2558371 -0.1701834 0.2290101 0.2883931 0.3005858 0.3015077 0.3073923 0.3382165 0.3559039 0.3591347 0.3793022 0.3846740 0.3964472 0.4246909 0.4278616 0.4936706 0.5241870 0.5380759 0.5427470 0.5456560 0.5839775 0.6506022 0.7025711 0.7338825 0.7825110 0.8037865 0.8344366 0.8393122 0.8534656 0.8553933 0.8561257 0.8577158 0.8589896 0.8629241 0.8654688 0.8724656 0.8758327 0.8781292 0.8820074 0.8903678 0.9011226 0.9515692 0.9682557 0.9718591 1.0153858 1.0256009 1.0510725 1.0621538 1.1214859 1.1282367 1.1628637 1.1707869 1.2043294 1.2331022 1.2359468 1.3660813 1.4255976 1.4844136 1.4985822 1.5440362 1.5622998 1.5922357 1.6089641 1.6561085 1.6583638 1.6619338 1.7157506 1.7601338 1.7838936 1.8775288 1.9052758 1.9426633 1.9495164 1.9768457 1.9820162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 1.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3884.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1942.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 678.817 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.07407 0.50000 196 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473684 -3.3471031 -3.3434820 -3.3432183 -3.3376184 -3.3367972 -1.9686467 -1.9684468 -1.9679644 -1.9679516 -1.9678878 -1.9678390 -1.9676917 -1.9676675 -1.9669026 -1.9668857 -1.7302824 -1.7144858 -0.7951155 -0.7084037 -0.5491039 -0.5304610 -0.5176097 -0.5146301 -0.5115678 -0.4149198 -0.2561070 -0.1700251 0.2278714 0.2883322 0.3003498 0.3014399 0.3085496 0.3381159 0.3577625 0.3600960 0.3772448 0.3836313 0.3964144 0.4251773 0.4283723 0.4938715 0.5241864 0.5381029 0.5438943 0.5458165 0.5840341 0.6486061 0.7015459 0.7334047 0.7831879 0.8030907 0.8343250 0.8391144 0.8538897 0.8556179 0.8569996 0.8582976 0.8588675 0.8622563 0.8657107 0.8737069 0.8757022 0.8770432 0.8819858 0.8915712 0.8990522 0.9528428 0.9692244 0.9693250 1.0167212 1.0233401 1.0488686 1.0623185 1.1225329 1.1294736 1.1681836 1.1824289 1.1848827 1.2318022 1.2342631 1.3656146 1.4257791 1.4854167 1.5103004 1.5493464 1.5600834 1.5947480 1.6113357 1.6526217 1.6548249 1.6591702 1.7165176 1.7604569 1.7750334 1.8819081 1.9090491 1.9408316 1.9487383 1.9723342 1.9761342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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)) : 0.110 3112.860 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1630.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 516.852 Mflops Seclr4(Backtransform (CPU)) : 0.050 509.040 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.4 K= 0.07407 0.11111 0.00000 197 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473680 -3.3469727 -3.3436137 -3.3432233 -3.3376040 -3.3368071 -1.9686226 -1.9684539 -1.9679211 -1.9679172 -1.9678720 -1.9678624 -1.9676916 -1.9676710 -1.9668505 -1.9668244 -1.7297739 -1.7144926 -0.7959279 -0.7151075 -0.5496083 -0.5239165 -0.5181049 -0.5140817 -0.5122718 -0.4153456 -0.2504024 -0.1721726 0.2564550 0.2804680 0.2912392 0.3047559 0.3069194 0.3376504 0.3414591 0.3503918 0.3941515 0.3962811 0.4049414 0.4072988 0.4181337 0.4911437 0.5220886 0.5304648 0.5315551 0.5360093 0.5874967 0.6815106 0.7035600 0.7266917 0.7777538 0.8187237 0.8334090 0.8381567 0.8470065 0.8493154 0.8497681 0.8559873 0.8574188 0.8636071 0.8672443 0.8673711 0.8757925 0.8785454 0.8823774 0.8825931 0.9273831 0.9484887 0.9668198 0.9923147 1.0161054 1.0370999 1.0551336 1.0586979 1.1086361 1.1148110 1.1201972 1.2260466 1.2288774 1.2593595 1.2632678 1.3498259 1.4030835 1.4356876 1.4738964 1.5014689 1.5516449 1.5586286 1.5900516 1.6210973 1.6657250 1.7235759 1.7567302 1.7907845 1.8812418 1.9067889 1.9234042 1.9490240 1.9635012 1.9670671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for legendre (hamilt) : 0.5 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) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2641.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1226.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.670 294.162 Mflops Seclr4(Backtransform (CPU)) : 0.070 364.321 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.9, HORB = 0.0, DIAG = 5.7 K= 0.07407 0.11111 0.08333 198 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473681 -3.3469726 -3.3436137 -3.3432233 -3.3376036 -3.3368073 -1.9686203 -1.9684555 -1.9679368 -1.9679243 -1.9678726 -1.9678605 -1.9677003 -1.9676710 -1.9668559 -1.9668215 -1.7297736 -1.7144929 -0.7959226 -0.7151080 -0.5496464 -0.5239317 -0.5180676 -0.5141590 -0.5122717 -0.4151413 -0.2506239 -0.1720432 0.2535978 0.2833609 0.2912009 0.3045000 0.3066928 0.3374987 0.3422315 0.3512241 0.3928927 0.3957302 0.4019964 0.4105053 0.4189406 0.4912922 0.5220860 0.5311327 0.5315890 0.5362297 0.5875620 0.6786399 0.7032152 0.7275263 0.7787207 0.8180917 0.8335054 0.8385280 0.8461977 0.8495739 0.8505402 0.8561882 0.8570738 0.8638623 0.8672312 0.8676739 0.8756066 0.8790192 0.8821445 0.8835989 0.9257249 0.9487476 0.9660366 0.9946313 1.0118948 1.0394925 1.0505697 1.0609039 1.1102847 1.1154306 1.1209149 1.2151485 1.2384228 1.2577555 1.2610810 1.3497553 1.4057753 1.4326731 1.4729976 1.5109231 1.5521811 1.5620874 1.5916386 1.6219734 1.6656592 1.7208846 1.7567301 1.7903531 1.8735997 1.9020693 1.9158438 1.9484629 1.9595049 1.9750874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 Time for us (hamilt) : 0.4 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3131.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1542.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 478.409 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.884 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.6, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.11111 0.16667 199 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473683 -3.3469727 -3.3436135 -3.3432234 -3.3376034 -3.3368081 -1.9686199 -1.9684540 -1.9679462 -1.9679258 -1.9678738 -1.9678628 -1.9676957 -1.9676667 -1.9668633 -1.9668308 -1.7297728 -1.7144940 -0.7959098 -0.7151067 -0.5497511 -0.5239734 -0.5179587 -0.5143777 -0.5122709 -0.4145828 -0.2512282 -0.1716921 0.2477300 0.2890302 0.2914192 0.3038387 0.3061252 0.3368828 0.3445399 0.3534881 0.3896069 0.3934930 0.3996934 0.4142347 0.4208738 0.4917009 0.5220789 0.5316526 0.5330055 0.5368837 0.5877420 0.6721182 0.7013359 0.7292895 0.7813836 0.8161739 0.8336263 0.8397503 0.8451676 0.8506462 0.8520909 0.8565850 0.8571763 0.8640840 0.8670633 0.8680159 0.8755390 0.8798022 0.8821565 0.8858915 0.9215408 0.9498603 0.9645882 0.9996509 1.0040236 1.0419871 1.0423644 1.0633027 1.1134524 1.1175680 1.1246015 1.2034569 1.2442044 1.2524472 1.2563617 1.3497589 1.4118658 1.4312492 1.4738999 1.5263734 1.5546465 1.5726406 1.5979522 1.6251410 1.6647280 1.7130674 1.7570126 1.7858197 1.8613921 1.8788370 1.9043579 1.9465719 1.9547965 1.9866358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 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) : 2.8 Wall Time for VxV (hns) : 0.2 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3122.124 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1537.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 549.494 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.1, HORB = 0.0, DIAG = 3.3 K= 0.07407 0.11111 0.25000 200 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473682 -3.3469725 -3.3436134 -3.3432230 -3.3376032 -3.3368094 -1.9686286 -1.9684511 -1.9679452 -1.9679304 -1.9678728 -1.9678648 -1.9676862 -1.9676600 -1.9668867 -1.9668304 -1.7297718 -1.7144954 -0.7958928 -0.7151077 -0.5498953 -0.5240303 -0.5177905 -0.5146923 -0.5122697 -0.4138200 -0.2520510 -0.1712184 0.2417534 0.2904094 0.2960833 0.3030432 0.3055214 0.3357272 0.3480914 0.3566121 0.3851220 0.3900565 0.3989444 0.4172874 0.4231040 0.4922664 0.5220672 0.5317536 0.5355493 0.5379314 0.5879974 0.6649110 0.6979815 0.7304300 0.7848313 0.8134477 0.8338459 0.8414821 0.8452304 0.8521610 0.8534638 0.8568637 0.8579048 0.8639261 0.8667352 0.8691106 0.8754606 0.8799581 0.8824053 0.8894589 0.9160356 0.9512789 0.9637109 0.9939686 1.0075129 1.0329139 1.0419966 1.0648287 1.1144192 1.1214543 1.1343025 1.1929396 1.2387369 1.2458815 1.2532456 1.3499964 1.4128717 1.4452606 1.4767393 1.5357357 1.5603575 1.5854661 1.6125319 1.6331840 1.6615663 1.7012735 1.7572567 1.7700294 1.8422690 1.8588772 1.8981312 1.9444324 1.9496307 1.9901295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2482.359 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1489.415 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.050 514.098 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.6 K= 0.07407 0.11111 0.33333 201 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473683 -3.3469729 -3.3436137 -3.3432231 -3.3376035 -3.3368100 -1.9686340 -1.9684500 -1.9679543 -1.9679447 -1.9678849 -1.9678620 -1.9676903 -1.9676549 -1.9668877 -1.9668407 -1.7297706 -1.7144969 -0.7958750 -0.7151079 -0.5500394 -0.5240872 -0.5175884 -0.5150372 -0.5122695 -0.4130561 -0.2528711 -0.1707512 0.2369164 0.2902342 0.3005968 0.3025910 0.3055998 0.3341742 0.3523451 0.3598064 0.3801453 0.3868822 0.3987173 0.4194895 0.4250233 0.4928423 0.5220541 0.5318411 0.5377635 0.5394954 0.5882575 0.6588041 0.6943899 0.7302956 0.7884052 0.8105261 0.8339290 0.8418774 0.8478865 0.8533584 0.8546600 0.8567855 0.8584228 0.8634003 0.8665173 0.8710023 0.8751800 0.8793228 0.8829760 0.8932229 0.9103131 0.9529496 0.9641829 0.9860585 1.0136583 1.0247828 1.0397693 1.0650345 1.1146279 1.1248128 1.1493370 1.1843048 1.2242715 1.2404590 1.2511765 1.3501407 1.4116051 1.4678921 1.4811363 1.5411524 1.5681042 1.5950620 1.6246566 1.6492861 1.6616235 1.6879304 1.7389792 1.7606014 1.8080132 1.8644300 1.8991361 1.9422823 1.9437855 1.9831454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.1 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 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)) : 0.100 3485.595 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 514.479 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.112 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.5 K= 0.07407 0.11111 0.41667 202 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473677 -3.3469733 -3.3436136 -3.3432229 -3.3376035 -3.3368102 -1.9686283 -1.9684518 -1.9679642 -1.9679464 -1.9678897 -1.9678494 -1.9676815 -1.9676545 -1.9668890 -1.9668518 -1.7297696 -1.7144979 -0.7958618 -0.7151087 -0.5501447 -0.5241284 -0.5174042 -0.5153237 -0.5122695 -0.4124952 -0.2534700 -0.1704129 0.2338165 0.2900665 0.3012640 0.3029741 0.3075875 0.3326774 0.3564561 0.3622513 0.3755680 0.3846883 0.3986430 0.4208025 0.4262891 0.4932698 0.5220451 0.5319022 0.5388976 0.5412588 0.5884549 0.6548011 0.6917209 0.7295286 0.7912369 0.8082954 0.8340021 0.8416690 0.8516090 0.8543448 0.8556367 0.8567234 0.8584549 0.8619530 0.8666933 0.8733233 0.8750376 0.8779559 0.8836064 0.8965729 0.9052154 0.9543905 0.9658067 0.9800548 1.0183309 1.0194066 1.0369008 1.0645499 1.1148259 1.1271043 1.1668909 1.1789262 1.2067191 1.2361477 1.2495109 1.3500586 1.4110055 1.4785296 1.4938727 1.5482418 1.5747737 1.6020281 1.6317041 1.6448944 1.6764529 1.6831174 1.7148028 1.7601622 1.7780869 1.8733256 1.9048135 1.9388711 1.9416159 1.9722193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 3.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2689.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1362.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 566.139 Mflops Seclr4(Backtransform (CPU)) : 0.040 651.612 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.4, HORB = 0.0, DIAG = 3.4 K= 0.07407 0.11111 0.50000 203 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473673 -3.3469732 -3.3436137 -3.3432234 -3.3376034 -3.3368101 -1.9686401 -1.9684499 -1.9679682 -1.9679445 -1.9678961 -1.9678472 -1.9676776 -1.9676582 -1.9668873 -1.9668403 -1.7297693 -1.7144983 -0.7958562 -0.7151085 -0.5501844 -0.5241439 -0.5173236 -0.5154405 -0.5122693 -0.4122903 -0.2536890 -0.1702899 0.2327517 0.2900020 0.3011630 0.3030095 0.3088211 0.3320148 0.3584772 0.3632030 0.3733637 0.3838953 0.3986250 0.4212383 0.4267257 0.4934272 0.5220336 0.5319220 0.5392491 0.5419961 0.5885297 0.6534195 0.6907468 0.7291201 0.7923167 0.8071624 0.8340065 0.8417035 0.8528511 0.8559074 0.8559544 0.8560579 0.8584389 0.8607674 0.8669952 0.8748023 0.8749190 0.8769306 0.8838873 0.8990617 0.9020406 0.9550076 0.9670502 0.9773266 1.0174555 1.0202723 1.0354648 1.0642353 1.1149047 1.1279357 1.1747080 1.1868127 1.1890695 1.2345240 1.2488870 1.3499780 1.4109062 1.4798534 1.5011786 1.5538506 1.5771986 1.6043328 1.6366999 1.6404273 1.6738604 1.6785394 1.7235121 1.7511544 1.7669346 1.8776672 1.9083215 1.9373935 1.9412835 1.9667936 1.9950314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3737.137 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1528.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 577.412 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.14815 0.00000 204 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473396 -3.3468203 -3.3437680 -3.3432557 -3.3375829 -3.3368256 -1.9685929 -1.9684498 -1.9679359 -1.9679152 -1.9678718 -1.9678571 -1.9676828 -1.9676472 -1.9668265 -1.9668162 -1.7290774 -1.7145253 -0.7968875 -0.7234624 -0.5495308 -0.5215843 -0.5190356 -0.5128982 -0.5099766 -0.4118829 -0.2479477 -0.1718043 0.2610754 0.2798006 0.2942553 0.3053871 0.3081572 0.3371265 0.3420831 0.3535801 0.3855477 0.3959953 0.4044992 0.4045526 0.4196044 0.4909056 0.5191173 0.5242558 0.5291670 0.5306797 0.5930356 0.6799109 0.6861163 0.7230929 0.7842879 0.8230846 0.8313104 0.8402736 0.8470959 0.8479123 0.8509664 0.8543473 0.8571149 0.8638117 0.8679445 0.8712116 0.8749221 0.8802211 0.8866552 0.8903352 0.9371667 0.9548328 0.9657703 0.9875652 1.0245789 1.0280465 1.0472637 1.0573256 1.1044908 1.1205323 1.1354149 1.2259228 1.2358337 1.2596485 1.2610832 1.3310714 1.4148359 1.4205674 1.4770266 1.4906507 1.5539919 1.5558287 1.6136141 1.6443015 1.6489090 1.7462547 1.7641178 1.8197762 1.8717244 1.9251384 1.9329790 1.9452363 1.9610102 1.9823709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3057.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1310.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.730 284.433 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 5.7 K= 0.07407 0.14815 0.08333 205 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473394 -3.3468204 -3.3437680 -3.3432555 -3.3375829 -3.3368259 -1.9685947 -1.9684469 -1.9679468 -1.9679193 -1.9678783 -1.9678550 -1.9676792 -1.9676455 -1.9668374 -1.9668173 -1.7290771 -1.7145255 -0.7968845 -0.7234616 -0.5495725 -0.5215437 -0.5190747 -0.5128975 -0.5100044 -0.4117297 -0.2481042 -0.1717220 0.2583795 0.2825078 0.2941923 0.3052703 0.3079919 0.3365970 0.3426865 0.3546113 0.3847245 0.3945804 0.4025986 0.4076208 0.4200705 0.4910040 0.5191138 0.5243299 0.5292155 0.5313351 0.5931374 0.6759386 0.6880886 0.7235661 0.7851894 0.8223900 0.8314000 0.8404126 0.8466245 0.8482864 0.8514729 0.8545734 0.8571677 0.8639162 0.8680642 0.8711166 0.8749376 0.8802305 0.8865956 0.8912987 0.9349778 0.9550367 0.9647852 0.9908491 1.0194736 1.0298104 1.0436234 1.0600808 1.1063026 1.1207443 1.1356298 1.2165469 1.2443807 1.2574861 1.2605845 1.3307023 1.4110117 1.4242572 1.4723883 1.5036954 1.5559968 1.5576273 1.6147422 1.6453809 1.6494535 1.7457391 1.7617703 1.8194961 1.8640251 1.9203948 1.9238392 1.9436976 1.9651328 1.9767110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2794.478 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 371.565 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 4.4 K= 0.07407 0.14815 0.16667 206 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473390 -3.3468206 -3.3437679 -3.3432554 -3.3375827 -3.3368264 -1.9685939 -1.9684393 -1.9679404 -1.9679104 -1.9678816 -1.9678581 -1.9676770 -1.9676449 -1.9668468 -1.9668120 -1.7290764 -1.7145265 -0.7968743 -0.7234589 -0.5496859 -0.5214247 -0.5191897 -0.5128955 -0.5100817 -0.4113101 -0.2485315 -0.1714986 0.2530146 0.2878603 0.2941330 0.3049737 0.3075753 0.3349776 0.3446854 0.3572284 0.3824270 0.3913635 0.4019298 0.4108217 0.4212665 0.4912760 0.5191064 0.5245255 0.5295166 0.5330071 0.5934240 0.6697825 0.6888106 0.7247187 0.7876750 0.8206819 0.8315027 0.8408479 0.8458835 0.8494431 0.8528059 0.8557233 0.8573203 0.8638867 0.8683310 0.8705157 0.8748911 0.8800259 0.8865481 0.8940200 0.9295195 0.9549306 0.9639795 0.9976578 1.0117978 1.0291469 1.0368889 1.0646881 1.1097805 1.1220084 1.1372353 1.2048721 1.2467746 1.2547336 1.2612962 1.3302384 1.4061995 1.4324232 1.4700460 1.5237922 1.5623342 1.5650124 1.6187552 1.6478606 1.6512411 1.7409683 1.7583807 1.8127398 1.8513763 1.8956834 1.9105495 1.9407000 1.9562192 1.9845830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 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 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) : 1.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1907.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1157.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.550 301.920 Mflops Seclr4(Backtransform (CPU)) : 0.130 196.173 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 5.8 K= 0.07407 0.14815 0.25000 207 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473396 -3.3468210 -3.3437683 -3.3432558 -3.3375826 -3.3368275 -1.9686103 -1.9684438 -1.9679525 -1.9679266 -1.9678836 -1.9678654 -1.9676853 -1.9676582 -1.9668635 -1.9668252 -1.7290754 -1.7145280 -0.7968603 -0.7234619 -0.5498419 -0.5212381 -0.5193731 -0.5128940 -0.5101862 -0.4107375 -0.2491146 -0.1711962 0.2476280 0.2920343 0.2954177 0.3046600 0.3071136 0.3325086 0.3479354 0.3605548 0.3789958 0.3879160 0.4017510 0.4135101 0.4227646 0.4916533 0.5190885 0.5247627 0.5301044 0.5351697 0.5938248 0.6644959 0.6869578 0.7256241 0.7910935 0.8178423 0.8318833 0.8420842 0.8453761 0.8508473 0.8535842 0.8567277 0.8569042 0.8635016 0.8689055 0.8700048 0.8747207 0.8793936 0.8863790 0.8974896 0.9228744 0.9534688 0.9650422 0.9995452 1.0091750 1.0253334 1.0309668 1.0685588 1.1100900 1.1248170 1.1434173 1.1947379 1.2377916 1.2503948 1.2651516 1.3306539 1.4030262 1.4458572 1.4712340 1.5376759 1.5701388 1.5835188 1.6270725 1.6487119 1.6564865 1.7282942 1.7583550 1.7889525 1.8440300 1.8620909 1.9038584 1.9367776 1.9494667 1.9854599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 1.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 2.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1650.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1029.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.010 276.649 Mflops Seclr4(Backtransform (CPU)) : 0.060 427.570 Mflops TIME HAMILT (CPU) = 1.8, HNS = 2.7, HORB = 0.0, DIAG = 6.3 K= 0.07407 0.14815 0.33333 208 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473395 -3.3468212 -3.3437685 -3.3432559 -3.3375829 -3.3368283 -1.9686072 -1.9684422 -1.9679621 -1.9679333 -1.9678970 -1.9678580 -1.9676845 -1.9676495 -1.9668750 -1.9668312 -1.7290743 -1.7145293 -0.7968465 -0.7234627 -0.5499970 -0.5210019 -0.5196054 -0.5128921 -0.5102885 -0.4101633 -0.2496969 -0.1708966 0.2432844 0.2925287 0.2993457 0.3046458 0.3069731 0.3295759 0.3519868 0.3637650 0.3747970 0.3851060 0.4017208 0.4154502 0.4241404 0.4920421 0.5190734 0.5249673 0.5308378 0.5372441 0.5942429 0.6610595 0.6838138 0.7255968 0.7951435 0.8145829 0.8325118 0.8437249 0.8456171 0.8520864 0.8546061 0.8563769 0.8576306 0.8625348 0.8683441 0.8713998 0.8746425 0.8790919 0.8862413 0.9009249 0.9166487 0.9518826 0.9677392 0.9925352 1.0148523 1.0205736 1.0271785 1.0709112 1.1075359 1.1265043 1.1559303 1.1868531 1.2250985 1.2448649 1.2669425 1.3316269 1.4011514 1.4595268 1.4772648 1.5477488 1.5800993 1.6024793 1.6355697 1.6515434 1.6686111 1.7120817 1.7494906 1.7649475 1.8117812 1.8601142 1.9035840 1.9331672 1.9453922 1.9758685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3178.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1777.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.880 286.550 Mflops Seclr4(Backtransform (CPU)) : 0.050 516.128 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 5.6 K= 0.07407 0.14815 0.41667 209 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473391 -3.3468213 -3.3437689 -3.3432557 -3.3375830 -3.3368285 -1.9686072 -1.9684486 -1.9679737 -1.9679484 -1.9679015 -1.9678502 -1.9676868 -1.9676530 -1.9668815 -1.9668508 -1.7290734 -1.7145303 -0.7968361 -0.7234636 -0.5501102 -0.5207564 -0.5198493 -0.5128903 -0.5103620 -0.4097420 -0.2501229 -0.1706790 0.2404994 0.2924157 0.3015068 0.3050232 0.3079760 0.3268109 0.3561737 0.3661283 0.3704727 0.3832852 0.4017259 0.4165981 0.4250856 0.4923307 0.5190609 0.5250965 0.5314602 0.5386986 0.5945607 0.6594995 0.6809314 0.7249724 0.7988205 0.8114747 0.8330389 0.8434356 0.8486343 0.8525805 0.8554884 0.8560941 0.8576677 0.8606771 0.8680033 0.8732754 0.8751177 0.8782388 0.8855878 0.9041070 0.9114836 0.9507202 0.9710315 0.9861463 1.0153950 1.0211759 1.0249274 1.0717126 1.1049646 1.1270498 1.1705624 1.1832917 1.2098872 1.2403937 1.2676260 1.3322748 1.4001600 1.4649117 1.4881245 1.5588023 1.5908814 1.6149258 1.6312237 1.6587241 1.6936441 1.6983313 1.7202407 1.7591616 1.7798278 1.8651003 1.9065161 1.9309602 1.9456843 1.9637647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1648.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 475.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 647.702 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.14815 0.50000 210 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473393 -3.3468214 -3.3437691 -3.3432559 -3.3375830 -3.3368290 -1.9686152 -1.9684470 -1.9679736 -1.9679483 -1.9679073 -1.9678593 -1.9676842 -1.9676549 -1.9668772 -1.9668419 -1.7290731 -1.7145307 -0.7968317 -0.7234641 -0.5501518 -0.5206219 -0.5199827 -0.5128894 -0.5103889 -0.4095888 -0.2502788 -0.1705998 0.2395427 0.2923522 0.3018916 0.3051282 0.3090132 0.3255345 0.3585231 0.3670729 0.3680051 0.3826441 0.4017306 0.4169764 0.4254180 0.4924374 0.5190543 0.5251394 0.5317064 0.5392154 0.5946776 0.6591475 0.6797456 0.7246154 0.8006320 0.8096675 0.8331322 0.8435226 0.8507002 0.8529076 0.8552611 0.8561113 0.8573938 0.8595448 0.8682433 0.8737655 0.8761764 0.8774357 0.8851610 0.9073148 0.9076558 0.9503819 0.9731715 0.9829663 1.0142832 1.0229811 1.0238974 1.0717724 1.1039465 1.1271773 1.1754362 1.1932348 1.1937012 1.2386868 1.2678630 1.3324359 1.3998825 1.4659818 1.4929478 1.5649756 1.5977616 1.6214957 1.6242637 1.6611260 1.6898661 1.7050202 1.7293206 1.7332221 1.7723214 1.8673783 1.9083244 1.9302032 1.9471223 1.9584508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 371.246 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 4.5 K= 0.07407 0.18519 0.00000 211 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472834 -3.3466483 -3.3439434 -3.3433161 -3.3375570 -3.3368492 -1.9685741 -1.9684279 -1.9679426 -1.9679108 -1.9678826 -1.9678570 -1.9676699 -1.9676374 -1.9668149 -1.9668111 -1.7282191 -1.7145915 -0.7980108 -0.7327967 -0.5486103 -0.5249820 -0.5167629 -0.5136016 -0.5030088 -0.4089542 -0.2445728 -0.1714161 0.2662581 0.2794160 0.2980848 0.3066392 0.3096867 0.3361257 0.3419180 0.3566201 0.3764154 0.3936723 0.4013168 0.4068225 0.4214364 0.4898220 0.5153502 0.5169500 0.5230871 0.5304767 0.5991788 0.6702516 0.6770559 0.7188336 0.7899939 0.8258204 0.8302392 0.8426902 0.8459838 0.8465755 0.8516609 0.8523469 0.8572414 0.8634964 0.8684089 0.8721847 0.8750853 0.8816350 0.8931549 0.8985032 0.9458040 0.9621631 0.9624372 0.9833370 1.0087952 1.0365015 1.0501199 1.0602631 1.1003515 1.1238440 1.1552009 1.2247698 1.2417378 1.2533091 1.2629259 1.3162543 1.4083625 1.4226467 1.4766377 1.4808585 1.5572986 1.5661156 1.6190680 1.6379757 1.6796435 1.7539507 1.7935326 1.8407643 1.8717757 1.9344585 1.9405070 1.9488700 1.9601762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1769.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 768.238 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.1, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.18519 0.08333 212 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472831 -3.3466481 -3.3439437 -3.3433160 -3.3375566 -3.3368492 -1.9685785 -1.9684289 -1.9679454 -1.9679114 -1.9678794 -1.9678600 -1.9676672 -1.9676409 -1.9668273 -1.9668058 -1.7282188 -1.7145917 -0.7980077 -0.7327962 -0.5486518 -0.5249169 -0.5168335 -0.5136003 -0.5030074 -0.4088500 -0.2446599 -0.1713829 0.2639150 0.2817700 0.2978834 0.3067380 0.3095864 0.3350864 0.3424741 0.3579381 0.3758396 0.3918893 0.4025123 0.4071698 0.4217173 0.4898759 0.5153448 0.5170485 0.5231429 0.5308965 0.5993351 0.6674035 0.6790405 0.7190574 0.7906875 0.8252578 0.8302602 0.8423024 0.8459817 0.8470919 0.8519420 0.8528045 0.8573200 0.8635094 0.8683323 0.8721751 0.8750636 0.8813010 0.8927641 0.8996752 0.9431197 0.9592195 0.9640213 0.9875720 1.0072914 1.0329169 1.0492546 1.0618540 1.1026034 1.1239635 1.1545947 1.2159904 1.2483685 1.2539703 1.2629099 1.3152369 1.4042116 1.4267159 1.4688225 1.4972306 1.5581700 1.5684928 1.6181344 1.6419058 1.6797525 1.7550381 1.7890400 1.8413137 1.8620709 1.9272477 1.9342479 1.9474410 1.9662138 1.9848195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1818.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 650.407 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.07407 0.18519 0.16667 213 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472832 -3.3466481 -3.3439441 -3.3433159 -3.3375570 -3.3368498 -1.9685758 -1.9684280 -1.9679490 -1.9679092 -1.9678891 -1.9678593 -1.9676689 -1.9676441 -1.9668401 -1.9668077 -1.7282182 -1.7145927 -0.7980012 -0.7327968 -0.5487652 -0.5247340 -0.5170321 -0.5135982 -0.5030042 -0.4085661 -0.2448985 -0.1712927 0.2593992 0.2863962 0.2973882 0.3069505 0.3093317 0.3323579 0.3442939 0.3610898 0.3742198 0.3884204 0.4041163 0.4083358 0.4224653 0.4900267 0.5153353 0.5173045 0.5233377 0.5319916 0.5997728 0.6633372 0.6806430 0.7196616 0.7926645 0.8235776 0.8301632 0.8419538 0.8456377 0.8483623 0.8526300 0.8542029 0.8573578 0.8631381 0.8688349 0.8718942 0.8748295 0.8802583 0.8921664 0.9024078 0.9367196 0.9545635 0.9671685 0.9948899 1.0043116 1.0252349 1.0466172 1.0652513 1.1065027 1.1253430 1.1534594 1.2038838 1.2447113 1.2571242 1.2698943 1.3130554 1.3993038 1.4335378 1.4652765 1.5217294 1.5629636 1.5748660 1.6175010 1.6510933 1.6800674 1.7579680 1.7766138 1.8343054 1.8456455 1.9026862 1.9242723 1.9406713 1.9594718 1.9818651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3103.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1625.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 593.735 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.18519 0.25000 214 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472833 -3.3466488 -3.3439443 -3.3433163 -3.3375573 -3.3368511 -1.9685862 -1.9684300 -1.9679639 -1.9679224 -1.9679048 -1.9678645 -1.9676734 -1.9676466 -1.9668554 -1.9668189 -1.7282172 -1.7145940 -0.7979915 -0.7327994 -0.5489200 -0.5244714 -0.5173173 -0.5135962 -0.5030002 -0.4081788 -0.2452249 -0.1711701 0.2549080 0.2912798 0.2968682 0.3071351 0.3090393 0.3287511 0.3472458 0.3648150 0.3717503 0.3848527 0.4049688 0.4100195 0.4234338 0.4902433 0.5153160 0.5176330 0.5236907 0.5333596 0.6003901 0.6608266 0.6797850 0.7202573 0.7957101 0.8206207 0.8303418 0.8422807 0.8453297 0.8496002 0.8530722 0.8554678 0.8573451 0.8624827 0.8697015 0.8709056 0.8746177 0.8793573 0.8911321 0.9057833 0.9294851 0.9500963 0.9707822 0.9948628 1.0068606 1.0185897 1.0424378 1.0692137 1.1062223 1.1285050 1.1550857 1.1934816 1.2366667 1.2543038 1.2795022 1.3119510 1.3969536 1.4412091 1.4665856 1.5435976 1.5768961 1.5843095 1.6195903 1.6621703 1.6810181 1.7574329 1.7624290 1.8032526 1.8424802 1.8664680 1.9171349 1.9322464 1.9544110 1.9791955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 3.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2152.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 993.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 623.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 511.060 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 3.5 K= 0.07407 0.18519 0.33333 215 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472834 -3.3466491 -3.3439447 -3.3433163 -3.3375570 -3.3368514 -1.9685861 -1.9684342 -1.9679628 -1.9679331 -1.9679008 -1.9678624 -1.9676839 -1.9676387 -1.9668609 -1.9668234 -1.7282163 -1.7145953 -0.7979812 -0.7328013 -0.5490736 -0.5241900 -0.5176201 -0.5135949 -0.5029954 -0.4077906 -0.2455517 -0.1710480 0.2512751 0.2949947 0.2972620 0.3072679 0.3088090 0.3248966 0.3509925 0.3681787 0.3685560 0.3819100 0.4053888 0.4114780 0.4243564 0.4904765 0.5152978 0.5179312 0.5241574 0.5345601 0.6010333 0.6607018 0.6768188 0.7203140 0.7995786 0.8170853 0.8309325 0.8438241 0.8449484 0.8507592 0.8540302 0.8559618 0.8578470 0.8612852 0.8699244 0.8714021 0.8749991 0.8785422 0.8897622 0.9092076 0.9233467 0.9462769 0.9745166 0.9900672 1.0074776 1.0197993 1.0380883 1.0734153 1.1013293 1.1291247 1.1634728 1.1860632 1.2263123 1.2504348 1.2846125 1.3127379 1.3958605 1.4471719 1.4733711 1.5585806 1.5956463 1.5972008 1.6276864 1.6720960 1.6849266 1.7359925 1.7605164 1.7736216 1.8158576 1.8540259 1.9121184 1.9264726 1.9550715 1.9687573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2887.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1222.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 479.589 Mflops Seclr4(Backtransform (CPU)) : 0.040 641.356 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.18519 0.41667 216 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472837 -3.3466490 -3.3439446 -3.3433160 -3.3375572 -3.3368519 -1.9685762 -1.9684310 -1.9679748 -1.9679415 -1.9679094 -1.9678612 -1.9676836 -1.9676404 -1.9668667 -1.9668372 -1.7282154 -1.7145962 -0.7979732 -0.7328012 -0.5491846 -0.5239691 -0.5178568 -0.5135937 -0.5029923 -0.4075052 -0.2457910 -0.1709589 0.2489349 0.2954065 0.3001215 0.3074930 0.3086372 0.3215234 0.3551393 0.3647688 0.3705533 0.3800050 0.4056012 0.4123871 0.4250012 0.4906566 0.5152874 0.5181274 0.5245751 0.5353107 0.6015193 0.6627989 0.6727502 0.7198890 0.8040668 0.8130589 0.8317223 0.8445757 0.8461924 0.8512286 0.8549503 0.8553227 0.8574880 0.8598856 0.8694047 0.8726129 0.8763667 0.8780818 0.8880031 0.9121781 0.9187052 0.9436891 0.9779679 0.9858694 1.0051086 1.0247926 1.0347210 1.0775802 1.0947924 1.1277837 1.1719505 1.1866448 1.2137791 1.2468794 1.2870925 1.3137604 1.3951524 1.4498104 1.4817405 1.5715612 1.6063096 1.6103882 1.6394868 1.6783990 1.6959022 1.7135022 1.7419785 1.7622310 1.7873757 1.8538442 1.9104996 1.9215533 1.9533415 1.9660084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 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) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2689.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.020 347.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 523.731 Mflops Seclr4(Backtransform (CPU)) : 0.040 645.160 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.8, HORB = 0.0, DIAG = 5.9 K= 0.07407 0.18519 0.50000 217 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472836 -3.3466493 -3.3439447 -3.3433163 -3.3375570 -3.3368524 -1.9685801 -1.9684375 -1.9679886 -1.9679480 -1.9679111 -1.9678598 -1.9676894 -1.9676381 -1.9668629 -1.9668356 -1.7282151 -1.7145966 -0.7979697 -0.7328034 -0.5492256 -0.5238848 -0.5179477 -0.5135938 -0.5029915 -0.4074011 -0.2458787 -0.1709264 0.2481292 0.2953484 0.3014940 0.3077491 0.3085164 0.3200280 0.3581922 0.3618309 0.3714207 0.3793391 0.4056686 0.4126890 0.4252250 0.4907220 0.5152790 0.5181963 0.5247447 0.5355563 0.6016977 0.6650655 0.6698348 0.7196190 0.8077707 0.8093308 0.8319438 0.8444947 0.8476937 0.8511757 0.8546412 0.8558429 0.8563866 0.8594028 0.8692000 0.8725984 0.8774798 0.8779503 0.8867766 0.9147450 0.9156067 0.9428274 0.9797995 0.9835652 1.0041891 1.0270407 1.0331647 1.0801100 1.0910251 1.1270960 1.1727788 1.1976961 1.2010004 1.2454157 1.2879762 1.3140420 1.3948644 1.4504818 1.4852125 1.5776818 1.6084687 1.6212470 1.6400440 1.6787204 1.7050689 1.7084217 1.7342207 1.7465969 1.7812781 1.8540683 1.9115472 1.9183216 1.9492683 1.9702335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1593.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 442.080 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.22222 0.00000 218 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472006 -3.3464582 -3.3441381 -3.3434031 -3.3375261 -3.3368777 -1.9685548 -1.9684192 -1.9679599 -1.9679181 -1.9678933 -1.9678577 -1.9676580 -1.9676235 -1.9668241 -1.9668153 -1.7272250 -1.7147073 -0.7992031 -0.7425351 -0.5470418 -0.5278737 -0.5156373 -0.5144447 -0.4950395 -0.4070923 -0.2401974 -0.1711074 0.2710298 0.2792294 0.3024789 0.3089474 0.3115022 0.3343191 0.3415975 0.3570566 0.3701537 0.3905430 0.3978322 0.4106496 0.4235947 0.4876442 0.5107895 0.5108657 0.5174313 0.5295173 0.6055190 0.6570848 0.6732721 0.7136459 0.7942981 0.8277827 0.8305895 0.8432650 0.8443143 0.8461320 0.8501588 0.8522447 0.8577558 0.8625563 0.8689542 0.8716310 0.8759021 0.8828274 0.8991004 0.9060083 0.9486290 0.9609884 0.9669179 0.9802492 0.9942758 1.0380521 1.0625358 1.0659535 1.1009507 1.1235151 1.1799946 1.2255661 1.2405975 1.2443983 1.2659055 1.3076181 1.3986518 1.4244966 1.4732382 1.4766403 1.5683391 1.5811392 1.5926949 1.6617691 1.7098334 1.7625899 1.8277126 1.8487746 1.8805283 1.9165439 1.9550523 1.9663657 1.9685925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3648.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1759.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 640.699 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.22222 0.08333 219 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472005 -3.3464579 -3.3441385 -3.3434034 -3.3375259 -3.3368775 -1.9685530 -1.9684187 -1.9679508 -1.9679071 -1.9678921 -1.9678597 -1.9676591 -1.9676272 -1.9668198 -1.9668017 -1.7272248 -1.7147075 -0.7992011 -0.7425354 -0.5470808 -0.5277994 -0.5157018 -0.5144442 -0.4950366 -0.4070314 -0.2402192 -0.1711187 0.2694112 0.2808855 0.3020455 0.3093061 0.3114669 0.3326680 0.3421710 0.3586832 0.3698192 0.3886745 0.3993599 0.4107074 0.4237847 0.4876760 0.5108389 0.5108950 0.5174609 0.5297112 0.6057409 0.6561444 0.6743292 0.7137008 0.7947370 0.8272346 0.8306155 0.8427581 0.8445151 0.8470243 0.8505493 0.8527275 0.8579177 0.8625142 0.8689408 0.8717526 0.8758027 0.8821505 0.8984619 0.9074371 0.9467236 0.9562586 0.9690431 0.9836526 0.9946886 1.0347823 1.0591632 1.0692085 1.1029509 1.1240892 1.1779160 1.2152589 1.2424670 1.2531804 1.2660059 1.3062189 1.3968883 1.4264681 1.4670582 1.4910689 1.5684286 1.5839459 1.5936861 1.6645218 1.7095826 1.7638495 1.8222965 1.8487545 1.8698892 1.9105908 1.9522826 1.9660634 1.9716331 1.9892249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 2.6 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)) : 0.800 1238.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 647.730 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.22222 0.16667 220 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472003 -3.3464580 -3.3441385 -3.3434033 -3.3375262 -3.3368779 -1.9685549 -1.9684170 -1.9679675 -1.9679084 -1.9679039 -1.9678498 -1.9676602 -1.9676265 -1.9668294 -1.9668054 -1.7272242 -1.7147084 -0.7991968 -0.7425375 -0.5471877 -0.5275932 -0.5158850 -0.5144423 -0.4950290 -0.4068665 -0.2402793 -0.1711496 0.2662947 0.2842233 0.3010918 0.3099910 0.3113795 0.3288148 0.3438670 0.3620639 0.3691802 0.3850747 0.4019814 0.4108318 0.4242907 0.4877631 0.5108394 0.5111002 0.5175760 0.5301872 0.6063693 0.6547018 0.6759923 0.7139368 0.7960130 0.8254304 0.8303293 0.8417897 0.8445326 0.8481624 0.8511450 0.8540144 0.8579891 0.8621972 0.8695374 0.8718005 0.8755937 0.8809398 0.8972090 0.9103646 0.9414942 0.9496675 0.9715951 0.9867944 0.9986199 1.0267399 1.0581400 1.0697132 1.1059259 1.1271253 1.1727471 1.2019368 1.2405504 1.2603304 1.2741058 1.3032120 1.3950873 1.4295261 1.4642646 1.5159606 1.5700582 1.5911664 1.5966689 1.6719789 1.7084469 1.7671639 1.8076184 1.8418203 1.8508781 1.8914029 1.9442540 1.9529740 1.9677603 1.9796833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2416.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 1005.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 334.181 Mflops Seclr4(Backtransform (CPU)) : 0.110 229.551 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 5.3 K= 0.07407 0.22222 0.25000 221 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472003 -3.3464583 -3.3441390 -3.3434037 -3.3375266 -3.3368788 -1.9685586 -1.9684182 -1.9679721 -1.9679224 -1.9679143 -1.9678633 -1.9676651 -1.9676324 -1.9668435 -1.9668128 -1.7272233 -1.7147096 -0.7991909 -0.7425413 -0.5473320 -0.5273052 -0.5161435 -0.5144415 -0.4950181 -0.4066408 -0.2403616 -0.1711918 0.2631300 0.2880821 0.3001038 0.3103731 0.3112579 0.3243626 0.3464952 0.3639225 0.3699932 0.3812331 0.4043710 0.4108958 0.4249586 0.4879007 0.5108218 0.5113789 0.5177868 0.5306873 0.6072503 0.6545738 0.6763337 0.7142596 0.7981194 0.8225083 0.8303202 0.8415821 0.8445069 0.8491905 0.8517686 0.8549822 0.8580259 0.8613384 0.8703792 0.8715693 0.8749669 0.8795939 0.8954420 0.9137501 0.9348676 0.9439900 0.9733729 0.9872604 1.0041298 1.0202463 1.0584258 1.0685232 1.1047321 1.1319442 1.1687107 1.1910978 1.2361960 1.2591916 1.2872043 1.3010206 1.3953801 1.4322939 1.4652304 1.5447877 1.5758787 1.6014873 1.6024616 1.6825912 1.7064548 1.7709400 1.7856002 1.8124016 1.8463993 1.8609662 1.9305573 1.9367236 1.9666672 1.9775174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3434.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 501.363 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 3.5 K= 0.07407 0.22222 0.33333 222 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472011 -3.3464586 -3.3441390 -3.3434039 -3.3375264 -3.3368798 -1.9685595 -1.9684229 -1.9679738 -1.9679316 -1.9679138 -1.9678719 -1.9676679 -1.9676354 -1.9668525 -1.9668146 -1.7272224 -1.7147108 -0.7991839 -0.7425459 -0.5474741 -0.5270073 -0.5164120 -0.5144411 -0.4950081 -0.4064154 -0.2404441 -0.1712340 0.2605049 0.2921610 0.2993233 0.3099255 0.3110061 0.3205249 0.3497731 0.3627407 0.3728246 0.3778152 0.4062574 0.4107981 0.4256059 0.4880559 0.5108034 0.5116423 0.5180748 0.5310035 0.6081586 0.6563722 0.6748417 0.7144103 0.8009625 0.8190520 0.8305670 0.8422324 0.8445464 0.8501225 0.8528097 0.8552169 0.8579067 0.8603092 0.8708989 0.8717447 0.8753172 0.8785173 0.8932718 0.9170282 0.9292304 0.9393137 0.9734646 0.9889173 1.0028361 1.0221979 1.0567700 1.0699598 1.0994670 1.1322544 1.1701831 1.1856664 1.2291922 1.2572368 1.2935411 1.3028133 1.3963472 1.4346968 1.4697341 1.5679786 1.5863840 1.6146474 1.6161248 1.6935908 1.7031108 1.7547265 1.7731353 1.7870319 1.8215880 1.8488866 1.9175222 1.9277788 1.9615295 1.9791228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2641.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1392.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 465.673 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.22222 0.41667 223 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472010 -3.3464587 -3.3441391 -3.3434034 -3.3375265 -3.3368800 -1.9685503 -1.9684185 -1.9679766 -1.9679405 -1.9679230 -1.9678610 -1.9676651 -1.9676325 -1.9668549 -1.9668284 -1.7272215 -1.7147117 -0.7991786 -0.7425461 -0.5475759 -0.5267819 -0.5166167 -0.5144405 -0.4949996 -0.4062493 -0.2405045 -0.1712649 0.2587811 0.2960818 0.2988412 0.3080175 0.3108263 0.3183365 0.3533717 0.3602991 0.3750645 0.3755364 0.4075725 0.4105273 0.4260670 0.4881800 0.5107924 0.5118214 0.5183424 0.5311078 0.6088475 0.6595142 0.6721203 0.7142371 0.8042541 0.8156275 0.8311149 0.8435173 0.8445000 0.8507823 0.8537586 0.8546093 0.8569032 0.8597386 0.8706042 0.8721960 0.8766917 0.8785462 0.8908027 0.9196473 0.9251370 0.9363398 0.9728927 0.9919493 0.9987397 1.0270037 1.0542284 1.0741475 1.0922057 1.1293877 1.1696154 1.1921400 1.2198341 1.2551646 1.2947418 1.3064397 1.3968568 1.4362244 1.4750969 1.5825398 1.5930135 1.6310171 1.6407893 1.6948026 1.6998283 1.7260690 1.7645244 1.7739667 1.7993262 1.8463996 1.9098866 1.9221211 1.9520611 1.9901959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2641.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1170.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.260 261.166 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 6.3 K= 0.07407 0.22222 0.50000 224 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472008 -3.3464588 -3.3441390 -3.3434037 -3.3375262 -3.3368805 -1.9685450 -1.9684128 -1.9679885 -1.9679443 -1.9679259 -1.9678571 -1.9676671 -1.9676338 -1.9668496 -1.9668102 -1.7272211 -1.7147120 -0.7991756 -0.7425484 -0.5476127 -0.5266979 -0.5166939 -0.5144407 -0.4949968 -0.4061888 -0.2405266 -0.1712763 0.2581823 0.2982269 0.2986546 0.3064017 0.3107746 0.3177490 0.3563945 0.3576811 0.3745230 0.3760816 0.4081104 0.4103269 0.4262380 0.4882269 0.5107882 0.5118849 0.5184513 0.5311231 0.6091012 0.6615620 0.6702805 0.7140930 0.8061076 0.8137121 0.8314148 0.8443080 0.8446138 0.8513387 0.8539627 0.8543126 0.8560714 0.8597229 0.8702856 0.8724170 0.8771433 0.8792364 0.8895929 0.9215975 0.9226793 0.9354271 0.9725970 0.9947674 0.9955209 1.0290588 1.0530014 1.0776337 1.0874404 1.1280038 1.1684124 1.2005243 1.2120465 1.2542130 1.2950580 1.3077415 1.3969437 1.4367436 1.4773919 1.5883099 1.5946823 1.6449814 1.6538941 1.6893658 1.6915549 1.7185577 1.7618521 1.7637348 1.7948472 1.8455338 1.9073714 1.9202533 1.9481920 1.9984229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1829.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1219.812 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 436.224 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.207 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 4.1 K= 0.07407 0.25926 0.00000 225 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470922 -3.3462521 -3.3443492 -3.3435166 -3.3374913 -3.3369100 -1.9685358 -1.9684029 -1.9679704 -1.9679199 -1.9679083 -1.9678554 -1.9676538 -1.9676324 -1.9668191 -1.9668130 -1.7261247 -1.7148898 -0.8003445 -0.7522116 -0.5449935 -0.5300049 -0.5154592 -0.5150852 -0.4869246 -0.4066406 -0.2348123 -0.1710250 0.2739583 0.2788081 0.3071885 0.3128439 0.3136709 0.3318820 0.3418705 0.3523261 0.3704856 0.3872045 0.3943577 0.4152446 0.4258375 0.4844456 0.5058007 0.5059199 0.5120147 0.5274818 0.6118131 0.6471540 0.6690997 0.7076219 0.7973274 0.8293001 0.8317180 0.8405180 0.8428447 0.8478765 0.8493046 0.8527362 0.8580847 0.8618741 0.8692447 0.8708472 0.8766759 0.8834573 0.9042555 0.9125341 0.9431782 0.9646612 0.9655522 0.9711727 0.9935424 1.0374900 1.0730069 1.0737216 1.1103863 1.1194138 1.2088185 1.2287272 1.2303129 1.2356699 1.2705903 1.3057153 1.3895805 1.4210075 1.4667627 1.4820879 1.5678270 1.5844764 1.5982541 1.6844826 1.7356099 1.7770003 1.8554448 1.8603390 1.8833251 1.8933994 1.9685654 1.9803896 1.9877815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1250.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.950 266.141 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 6.0 K= 0.07407 0.25926 0.08333 226 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470922 -3.3462524 -3.3443490 -3.3435165 -3.3374910 -3.3369102 -1.9685365 -1.9683994 -1.9679667 -1.9679154 -1.9679117 -1.9678617 -1.9676520 -1.9676347 -1.9668194 -1.9667974 -1.7261247 -1.7148899 -0.8003438 -0.7522130 -0.5450290 -0.5299271 -0.5154600 -0.5151341 -0.4869301 -0.4066143 -0.2347794 -0.1710703 0.2735644 0.2793519 0.3066076 0.3132347 0.3137457 0.3296101 0.3424062 0.3540240 0.3707179 0.3853193 0.3958282 0.4153106 0.4259542 0.4844774 0.5057888 0.5059769 0.5120261 0.5274588 0.6121125 0.6470350 0.6700647 0.7076046 0.7975477 0.8285859 0.8317035 0.8403615 0.8427985 0.8481607 0.8496564 0.8532417 0.8581276 0.8617960 0.8693740 0.8709618 0.8764746 0.8830312 0.9033803 0.9140470 0.9420670 0.9567416 0.9668549 0.9771999 0.9948360 1.0364023 1.0618750 1.0835071 1.1086806 1.1224705 1.2024178 1.2146810 1.2346094 1.2495844 1.2704426 1.3050572 1.3895902 1.4226026 1.4665524 1.4889946 1.5696288 1.5838955 1.6012995 1.6864675 1.7347238 1.7783308 1.8511817 1.8566677 1.8744051 1.8891787 1.9691867 1.9777842 1.9862416 1.9915095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 998.028 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 426.342 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 4.3 K= 0.07407 0.25926 0.16667 227 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470918 -3.3462525 -3.3443490 -3.3435166 -3.3374907 -3.3369103 -1.9685355 -1.9683988 -1.9679682 -1.9679173 -1.9679039 -1.9678591 -1.9676521 -1.9676321 -1.9668216 -1.9667959 -1.7261240 -1.7148907 -0.8003411 -0.7522158 -0.5451243 -0.5297124 -0.5154656 -0.5152713 -0.4869448 -0.4065428 -0.2346890 -0.1711948 0.2725351 0.2809045 0.3053610 0.3136444 0.3141056 0.3247581 0.3439677 0.3569056 0.3718217 0.3816068 0.3983096 0.4154501 0.4262818 0.4845716 0.5057694 0.5061146 0.5120801 0.5273530 0.6129478 0.6472382 0.6721414 0.7076456 0.7980834 0.8269210 0.8315169 0.8399263 0.8430493 0.8484483 0.8504294 0.8543785 0.8583593 0.8614677 0.8698852 0.8711918 0.8761826 0.8817992 0.9014887 0.9172777 0.9389192 0.9479690 0.9666181 0.9837323 0.9988918 1.0318591 1.0555372 1.0868934 1.1063378 1.1296417 1.1902443 1.2003686 1.2395436 1.2616820 1.2715588 1.3059571 1.3911678 1.4244840 1.4659035 1.5091642 1.5741206 1.5844023 1.6089099 1.6919642 1.7320779 1.7818578 1.8344145 1.8427139 1.8626102 1.8755809 1.9569209 1.9615950 1.9801639 1.9932270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.0 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)) : 1.100 911.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.190 257.676 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 6.4 K= 0.07407 0.25926 0.25000 228 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470922 -3.3462524 -3.3443494 -3.3435165 -3.3374914 -3.3369110 -1.9685378 -1.9684021 -1.9679760 -1.9679264 -1.9679082 -1.9678646 -1.9676530 -1.9676295 -1.9668362 -1.9667995 -1.7261233 -1.7148918 -0.8003392 -0.7522208 -0.5452519 -0.5294159 -0.5155091 -0.5154290 -0.4869645 -0.4064464 -0.2345648 -0.1713658 0.2711826 0.2833659 0.3040131 0.3133747 0.3139329 0.3203527 0.3463506 0.3584531 0.3742870 0.3774933 0.4004736 0.4155751 0.4267323 0.4847138 0.5057464 0.5062811 0.5121888 0.5270839 0.6141155 0.6485800 0.6738636 0.7078343 0.7989000 0.8242552 0.8313531 0.8397167 0.8430325 0.8492841 0.8513715 0.8550184 0.8585550 0.8606316 0.8705183 0.8716844 0.8754674 0.8803510 0.8993861 0.9207392 0.9345796 0.9405656 0.9661337 0.9874735 1.0039260 1.0261938 1.0555803 1.0840848 1.1037234 1.1361411 1.1792662 1.1904408 1.2404873 1.2650971 1.2747515 1.3119934 1.3947021 1.4256106 1.4655834 1.5376519 1.5784206 1.5911672 1.6195123 1.6994914 1.7277245 1.7860029 1.8049416 1.8191081 1.8519937 1.8604515 1.9341414 1.9493158 1.9756464 1.9948533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1764.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 762.130 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.07407 0.25926 0.33333 229 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470923 -3.3462523 -3.3443492 -3.3435165 -3.3374912 -3.3369119 -1.9685341 -1.9684018 -1.9679736 -1.9679293 -1.9679215 -1.9678674 -1.9676538 -1.9676290 -1.9668439 -1.9668056 -1.7261223 -1.7148929 -0.8003353 -0.7522251 -0.5453763 -0.5291138 -0.5156922 -0.5154554 -0.4869828 -0.4063493 -0.2344394 -0.1715378 0.2698642 0.2866300 0.3026216 0.3099971 0.3139493 0.3189644 0.3492324 0.3585103 0.3734619 0.3774670 0.4020050 0.4156249 0.4271826 0.4848777 0.5057270 0.5064403 0.5123495 0.5266759 0.6153145 0.6510993 0.6744491 0.7080802 0.8000624 0.8215954 0.8311716 0.8399945 0.8431407 0.8503031 0.8520476 0.8548916 0.8582025 0.8599754 0.8709021 0.8726847 0.8747012 0.8797255 0.8968639 0.9233772 0.9303761 0.9356037 0.9656300 0.9897026 1.0057482 1.0253569 1.0587014 1.0793565 1.0996884 1.1359484 1.1716144 1.1899493 1.2371814 1.2657213 1.2759144 1.3196505 1.3984069 1.4273906 1.4663896 1.5654306 1.5823191 1.6077461 1.6327260 1.7063450 1.7209274 1.7672130 1.7844079 1.8019105 1.8299422 1.8567646 1.9177299 1.9400732 1.9660013 1.9989266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.6 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1984.408 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 466.920 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.968 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.25926 0.41667 230 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470925 -3.3462527 -3.3443492 -3.3435167 -3.3374910 -3.3369122 -1.9685298 -1.9684058 -1.9679776 -1.9679339 -1.9679221 -1.9678631 -1.9676530 -1.9676368 -1.9668408 -1.9667958 -1.7261216 -1.7148937 -0.8003321 -0.7522305 -0.5454659 -0.5288895 -0.5158469 -0.5154599 -0.4869966 -0.4062783 -0.2343470 -0.1716644 0.2689133 0.2904132 0.3005268 0.3064423 0.3139998 0.3190124 0.3520794 0.3578263 0.3703192 0.3799125 0.4028676 0.4156174 0.4275089 0.4850111 0.5057120 0.5065464 0.5125022 0.5262866 0.6162069 0.6537994 0.6741222 0.7081902 0.8012149 0.8192706 0.8312052 0.8404369 0.8432044 0.8513921 0.8529885 0.8544299 0.8566940 0.8600348 0.8713390 0.8721754 0.8752251 0.8801163 0.8943117 0.9238517 0.9278093 0.9337748 0.9652030 0.9909402 1.0048350 1.0279068 1.0630051 1.0748875 1.0951545 1.1319571 1.1661369 1.1975596 1.2314350 1.2655737 1.2759814 1.3247146 1.4008312 1.4292563 1.4680208 1.5811827 1.5880009 1.6348533 1.6494754 1.7020109 1.7123171 1.7329614 1.7741376 1.7959241 1.8168533 1.8536630 1.9079632 1.9361172 1.9549037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 2.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2262.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 1018.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 504.639 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.197 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.25926 0.50000 231 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470926 -3.3462530 -3.3443494 -3.3435167 -3.3374911 -3.3369126 -1.9685302 -1.9684083 -1.9679751 -1.9679385 -1.9679333 -1.9678685 -1.9676555 -1.9676372 -1.9668430 -1.9667936 -1.7261213 -1.7148940 -0.8003310 -0.7522309 -0.5454985 -0.5288064 -0.5159056 -0.5154614 -0.4870012 -0.4062525 -0.2343131 -0.1717109 0.2685683 0.2930235 0.2983523 0.3053032 0.3140184 0.3191050 0.3536035 0.3571954 0.3690371 0.3808264 0.4031347 0.4156054 0.4276294 0.4850620 0.5057061 0.5065827 0.5125664 0.5261249 0.6165389 0.6550189 0.6738099 0.7081864 0.8017003 0.8184356 0.8312264 0.8407710 0.8430571 0.8524512 0.8533124 0.8535305 0.8557291 0.8600400 0.8715329 0.8715334 0.8756201 0.8807748 0.8929446 0.9234392 0.9270841 0.9335859 0.9650492 0.9913761 1.0043274 1.0292437 1.0656986 1.0723782 1.0929077 1.1300838 1.1641148 1.2026630 1.2277126 1.2653322 1.2759746 1.3263786 1.4016260 1.4300164 1.4688420 1.5840957 1.5924570 1.6580478 1.6613054 1.6880473 1.6981171 1.7248609 1.7713021 1.7908411 1.8150017 1.8522192 1.9047541 1.9355897 1.9498004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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 98 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)) : 1.910 698.080 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.07407 0.29630 0.00000 232 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469596 -3.3460338 -3.3445724 -3.3436542 -3.3374524 -3.3369466 -1.9685146 -1.9683984 -1.9679936 -1.9679341 -1.9679209 -1.9678611 -1.9676584 -1.9676405 -1.9668180 -1.9668114 -1.7249510 -1.7151559 -0.8012961 -0.7614660 -0.5426096 -0.5312570 -0.5166612 -0.5150551 -0.4788822 -0.4077484 -0.2285068 -0.1713578 0.2739632 0.2775360 0.3119517 0.3157145 0.3187652 0.3296392 0.3430814 0.3477777 0.3732387 0.3839063 0.3912037 0.4199603 0.4279998 0.4805075 0.5003501 0.5021052 0.5066931 0.5242264 0.6178988 0.6405843 0.6651356 0.7010030 0.7995252 0.8299163 0.8327256 0.8362388 0.8421746 0.8474056 0.8514008 0.8531668 0.8583052 0.8613169 0.8696450 0.8698075 0.8769951 0.8840399 0.9077533 0.9179570 0.9367964 0.9511434 0.9661478 0.9699070 1.0017843 1.0343874 1.0800767 1.0844401 1.1126342 1.1256255 1.2155128 1.2270432 1.2280216 1.2449618 1.2779080 1.3087907 1.3795953 1.4155701 1.4567656 1.4951273 1.5496473 1.6028596 1.6137528 1.7045731 1.7526090 1.7979405 1.8579041 1.8662360 1.8882775 1.8895893 1.9641494 1.9894422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1070.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.290 306.162 Mflops Seclr4(Backtransform (CPU)) : 0.490 50.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 5.8 K= 0.07407 0.29630 0.08333 233 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469592 -3.3460335 -3.3445722 -3.3436537 -3.3374520 -3.3369464 -1.9685089 -1.9683946 -1.9679747 -1.9679288 -1.9679098 -1.9678612 -1.9676547 -1.9676313 -1.9668123 -1.9667970 -1.7249508 -1.7151560 -0.8012961 -0.7614664 -0.5426396 -0.5311793 -0.5166616 -0.5150880 -0.4788989 -0.4077465 -0.2284333 -0.1714232 0.2744661 0.2773002 0.3114736 0.3158380 0.3188359 0.3272051 0.3432343 0.3499308 0.3737236 0.3820643 0.3925393 0.4200836 0.4280228 0.4805573 0.5003451 0.5021249 0.5066942 0.5240416 0.6182781 0.6409026 0.6660828 0.7010010 0.7996161 0.8293728 0.8329627 0.8364813 0.8421409 0.8477574 0.8512482 0.8540029 0.8585302 0.8615012 0.8698133 0.8699112 0.8769346 0.8838247 0.9067508 0.9196567 0.9353190 0.9512036 0.9591441 0.9779400 1.0017918 1.0347278 1.0676440 1.0946075 1.1097880 1.1294674 1.2074918 1.2145135 1.2369773 1.2529863 1.2780225 1.3093578 1.3805536 1.4184699 1.4592801 1.4974759 1.5520855 1.6007137 1.6174474 1.7057095 1.7512787 1.7994948 1.8527653 1.8600868 1.8801847 1.8917932 1.9611782 1.9851304 1.9946479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2736.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1349.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 464.111 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.29630 0.16667 234 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469593 -3.3460335 -3.3445725 -3.3436533 -3.3374519 -3.3369468 -1.9685091 -1.9683894 -1.9679732 -1.9679316 -1.9679034 -1.9678664 -1.9676514 -1.9676327 -1.9668162 -1.9667956 -1.7249502 -1.7151566 -0.8012956 -0.7614701 -0.5427216 -0.5309658 -0.5166631 -0.5151835 -0.4789452 -0.4077436 -0.2282321 -0.1716031 0.2759599 0.2766582 0.3102291 0.3161296 0.3179421 0.3230138 0.3445103 0.3532553 0.3753052 0.3783620 0.3947461 0.4203939 0.4280875 0.4806922 0.5003252 0.5021690 0.5067046 0.5235074 0.6193169 0.6420282 0.6684245 0.7010367 0.7995267 0.8279957 0.8325579 0.8366650 0.8418662 0.8483468 0.8513513 0.8548829 0.8589030 0.8610586 0.8698065 0.8705467 0.8766447 0.8828204 0.9045781 0.9230928 0.9317868 0.9473608 0.9562331 0.9863669 1.0019138 1.0349362 1.0557149 1.1012264 1.1039993 1.1374072 1.1939252 1.2008342 1.2442438 1.2609821 1.2787389 1.3142697 1.3838192 1.4224826 1.4646847 1.5077865 1.5589002 1.5976575 1.6252635 1.7081847 1.7476157 1.8031254 1.8354975 1.8417162 1.8733252 1.8871150 1.9472855 1.9756711 1.9871122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.050 6606.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1651.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 805.713 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.07407 0.29630 0.25000 235 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469594 -3.3460336 -3.3445725 -3.3436537 -3.3374518 -3.3369472 -1.9685186 -1.9683955 -1.9679692 -1.9679308 -1.9679043 -1.9678680 -1.9676470 -1.9676341 -1.9668254 -1.9667948 -1.7249496 -1.7151577 -0.8012956 -0.7614767 -0.5428304 -0.5306735 -0.5166658 -0.5153188 -0.4790085 -0.4077409 -0.2279547 -0.1718514 0.2757577 0.2784647 0.3080668 0.3136718 0.3165943 0.3219980 0.3468144 0.3553792 0.3738622 0.3783162 0.3965162 0.4207733 0.4281870 0.4808952 0.5002939 0.5022228 0.5067415 0.5227055 0.6207540 0.6441211 0.6711048 0.7012359 0.7992481 0.8259493 0.8320959 0.8366842 0.8416477 0.8493018 0.8518935 0.8551287 0.8591365 0.8603461 0.8697935 0.8717028 0.8758707 0.8816248 0.9022543 0.9253357 0.9287941 0.9413681 0.9570993 0.9909941 1.0035542 1.0329495 1.0508183 1.0974197 1.1029483 1.1427471 1.1807265 1.1932658 1.2483812 1.2616920 1.2801441 1.3247305 1.3886118 1.4256212 1.4670046 1.5295204 1.5689937 1.5976317 1.6351590 1.7107831 1.7425016 1.8020516 1.8101247 1.8194164 1.8643142 1.8814294 1.9301904 1.9637727 1.9813880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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)) : 0.060 5622.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1367.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 419.068 Mflops Seclr4(Backtransform (CPU)) : 0.350 71.281 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 4.4 K= 0.07407 0.29630 0.33333 236 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469595 -3.3460339 -3.3445728 -3.3436540 -3.3374527 -3.3369479 -1.9685188 -1.9683993 -1.9679873 -1.9679467 -1.9679218 -1.9678714 -1.9676511 -1.9676360 -1.9668324 -1.9668135 -1.7249488 -1.7151587 -0.8012961 -0.7614835 -0.5429353 -0.5303800 -0.5166684 -0.5154608 -0.4790714 -0.4077377 -0.2276745 -0.1721028 0.2748737 0.2819151 0.3035196 0.3106023 0.3169378 0.3223260 0.3497362 0.3562366 0.3694834 0.3816068 0.3975329 0.4211065 0.4282989 0.4811148 0.5002652 0.5022603 0.5068119 0.5218212 0.6222178 0.6468069 0.6732396 0.7015939 0.7989050 0.8238554 0.8314970 0.8368329 0.8411952 0.8504369 0.8521295 0.8547853 0.8583023 0.8601687 0.8696947 0.8729355 0.8740712 0.8811731 0.8998178 0.9217446 0.9304337 0.9376308 0.9579888 0.9916703 1.0063106 1.0300218 1.0523825 1.0910841 1.1018126 1.1405078 1.1707497 1.1952626 1.2495999 1.2592170 1.2810264 1.3350798 1.3929553 1.4306640 1.4653967 1.5547999 1.5795516 1.6059128 1.6470395 1.7116724 1.7343884 1.7718451 1.7856950 1.8202486 1.8501764 1.8791915 1.9179432 1.9536966 1.9743197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2587.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1245.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 511.547 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.974 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.07407 0.29630 0.41667 237 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469601 -3.3460341 -3.3445724 -3.3436539 -3.3374519 -3.3369486 -1.9685129 -1.9684065 -1.9679887 -1.9679478 -1.9679211 -1.9678642 -1.9676543 -1.9676344 -1.9668335 -1.9667958 -1.7249481 -1.7151594 -0.8012944 -0.7614902 -0.5430095 -0.5301629 -0.5166706 -0.5155687 -0.4791174 -0.4077351 -0.2274674 -0.1722886 0.2742276 0.2862568 0.2975388 0.3094772 0.3171788 0.3226923 0.3526726 0.3565766 0.3654914 0.3843060 0.3978748 0.4213283 0.4283923 0.4812933 0.5002457 0.5022881 0.5068876 0.5211330 0.6233114 0.6491328 0.6744931 0.7019560 0.7986385 0.8223066 0.8312770 0.8368963 0.8412792 0.8520329 0.8526948 0.8546059 0.8567776 0.8603584 0.8698419 0.8725693 0.8739527 0.8819283 0.8978446 0.9183500 0.9306547 0.9374906 0.9584957 0.9915653 1.0075218 1.0288771 1.0559096 1.0860636 1.0998341 1.1354524 1.1646617 1.2019104 1.2477416 1.2580429 1.2809021 1.3415157 1.3957898 1.4370940 1.4621008 1.5720556 1.5858384 1.6287687 1.6611991 1.7063536 1.7212441 1.7353569 1.7759705 1.8203364 1.8414292 1.8775694 1.9115532 1.9499733 1.9645036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1297.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 383.352 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.5 K= 0.07407 0.29630 0.50000 238 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469605 -3.3460341 -3.3445724 -3.3436539 -3.3374519 -3.3369490 -1.9685146 -1.9684060 -1.9679870 -1.9679513 -1.9679234 -1.9678720 -1.9676527 -1.9676314 -1.9668339 -1.9667936 -1.7249479 -1.7151596 -0.8012940 -0.7614919 -0.5430362 -0.5300831 -0.5166714 -0.5156091 -0.4791340 -0.4077344 -0.2273913 -0.1723571 0.2739914 0.2905286 0.2926198 0.3091733 0.3172639 0.3228343 0.3540734 0.3569261 0.3634439 0.3853612 0.3978992 0.4214043 0.4284292 0.4813610 0.5002387 0.5022963 0.5069195 0.5208692 0.6237170 0.6500605 0.6748985 0.7020977 0.7985200 0.8217590 0.8311554 0.8370121 0.8411832 0.8527808 0.8529881 0.8547070 0.8553363 0.8603360 0.8700102 0.8719509 0.8743379 0.8827638 0.8968472 0.9170656 0.9302832 0.9379931 0.9586813 0.9916149 1.0076207 1.0288046 1.0576713 1.0839317 1.0987936 1.1332721 1.1625803 1.2053712 1.2460943 1.2580447 1.2806331 1.3435650 1.3967971 1.4404333 1.4600798 1.5776745 1.5876440 1.6517044 1.6642899 1.7031614 1.7055121 1.7212325 1.7752326 1.8168280 1.8410400 1.8764523 1.9099375 1.9508116 1.9581509 1.9996912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 2.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2156.220 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 924.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.460 373.911 Mflops Seclr4(Backtransform (CPU)) : 0.050 485.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.2, HORB = 0.0, DIAG = 4.7 K= 0.07407 0.33333 0.00000 239 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468037 -3.3458047 -3.3448052 -3.3438123 -3.3374097 -3.3369861 -1.9684838 -1.9683913 -1.9679906 -1.9679399 -1.9679038 -1.9678540 -1.9676404 -1.9676207 -1.9668143 -1.9667972 -1.7237370 -1.7155212 -0.8019012 -0.7700249 -0.5400116 -0.5316158 -0.5180557 -0.5155794 -0.4709377 -0.4103954 -0.2214705 -0.1723216 0.2713438 0.2750024 0.3165087 0.3180255 0.3244418 0.3282048 0.3454854 0.3473902 0.3756956 0.3808555 0.3887433 0.4231465 0.4309897 0.4761342 0.4947996 0.4991984 0.5013795 0.5199156 0.6236391 0.6370701 0.6619240 0.6940837 0.8014268 0.8298560 0.8316203 0.8333021 0.8432183 0.8472888 0.8539103 0.8540089 0.8588587 0.8617510 0.8688248 0.8702914 0.8777627 0.8850080 0.9090961 0.9226635 0.9326403 0.9359223 0.9636479 0.9721551 1.0123078 1.0310409 1.0849956 1.0941780 1.1060839 1.1433787 1.1991683 1.2204515 1.2326576 1.2689194 1.2937010 1.3151964 1.3687610 1.4125524 1.4397780 1.5149535 1.5415888 1.6205281 1.6267219 1.7197164 1.7591802 1.8242253 1.8367634 1.8506305 1.9087867 1.9120653 1.9465981 1.9883204 1.9943693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 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 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) : 0.8 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)) : 0.800 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 501.715 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.07407 0.33333 0.08333 240 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468037 -3.3458048 -3.3448057 -3.3438125 -3.3374098 -3.3369865 -1.9684849 -1.9683933 -1.9679922 -1.9679452 -1.9679091 -1.9678627 -1.9676480 -1.9676246 -1.9668087 -1.9668015 -1.7237369 -1.7155212 -0.8019020 -0.7700273 -0.5400374 -0.5315418 -0.5180576 -0.5155964 -0.4709669 -0.4104114 -0.2213728 -0.1723915 0.2713045 0.2751833 0.3162111 0.3182016 0.3227407 0.3281965 0.3442364 0.3501861 0.3761830 0.3791735 0.3899177 0.4233258 0.4308943 0.4761936 0.4947903 0.4991791 0.5013774 0.5196474 0.6240744 0.6375687 0.6627861 0.6941312 0.8012209 0.8295476 0.8315112 0.8332312 0.8428564 0.8476222 0.8531089 0.8547352 0.8590840 0.8615535 0.8686012 0.8703397 0.8775126 0.8846247 0.9079959 0.9241860 0.9295195 0.9383232 0.9585665 0.9778623 1.0111630 1.0318797 1.0750250 1.0972003 1.1088004 1.1457565 1.1958977 1.2118648 1.2372800 1.2702016 1.2954381 1.3167726 1.3699710 1.4168757 1.4426770 1.5156909 1.5438545 1.6162298 1.6311352 1.7193614 1.7580822 1.8249490 1.8343149 1.8443180 1.9030676 1.9141693 1.9438791 1.9826200 1.9945741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 2.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3021.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1132.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 431.603 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.9, HORB = 0.0, DIAG = 4.1 K= 0.07407 0.33333 0.16667 241 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468040 -3.3458050 -3.3448058 -3.3438132 -3.3374098 -3.3369869 -1.9684919 -1.9683935 -1.9679907 -1.9679495 -1.9679124 -1.9678743 -1.9676511 -1.9676358 -1.9668131 -1.9667985 -1.7237365 -1.7155218 -0.8019037 -0.7700337 -0.5401064 -0.5313382 -0.5180612 -0.5156463 -0.4710468 -0.4104552 -0.2211044 -0.1725841 0.2711263 0.2758138 0.3152413 0.3186277 0.3187047 0.3281719 0.3445439 0.3535889 0.3751472 0.3782451 0.3918751 0.4238416 0.4306100 0.4763728 0.4947673 0.4991285 0.5013879 0.5189052 0.6252691 0.6390453 0.6650685 0.6943255 0.8007413 0.8284052 0.8314435 0.8330216 0.8421134 0.8481938 0.8526394 0.8552599 0.8595482 0.8612062 0.8684225 0.8706544 0.8768229 0.8837265 0.9057282 0.9250542 0.9278226 0.9398306 0.9533179 0.9855436 1.0082347 1.0341467 1.0614594 1.0964276 1.1118590 1.1508710 1.1877401 1.2009345 1.2400984 1.2711834 1.2993129 1.3239476 1.3735452 1.4231382 1.4535122 1.5191612 1.5506681 1.6101942 1.6379497 1.7179275 1.7556058 1.8183036 1.8272855 1.8345916 1.8947239 1.9111269 1.9351628 1.9730153 1.9938779 1.9997090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.9 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)) : 0.970 1018.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 389.762 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 4.5 K= 0.07407 0.33333 0.25000 242 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468040 -3.3458051 -3.3448056 -3.3438126 -3.3374096 -3.3369871 -1.9684974 -1.9683869 -1.9679723 -1.9679483 -1.9679069 -1.9678699 -1.9676466 -1.9676304 -1.9668187 -1.9667956 -1.7237359 -1.7155227 -0.8019057 -0.7700389 -0.5401952 -0.5310605 -0.5180648 -0.5157173 -0.4711541 -0.4105154 -0.2207336 -0.1728511 0.2707818 0.2769800 0.3120291 0.3155975 0.3192924 0.3282191 0.3465021 0.3558792 0.3708938 0.3809998 0.3933221 0.4246299 0.4301442 0.4766343 0.4947372 0.4990598 0.5014214 0.5178640 0.6269181 0.6413165 0.6680479 0.6947010 0.8000297 0.8270134 0.8314920 0.8332064 0.8413398 0.8495614 0.8526311 0.8552363 0.8600138 0.8607155 0.8680484 0.8718413 0.8761086 0.8831454 0.9036074 0.9206650 0.9318796 0.9383609 0.9523415 0.9914393 1.0047578 1.0366862 1.0515274 1.0934913 1.1114534 1.1515594 1.1790032 1.1968152 1.2410255 1.2694136 1.3019443 1.3366409 1.3784298 1.4280229 1.4662547 1.5294387 1.5621566 1.6058335 1.6453742 1.7145321 1.7532342 1.7951762 1.8072929 1.8408527 1.8839009 1.9039049 1.9268651 1.9647616 1.9849263 1.9911851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1661.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 590.817 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.1, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.33333 0.33333 243 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468043 -3.3458051 -3.3448052 -3.3438127 -3.3374100 -3.3369876 -1.9684933 -1.9683884 -1.9679861 -1.9679613 -1.9679124 -1.9678678 -1.9676480 -1.9676309 -1.9668241 -1.9668107 -1.7237352 -1.7155235 -0.8019080 -0.7700470 -0.5402792 -0.5307838 -0.5180697 -0.5157935 -0.4712619 -0.4105753 -0.2203583 -0.1731232 0.2703772 0.2785454 0.3071327 0.3145293 0.3198866 0.3283556 0.3494663 0.3569989 0.3663256 0.3844323 0.3938365 0.4255967 0.4294920 0.4769140 0.4947061 0.4989732 0.5014814 0.5167848 0.6285961 0.6438122 0.6708608 0.6952393 0.7990982 0.8255101 0.8311228 0.8332979 0.8404546 0.8510617 0.8525170 0.8550752 0.8592504 0.8606206 0.8678563 0.8727047 0.8745752 0.8831866 0.9019594 0.9160190 0.9327739 0.9384594 0.9534394 0.9941546 1.0024635 1.0354309 1.0495372 1.0897101 1.1090867 1.1454003 1.1724001 1.2008960 1.2419347 1.2660852 1.3027102 1.3488473 1.3826223 1.4354627 1.4701872 1.5473044 1.5762444 1.6070063 1.6540879 1.7093482 1.7459104 1.7660912 1.7870486 1.8480041 1.8727324 1.8974767 1.9227329 1.9541228 1.9778024 1.9875193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3714.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1759.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 768.585 Mflops Seclr4(Backtransform (CPU)) : 0.030 835.001 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.33333 0.41667 244 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468049 -3.3458052 -3.3448055 -3.3438130 -3.3374095 -3.3369881 -1.9684955 -1.9683997 -1.9679861 -1.9679606 -1.9679087 -1.9678696 -1.9676502 -1.9676342 -1.9668248 -1.9667908 -1.7237347 -1.7155241 -0.8019086 -0.7700531 -0.5403385 -0.5305805 -0.5180735 -0.5158515 -0.4713409 -0.4106203 -0.2200804 -0.1733256 0.2700625 0.2800645 0.3032959 0.3139462 0.3203039 0.3284979 0.3530653 0.3573906 0.3617825 0.3876581 0.3933550 0.4266486 0.4286714 0.4771311 0.4946798 0.4989053 0.5015427 0.5159792 0.6298535 0.6457440 0.6728387 0.6957502 0.7982959 0.8244868 0.8309166 0.8333096 0.8400635 0.8525509 0.8529150 0.8548597 0.8579453 0.8606359 0.8677332 0.8726342 0.8737373 0.8839171 0.9011331 0.9122011 0.9314318 0.9408130 0.9544216 0.9948342 1.0016567 1.0319853 1.0525150 1.0863978 1.1064744 1.1391199 1.1682681 1.2068501 1.2429111 1.2629286 1.3023983 1.3567223 1.3851793 1.4456549 1.4660502 1.5646976 1.5822174 1.6233830 1.6634846 1.7043987 1.7242048 1.7382438 1.7820888 1.8478058 1.8685877 1.8952714 1.9186962 1.9471995 1.9744239 1.9880659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2579.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1341.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 487.763 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.8, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.33333 0.50000 245 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468052 -3.3458055 -3.3448056 -3.3438131 -3.3374094 -3.3369886 -1.9684970 -1.9684032 -1.9679776 -1.9679602 -1.9679198 -1.9678725 -1.9676503 -1.9676354 -1.9668234 -1.9667888 -1.7237345 -1.7155243 -0.8019092 -0.7700559 -0.5403599 -0.5305064 -0.5180748 -0.5158738 -0.4713699 -0.4106368 -0.2199780 -0.1734005 0.2699457 0.2807426 0.3018064 0.3137511 0.3204517 0.3285598 0.3566190 0.3570445 0.3583376 0.3893578 0.3926331 0.4276231 0.4277808 0.4772143 0.4946707 0.4988801 0.5015658 0.5156794 0.6303244 0.6464608 0.6735446 0.6959780 0.7979657 0.8241408 0.8307804 0.8332737 0.8400299 0.8526341 0.8539088 0.8548557 0.8568340 0.8605425 0.8676974 0.8722953 0.8738514 0.8843011 0.9009735 0.9106002 0.9307629 0.9418613 0.9548200 0.9951618 1.0012009 1.0305967 1.0541191 1.0849910 1.1052783 1.1367659 1.1668632 1.2094312 1.2433547 1.2615718 1.3020998 1.3593180 1.3860776 1.4538598 1.4598152 1.5757876 1.5778844 1.6426508 1.6618879 1.7049175 1.7156571 1.7177333 1.7836574 1.8441749 1.8701126 1.8950853 1.9161625 1.9454891 1.9733227 1.9904810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.1 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3582.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1511.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 392.041 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.326 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 4.1 K= 0.07407 0.37037 0.00000 246 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3466277 -3.3455692 -3.3450451 -3.3439914 -3.3373649 -3.3370287 -1.9684728 -1.9683930 -1.9679937 -1.9679422 -1.9679062 -1.9678556 -1.9676397 -1.9676069 -1.9668133 -1.9667876 -1.7225166 -1.7159984 -0.8019985 -0.7776982 -0.5373111 -0.5311608 -0.5196341 -0.5166642 -0.4630686 -0.4144381 -0.2139764 -0.1741295 0.2674550 0.2713766 0.3202198 0.3206004 0.3275100 0.3276552 0.3492590 0.3524902 0.3770426 0.3782136 0.3873324 0.4228633 0.4360124 0.4716137 0.4895227 0.4953919 0.4978760 0.5149948 0.6288284 0.6359098 0.6598693 0.6871119 0.8029518 0.8264030 0.8294140 0.8325959 0.8448655 0.8473811 0.8547194 0.8561079 0.8597645 0.8625834 0.8674029 0.8706976 0.8779654 0.8852928 0.9081521 0.9216230 0.9269059 0.9313128 0.9618499 0.9716876 1.0236999 1.0298840 1.0827401 1.0989201 1.1056461 1.1639458 1.1827260 1.2175452 1.2352564 1.2791697 1.3182773 1.3237755 1.3578239 1.4077876 1.4279255 1.5386577 1.5423670 1.6334831 1.6373426 1.7252927 1.7535055 1.8121295 1.8462875 1.8502963 1.9156657 1.9293977 1.9404899 1.9633324 1.9842976 1.9990810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1259.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 442.391 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.37037 0.08333 247 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466280 -3.3455695 -3.3450449 -3.3439918 -3.3373649 -3.3370295 -1.9684746 -1.9683910 -1.9679951 -1.9679610 -1.9679042 -1.9678743 -1.9676410 -1.9676126 -1.9668054 -1.9668003 -1.7225166 -1.7159985 -0.8019995 -0.7777005 -0.5373319 -0.5310927 -0.5196355 -0.5166662 -0.4631078 -0.4144656 -0.2138700 -0.1741890 0.2669790 0.2716226 0.3202507 0.3206197 0.3237845 0.3311017 0.3476088 0.3545403 0.3763583 0.3778070 0.3883816 0.4229724 0.4359115 0.4716838 0.4895134 0.4953444 0.4978829 0.5147191 0.6292761 0.6364287 0.6605899 0.6872616 0.8027997 0.8265514 0.8291038 0.8324011 0.8443954 0.8478566 0.8542153 0.8560384 0.8599749 0.8625285 0.8670471 0.8706278 0.8776352 0.8850734 0.9068290 0.9211445 0.9277277 0.9322918 0.9582567 0.9754659 1.0219766 1.0311216 1.0786910 1.0917894 1.1126035 1.1657151 1.1811529 1.2114551 1.2369524 1.2789267 1.3202736 1.3262358 1.3590644 1.4155220 1.4285717 1.5390620 1.5441318 1.6284489 1.6406632 1.7235653 1.7536459 1.8097844 1.8392792 1.8528056 1.9155489 1.9257190 1.9381275 1.9668843 1.9747189 1.9966025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.950 1040.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.300 248.566 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 6.4 K= 0.07407 0.37037 0.16667 248 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466284 -3.3455695 -3.3450452 -3.3439918 -3.3373647 -3.3370298 -1.9684741 -1.9683916 -1.9679986 -1.9679674 -1.9679087 -1.9678736 -1.9676434 -1.9676211 -1.9668040 -1.9667921 -1.7225162 -1.7159989 -0.8020021 -0.7777067 -0.5373865 -0.5309052 -0.5196406 -0.5166742 -0.4632141 -0.4145407 -0.2135769 -0.1743532 0.2659730 0.2719806 0.3195333 0.3202396 0.3213139 0.3339995 0.3460179 0.3572956 0.3729549 0.3791881 0.3902853 0.4232888 0.4356205 0.4718856 0.4894905 0.4952277 0.4979177 0.5139736 0.6305150 0.6378967 0.6625637 0.6877055 0.8023153 0.8270772 0.8284084 0.8319554 0.8435516 0.8486719 0.8536728 0.8558437 0.8603748 0.8623163 0.8668376 0.8710960 0.8770766 0.8847086 0.9045020 0.9192299 0.9310113 0.9332622 0.9537906 0.9809023 1.0172564 1.0344644 1.0669427 1.0881220 1.1169728 1.1652204 1.1802288 1.2035910 1.2360895 1.2781829 1.3246283 1.3339644 1.3629036 1.4295833 1.4357798 1.5406157 1.5499029 1.6207438 1.6440222 1.7182937 1.7544987 1.8028491 1.8220703 1.8584569 1.9060842 1.9179607 1.9370771 1.9627074 1.9737315 1.9887851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2089.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1152.877 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 392.181 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 4.5 K= 0.07407 0.37037 0.25000 249 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466287 -3.3455697 -3.3450454 -3.3439920 -3.3373649 -3.3370304 -1.9684864 -1.9683933 -1.9679977 -1.9679651 -1.9679062 -1.9678804 -1.9676465 -1.9676267 -1.9668163 -1.9667996 -1.7225159 -1.7159996 -0.8020070 -0.7777138 -0.5374572 -0.5306514 -0.5196468 -0.5166878 -0.4633588 -0.4146443 -0.2131718 -0.1745826 0.2649708 0.2720433 0.3165672 0.3194060 0.3220564 0.3358965 0.3460146 0.3593210 0.3687701 0.3814944 0.3918428 0.4237685 0.4351901 0.4721717 0.4894576 0.4950622 0.4979703 0.5129440 0.6322399 0.6399544 0.6652673 0.6883642 0.8015986 0.8272106 0.8278288 0.8314421 0.8423357 0.8500163 0.8531313 0.8554961 0.8605453 0.8617677 0.8660884 0.8716745 0.8761636 0.8844708 0.9024230 0.9164532 0.9323734 0.9354895 0.9521094 0.9850620 1.0110796 1.0389876 1.0548416 1.0861536 1.1164505 1.1568740 1.1805932 1.2035976 1.2336483 1.2766606 1.3260133 1.3468419 1.3688121 1.4343735 1.4570871 1.5444366 1.5606769 1.6134263 1.6469679 1.7097096 1.7559595 1.7859001 1.8040596 1.8649363 1.8860762 1.9116093 1.9392267 1.9543582 1.9791782 1.9813543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1197.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.410 244.981 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 6.4 K= 0.07407 0.37037 0.33333 250 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466287 -3.3455694 -3.3450453 -3.3439914 -3.3373646 -3.3370301 -1.9684804 -1.9683861 -1.9679815 -1.9679680 -1.9679010 -1.9678767 -1.9676425 -1.9676278 -1.9668084 -1.9667917 -1.7225152 -1.7160002 -0.8020097 -0.7777206 -0.5375219 -0.5303987 -0.5196524 -0.5167040 -0.4635032 -0.4147461 -0.2127606 -0.1748178 0.2642371 0.2717686 0.3141476 0.3187593 0.3228538 0.3367164 0.3477815 0.3604797 0.3643918 0.3842059 0.3926446 0.4243211 0.4347105 0.4724758 0.4894282 0.4949011 0.4980441 0.5119054 0.6340423 0.6420215 0.6680041 0.6891036 0.8008907 0.8264946 0.8285981 0.8310276 0.8412931 0.8516085 0.8529974 0.8554334 0.8607978 0.8612620 0.8656907 0.8723929 0.8749759 0.8848340 0.9017578 0.9129654 0.9306355 0.9397815 0.9526670 0.9877673 1.0055137 1.0396109 1.0493582 1.0842333 1.1131519 1.1474147 1.1789370 1.2088287 1.2331051 1.2746058 1.3255291 1.3589862 1.3742795 1.4421043 1.4717859 1.5525489 1.5756172 1.6097301 1.6516044 1.6997682 1.7522414 1.7565152 1.7953598 1.8641369 1.8764415 1.9044647 1.9415422 1.9479174 1.9708392 1.9869734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1343.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 437.409 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.37037 0.41667 251 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466291 -3.3455694 -3.3450446 -3.3439915 -3.3373646 -3.3370307 -1.9684857 -1.9683839 -1.9679815 -1.9679711 -1.9678989 -1.9678732 -1.9676438 -1.9676339 -1.9668225 -1.9667869 -1.7225149 -1.7160006 -0.8020130 -0.7777272 -0.5375675 -0.5302144 -0.5196569 -0.5167180 -0.4636091 -0.4148210 -0.2124559 -0.1749939 0.2638375 0.2713797 0.3126957 0.3182693 0.3234267 0.3369535 0.3506016 0.3601423 0.3610903 0.3865909 0.3926742 0.4247836 0.4343137 0.4727071 0.4894047 0.4947815 0.4981052 0.5111350 0.6354379 0.6434832 0.6700254 0.6897223 0.8003236 0.8258003 0.8292201 0.8303498 0.8403369 0.8526201 0.8533244 0.8553304 0.8602682 0.8608244 0.8656561 0.8724091 0.8741485 0.8854203 0.9025562 0.9089078 0.9293061 0.9427113 0.9535099 0.9894394 1.0018780 1.0341405 1.0521420 1.0825073 1.1094796 1.1409109 1.1776623 1.2123912 1.2347837 1.2726866 1.3244160 1.3682754 1.3763386 1.4515639 1.4754309 1.5642300 1.5829305 1.6196361 1.6568033 1.6924142 1.7268681 1.7378211 1.7957823 1.8591606 1.8732227 1.9010567 1.9429222 1.9470068 1.9609060 1.9889013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 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)) : 1.080 920.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.950 222.748 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 7.2 K= 0.07407 0.37037 0.50000 252 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3466289 -3.3455698 -3.3450447 -3.3439916 -3.3373642 -3.3370314 -1.9684847 -1.9683782 -1.9679754 -1.9679707 -1.9679136 -1.9678715 -1.9676444 -1.9676363 -1.9668186 -1.9667823 -1.7225147 -1.7160008 -0.8020132 -0.7777286 -0.5375829 -0.5301471 -0.5196584 -0.5167236 -0.4636482 -0.4148487 -0.2123436 -0.1750591 0.2637206 0.2711984 0.3122212 0.3180858 0.3236348 0.3369971 0.3526593 0.3577092 0.3611915 0.3876487 0.3924716 0.4249691 0.4341543 0.4727960 0.4893944 0.4947358 0.4981284 0.5108512 0.6359684 0.6440100 0.6707769 0.6899631 0.8001235 0.8255947 0.8298157 0.8298209 0.8401641 0.8526696 0.8542459 0.8549702 0.8595912 0.8607727 0.8657510 0.8722659 0.8739345 0.8856025 0.9050274 0.9051859 0.9288293 0.9438582 0.9539368 0.9901473 1.0006115 1.0317559 1.0537286 1.0817479 1.1078798 1.1387071 1.1772451 1.2133992 1.2359788 1.2718711 1.3238623 1.3740672 1.3743865 1.4568272 1.4741752 1.5739066 1.5781928 1.6355119 1.6538165 1.6908647 1.7157416 1.7257278 1.7976607 1.8595084 1.8684557 1.9014443 1.9450343 1.9476262 1.9543525 1.9892857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1764.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 556.576 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.40741 0.00000 253 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3464344 -3.3453309 -3.3452881 -3.3441887 -3.3373186 -3.3370747 -1.9684639 -1.9684042 -1.9680015 -1.9679776 -1.9679081 -1.9678891 -1.9676387 -1.9676313 -1.9668168 -1.9667984 -1.7213220 -1.7165964 -0.8014285 -0.7843546 -0.5346091 -0.5300686 -0.5213401 -0.5182481 -0.4552558 -0.4196597 -0.2063488 -0.1769559 0.2637277 0.2673413 0.3221599 0.3239781 0.3271378 0.3288278 0.3542552 0.3602726 0.3761553 0.3774526 0.3872439 0.4195148 0.4420528 0.4672530 0.4850030 0.4899771 0.4971470 0.5100297 0.6331544 0.6362179 0.6593175 0.6803113 0.8045579 0.8211540 0.8285988 0.8312497 0.8463822 0.8476822 0.8548774 0.8574815 0.8600614 0.8631895 0.8662929 0.8706234 0.8774397 0.8852479 0.9056237 0.9108052 0.9294082 0.9317190 0.9605695 0.9690180 1.0318811 1.0357422 1.0744635 1.0966976 1.1114283 1.1670581 1.1879522 1.2186705 1.2357181 1.2838983 1.3318239 1.3328362 1.3481106 1.3870748 1.4488218 1.5490253 1.5607533 1.6389751 1.6464048 1.7068344 1.7456230 1.8046987 1.8530429 1.8608599 1.8948666 1.9171883 1.9578998 1.9629458 1.9773165 1.9988101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1212.210 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 410.325 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.3 K= 0.07407 0.40741 0.08333 254 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464343 -3.3453306 -3.3452881 -3.3441883 -3.3373179 -3.3370749 -1.9684628 -1.9684036 -1.9680012 -1.9679715 -1.9678999 -1.9678800 -1.9676378 -1.9676259 -1.9668061 -1.9668015 -1.7213221 -1.7165964 -0.8014298 -0.7843569 -0.5346246 -0.5300084 -0.5213417 -0.5182366 -0.4553011 -0.4196946 -0.2062472 -0.1769927 0.2630930 0.2673386 0.3223591 0.3238898 0.3248453 0.3316167 0.3536543 0.3609631 0.3748059 0.3778283 0.3881627 0.4195061 0.4419788 0.4673237 0.4849970 0.4899432 0.4971409 0.5098040 0.6335169 0.6367322 0.6598897 0.6805857 0.8044692 0.8214561 0.8284705 0.8311526 0.8460644 0.8482994 0.8547930 0.8572582 0.8603680 0.8632821 0.8660735 0.8708828 0.8775109 0.8852615 0.9042115 0.9116614 0.9299918 0.9322764 0.9581351 0.9712118 1.0331451 1.0337871 1.0737891 1.0886571 1.1161172 1.1659532 1.1890968 1.2146040 1.2358682 1.2833765 1.3335812 1.3347825 1.3498867 1.3961539 1.4494100 1.5502620 1.5615888 1.6363164 1.6455374 1.7058859 1.7445085 1.8036779 1.8433804 1.8638139 1.8949585 1.9202426 1.9477719 1.9577758 1.9802832 1.9999799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 0.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 361.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 430.522 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 6.0 K= 0.07407 0.40741 0.16667 255 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464344 -3.3453304 -3.3452878 -3.3441882 -3.3373176 -3.3370750 -1.9684614 -1.9684003 -1.9679962 -1.9679741 -1.9679026 -1.9678754 -1.9676357 -1.9676247 -1.9668040 -1.9667907 -1.7213218 -1.7165967 -0.8014333 -0.7843622 -0.5346655 -0.5298435 -0.5213456 -0.5182084 -0.4554248 -0.4197907 -0.2059678 -0.1770951 0.2616946 0.2669791 0.3221697 0.3227447 0.3243484 0.3352251 0.3524716 0.3623263 0.3716953 0.3788385 0.3900521 0.4194811 0.4417682 0.4675236 0.4849777 0.4898462 0.4971304 0.5091848 0.6345529 0.6380855 0.6614676 0.6813146 0.8042550 0.8223208 0.8281119 0.8306600 0.8453028 0.8491783 0.8544132 0.8566872 0.8607663 0.8634944 0.8656907 0.8713344 0.8771803 0.8853830 0.9018107 0.9126320 0.9307143 0.9340139 0.9548126 0.9742871 1.0275471 1.0372761 1.0683135 1.0797351 1.1197361 1.1608772 1.1909245 1.2114224 1.2331773 1.2822709 1.3352663 1.3420511 1.3566390 1.4176997 1.4514230 1.5546488 1.5640550 1.6295217 1.6431171 1.7022660 1.7413653 1.8016222 1.8229026 1.8692918 1.8867497 1.9252627 1.9318713 1.9566234 1.9805148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1577.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 779.617 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.40741 0.25000 256 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464346 -3.3453302 -3.3452880 -3.3441880 -3.3373178 -3.3370756 -1.9684698 -1.9683854 -1.9679941 -1.9679742 -1.9679013 -1.9678796 -1.9676377 -1.9676252 -1.9668140 -1.9667916 -1.7213216 -1.7165971 -0.8014394 -0.7843692 -0.5347178 -0.5296222 -0.5213507 -0.5181723 -0.4555935 -0.4199227 -0.2055815 -0.1772396 0.2602225 0.2660246 0.3206412 0.3226740 0.3250745 0.3388491 0.3513455 0.3635691 0.3678719 0.3803033 0.3919214 0.4194640 0.4414712 0.4678029 0.4849503 0.4897088 0.4971218 0.5083329 0.6361158 0.6398149 0.6636705 0.6822878 0.8040353 0.8234402 0.8275032 0.8300787 0.8440979 0.8503562 0.8538311 0.8562323 0.8608369 0.8637647 0.8645799 0.8717347 0.8762733 0.8856129 0.9000208 0.9127581 0.9298151 0.9370655 0.9534674 0.9764605 1.0196411 1.0422730 1.0561842 1.0780115 1.1187809 1.1524594 1.1898311 1.2159008 1.2294797 1.2809858 1.3363418 1.3491740 1.3688871 1.4420487 1.4559512 1.5637631 1.5678300 1.6214503 1.6408635 1.6948533 1.7362522 1.7886402 1.8104754 1.8621456 1.8766252 1.9217517 1.9337715 1.9581513 1.9772242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1270.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 468.571 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.8, HORB = 0.0, DIAG = 3.8 K= 0.07407 0.40741 0.33333 257 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464347 -3.3453304 -3.3452878 -3.3441876 -3.3373176 -3.3370755 -1.9684616 -1.9683849 -1.9679893 -1.9679739 -1.9678972 -1.9678753 -1.9676422 -1.9676226 -1.9668018 -1.9667914 -1.7213211 -1.7165976 -0.8014438 -0.7843768 -0.5347650 -0.5294027 -0.5213553 -0.5181380 -0.4557627 -0.4200548 -0.2051897 -0.1773898 0.2590860 0.2647195 0.3198766 0.3223183 0.3260168 0.3424011 0.3504400 0.3638930 0.3644777 0.3818657 0.3933501 0.4194700 0.4411685 0.4680888 0.4849204 0.4895713 0.4971305 0.5074752 0.6378990 0.6413613 0.6659517 0.6832475 0.8040709 0.8246836 0.8269814 0.8294595 0.8429681 0.8514711 0.8536162 0.8560480 0.8608020 0.8636940 0.8638565 0.8720683 0.8753974 0.8859244 0.8997530 0.9118456 0.9279495 0.9402793 0.9540081 0.9778783 1.0124475 1.0412848 1.0506903 1.0776553 1.1148394 1.1442116 1.1891919 1.2179474 1.2315344 1.2795825 1.3364658 1.3555087 1.3803890 1.4585069 1.4664019 1.5721428 1.5782832 1.6154782 1.6419252 1.6848797 1.7280647 1.7604519 1.8113024 1.8421650 1.8753629 1.9249234 1.9338659 1.9564612 1.9767281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 2.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2736.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1515.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 484.662 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.5, HORB = 0.0, DIAG = 3.5 K= 0.07407 0.40741 0.41667 258 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464349 -3.3453306 -3.3452874 -3.3441872 -3.3373175 -3.3370759 -1.9684611 -1.9683843 -1.9679824 -1.9679700 -1.9678962 -1.9678749 -1.9676392 -1.9676220 -1.9668120 -1.9667855 -1.7213208 -1.7165979 -0.8014478 -0.7843820 -0.5347971 -0.5292436 -0.5213574 -0.5181140 -0.4558867 -0.4201512 -0.2048990 -0.1775036 0.2584475 0.2635674 0.3196717 0.3219074 0.3267349 0.3456846 0.3496259 0.3605733 0.3649004 0.3830660 0.3942030 0.4194944 0.4409407 0.4683035 0.4848979 0.4894698 0.4971458 0.5068415 0.6394351 0.6422744 0.6676811 0.6839431 0.8041252 0.8258196 0.8266354 0.8288806 0.8419541 0.8521111 0.8537462 0.8560420 0.8607406 0.8628561 0.8639471 0.8720666 0.8747867 0.8862121 0.9009237 0.9098050 0.9265314 0.9426050 0.9547802 0.9788126 1.0080342 1.0334949 1.0539661 1.0772856 1.1106338 1.1387264 1.1898092 1.2157093 1.2373316 1.2782723 1.3358814 1.3607343 1.3869590 1.4674912 1.4756741 1.5780041 1.5891202 1.6190778 1.6452076 1.6770678 1.7149443 1.7359251 1.8032564 1.8401893 1.8712790 1.9279014 1.9328808 1.9548114 1.9783317 1.9969016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.090 3593.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1617.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 511.357 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.050 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 0.07407 0.40741 0.50000 259 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3464345 -3.3453300 -3.3452871 -3.3441876 -3.3373168 -3.3370751 -1.9684585 -1.9683833 -1.9679787 -1.9679704 -1.9678721 -1.9678677 -1.9676348 -1.9676297 -1.9668097 -1.9667754 -1.7213206 -1.7165980 -0.8014483 -0.7843836 -0.5348083 -0.5291849 -0.5213582 -0.5181050 -0.4559315 -0.4201867 -0.2047916 -0.1775459 0.2582603 0.2631008 0.3196762 0.3217173 0.3270025 0.3478435 0.3486407 0.3590910 0.3650418 0.3835173 0.3944788 0.4195073 0.4408553 0.4683875 0.4848893 0.4894338 0.4971557 0.5066103 0.6400882 0.6425324 0.6683369 0.6842002 0.8042789 0.8262185 0.8265943 0.8285357 0.8418227 0.8524218 0.8541664 0.8561264 0.8608129 0.8623656 0.8640918 0.8718944 0.8746942 0.8865250 0.9019291 0.9084218 0.9261481 0.9435299 0.9551912 0.9792215 1.0067161 1.0303647 1.0554815 1.0771261 1.1088669 1.1368669 1.1903140 1.2145459 1.2398438 1.2777003 1.3355212 1.3628597 1.3888748 1.4722265 1.4771437 1.5842445 1.5867832 1.6311096 1.6423893 1.6753340 1.7061310 1.7260491 1.7976154 1.8441352 1.8683000 1.9245573 1.9372669 1.9541761 1.9789911 1.9933710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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) : 2.5 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)) : 0.550 1818.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 860.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 825.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.8, HORB = 0.0, DIAG = 2.2 K= 0.07407 0.44444 0.00000 260 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3462247 -3.3455304 -3.3450911 -3.3443992 -3.3372701 -3.3371221 -1.9684385 -1.9683838 -1.9680034 -1.9679888 -1.9679065 -1.9678973 -1.9676431 -1.9676235 -1.9668087 -1.9667933 -1.7201823 -1.7173187 -0.8000449 -0.7899184 -0.5320108 -0.5287204 -0.5229512 -0.5201825 -0.4475203 -0.4258080 -0.1989285 -0.1808996 0.2611685 0.2637215 0.3237614 0.3261946 0.3270330 0.3292139 0.3598421 0.3660100 0.3748577 0.3772331 0.3899720 0.4136300 0.4482227 0.4631524 0.4818163 0.4850847 0.4976375 0.5055463 0.6362132 0.6371342 0.6605632 0.6739513 0.8065706 0.8164678 0.8282250 0.8300876 0.8477389 0.8481900 0.8555471 0.8582457 0.8605392 0.8626287 0.8679497 0.8708932 0.8778039 0.8845216 0.9031691 0.9036249 0.9315926 0.9328244 0.9601761 0.9655716 1.0366447 1.0470881 1.0663076 1.0890531 1.1195471 1.1528464 1.2124902 1.2248262 1.2337558 1.2829851 1.3294811 1.3345030 1.3470325 1.3714238 1.4870330 1.5607496 1.5710692 1.6375060 1.6540521 1.6701055 1.7496882 1.8140291 1.8332992 1.8673959 1.8716463 1.9194445 1.9531567 1.9745305 1.9899162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1592.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 605.130 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.07407 0.44444 0.08333 261 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462248 -3.3455308 -3.3450908 -3.3443994 -3.3372696 -3.3371226 -1.9684426 -1.9683934 -1.9680039 -1.9679878 -1.9679001 -1.9678917 -1.9676417 -1.9676336 -1.9668107 -1.9668006 -1.7201824 -1.7173187 -0.8000468 -0.7899210 -0.5320216 -0.5286742 -0.5229490 -0.5201607 -0.4475687 -0.4258495 -0.1988436 -0.1809062 0.2605079 0.2634409 0.3239696 0.3253857 0.3268261 0.3310027 0.3598888 0.3660249 0.3740623 0.3775414 0.3904399 0.4135017 0.4481730 0.4632068 0.4818079 0.4850530 0.4976121 0.5053843 0.6363576 0.6376657 0.6610397 0.6743163 0.8065704 0.8167605 0.8281633 0.8299072 0.8474156 0.8486190 0.8555615 0.8578741 0.8606314 0.8625997 0.8676403 0.8709966 0.8776096 0.8843675 0.9014695 0.9052904 0.9317774 0.9332397 0.9585791 0.9665258 1.0380848 1.0449251 1.0659675 1.0830766 1.1215985 1.1522585 1.2104870 1.2242340 1.2330267 1.2823716 1.3295944 1.3360033 1.3511974 1.3809405 1.4874499 1.5613545 1.5725939 1.6363154 1.6511711 1.6694007 1.7465407 1.8133619 1.8293221 1.8605287 1.8762968 1.9181954 1.9484031 1.9696120 1.9959489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1044.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 379.559 Mflops Seclr4(Backtransform (CPU)) : 0.050 484.138 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 4.5 K= 0.07407 0.44444 0.16667 262 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462245 -3.3455304 -3.3450906 -3.3443988 -3.3372691 -3.3371223 -1.9684410 -1.9683910 -1.9679992 -1.9679758 -1.9679008 -1.9678756 -1.9676380 -1.9676171 -1.9668012 -1.9667940 -1.7201822 -1.7173188 -0.8000511 -0.7899263 -0.5320480 -0.5285477 -0.5229413 -0.5201033 -0.4476999 -0.4259612 -0.1986104 -0.1809246 0.2589503 0.2624669 0.3241208 0.3244936 0.3273304 0.3339672 0.3600083 0.3660435 0.3720751 0.3782911 0.3916002 0.4131553 0.4480417 0.4633661 0.4817921 0.4849765 0.4975534 0.5049422 0.6370123 0.6389018 0.6623559 0.6752844 0.8067608 0.8177699 0.8279271 0.8295370 0.8468271 0.8494940 0.8553437 0.8574169 0.8610408 0.8627652 0.8674884 0.8714067 0.8775811 0.8845097 0.8998890 0.9069280 0.9318559 0.9349661 0.9563734 0.9676759 1.0380302 1.0421322 1.0645267 1.0720195 1.1233630 1.1493479 1.2051359 1.2270988 1.2298816 1.2812116 1.3307922 1.3394569 1.3637677 1.4023096 1.4893223 1.5641997 1.5771243 1.6329613 1.6437627 1.6674342 1.7369449 1.8050441 1.8231207 1.8586419 1.8716440 1.9104095 1.9499000 1.9644769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1520.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 396.806 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 4.1 K= 0.07407 0.44444 0.25000 263 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462247 -3.3455302 -3.3450907 -3.3443988 -3.3372693 -3.3371224 -1.9684411 -1.9683908 -1.9679902 -1.9679812 -1.9678985 -1.9678823 -1.9676387 -1.9676168 -1.9668048 -1.9667878 -1.7201820 -1.7173192 -0.8000574 -0.7899330 -0.5320817 -0.5283793 -0.5229290 -0.5200260 -0.4478797 -0.4261153 -0.1982887 -0.1809535 0.2571720 0.2608779 0.3235708 0.3246710 0.3283672 0.3371101 0.3601379 0.3659530 0.3695601 0.3792654 0.3930072 0.4126508 0.4478597 0.4635841 0.4817645 0.4848636 0.4974777 0.5043306 0.6382011 0.6403439 0.6641659 0.6765385 0.8072921 0.8192864 0.8275641 0.8288758 0.8459054 0.8499861 0.8549181 0.8568388 0.8609851 0.8625828 0.8670370 0.8714666 0.8768240 0.8846145 0.8991984 0.9082576 0.9306330 0.9371600 0.9555073 0.9684825 1.0288457 1.0459926 1.0548579 1.0698112 1.1215901 1.1435561 1.2010652 1.2248561 1.2342768 1.2802890 1.3333703 1.3432906 1.3799591 1.4255156 1.4941126 1.5714144 1.5839176 1.6280521 1.6354992 1.6644135 1.7219479 1.7818451 1.8281503 1.8509826 1.8576643 1.9099179 1.9522525 1.9662316 1.9976155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2976.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1383.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 436.492 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 3.9 K= 0.07407 0.44444 0.33333 264 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462248 -3.3455301 -3.3450907 -3.3443986 -3.3372693 -3.3371226 -1.9684443 -1.9683960 -1.9679822 -1.9679758 -1.9678938 -1.9678821 -1.9676291 -1.9676124 -1.9667953 -1.9667901 -1.7201819 -1.7173195 -0.8000631 -0.7899409 -0.5321114 -0.5282147 -0.5229144 -0.5199508 -0.4480609 -0.4262695 -0.1979627 -0.1809862 0.2556802 0.2591064 0.3234515 0.3246389 0.3295717 0.3400744 0.3601920 0.3652740 0.3675497 0.3802221 0.3943020 0.4121197 0.4476811 0.4638109 0.4817360 0.4847481 0.4974133 0.5037160 0.6396793 0.6415693 0.6660131 0.6777150 0.8080369 0.8208343 0.8270480 0.8282723 0.8450193 0.8505516 0.8545299 0.8566456 0.8609665 0.8623292 0.8664880 0.8715491 0.8764472 0.8848980 0.8996443 0.9092342 0.9284151 0.9388739 0.9561251 0.9692939 1.0200290 1.0392684 1.0540204 1.0709366 1.1172091 1.1371477 1.2002441 1.2203070 1.2420777 1.2795504 1.3359142 1.3472419 1.3936573 1.4436928 1.5025913 1.5841786 1.5909668 1.6233652 1.6316639 1.6605956 1.7048703 1.7546156 1.8185969 1.8435496 1.8523530 1.9168200 1.9545966 1.9687325 1.9907852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2156.220 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1078.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.820 268.409 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 5.9 K= 0.07407 0.44444 0.41667 265 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462247 -3.3455299 -3.3450903 -3.3443986 -3.3372688 -3.3371224 -1.9684411 -1.9683927 -1.9679792 -1.9679701 -1.9678856 -1.9678751 -1.9676255 -1.9676143 -1.9667901 -1.9667845 -1.7201817 -1.7173197 -0.8000669 -0.7899456 -0.5321312 -0.5280960 -0.5229021 -0.5198960 -0.4481924 -0.4263821 -0.1977213 -0.1810129 0.2547624 0.2576979 0.3236099 0.3244531 0.3304894 0.3423943 0.3600672 0.3637916 0.3669654 0.3809193 0.3952119 0.4117104 0.4475504 0.4639788 0.4817153 0.4846677 0.4973756 0.5032635 0.6410783 0.6422014 0.6674074 0.6785108 0.8088219 0.8222587 0.8266851 0.8277565 0.8441028 0.8508408 0.8547652 0.8566555 0.8609417 0.8620229 0.8661320 0.8713683 0.8762056 0.8850040 0.9009254 0.9094698 0.9264376 0.9399001 0.9571081 0.9702244 1.0143345 1.0304610 1.0572801 1.0717259 1.1129282 1.1325846 1.2014307 1.2166323 1.2481961 1.2788663 1.3372228 1.3507380 1.4017916 1.4541777 1.5112013 1.5921919 1.6028144 1.6223011 1.6332282 1.6579889 1.6894369 1.7294603 1.7969128 1.8410525 1.8590559 1.9222483 1.9583380 1.9670202 1.9866537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 7.5 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3195.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1452.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 443.789 Mflops Seclr4(Backtransform (CPU)) : 0.040 601.546 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 3.7 K= 0.07407 0.44444 0.50000 266 MATRIX SIZE 986 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3462247 -3.3455301 -3.3450900 -3.3443979 -3.3372685 -3.3371223 -1.9684393 -1.9683871 -1.9679918 -1.9679552 -1.9678715 -1.9678695 -1.9676220 -1.9676161 -1.9668017 -1.9667742 -1.7201815 -1.7173198 -0.8000684 -0.7899472 -0.5321381 -0.5280530 -0.5228964 -0.5198759 -0.4482401 -0.4264228 -0.1976321 -0.1810233 0.2544705 0.2571506 0.3237639 0.3243023 0.3308256 0.3433292 0.3599120 0.3631313 0.3668816 0.3811729 0.3955406 0.4115555 0.4475049 0.4640385 0.4817088 0.4846406 0.4973646 0.5030959 0.6419147 0.6421235 0.6679247 0.6787828 0.8091661 0.8228885 0.8265343 0.8274945 0.8440011 0.8507083 0.8548735 0.8567668 0.8609952 0.8619703 0.8662356 0.8712725 0.8760847 0.8851836 0.9017524 0.9093392 0.9257326 0.9401772 0.9575730 0.9706143 1.0125463 1.0270446 1.0585457 1.0719992 1.1112000 1.1309896 1.2023327 1.2150624 1.2505517 1.2785249 1.3375270 1.3522069 1.4043599 1.4575149 1.5146775 1.5932364 1.6095829 1.6293458 1.6298657 1.6586054 1.6819326 1.7178086 1.7877876 1.8390368 1.8639424 1.9233337 1.9624010 1.9636646 1.9859200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1764.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 629.741 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.07407 0.48148 0.00000 267 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3460022 -3.3457700 -3.3448535 -3.3446222 -3.3372211 -3.3371705 -1.9684273 -1.9684161 -1.9680029 -1.9680009 -1.9679011 -1.9679011 -1.9676274 -1.9676179 -1.9668099 -1.9667888 -1.7191228 -1.7181637 -0.7977234 -0.7943677 -0.5296978 -0.5282507 -0.5235147 -0.5221822 -0.4399393 -0.4326422 -0.1920405 -0.1859629 0.2602928 0.2612133 0.3250041 0.3259052 0.3283127 0.3290829 0.3648038 0.3673055 0.3746027 0.3757850 0.3970258 0.4057400 0.4539708 0.4589168 0.4805447 0.4816715 0.4992306 0.5018865 0.6377242 0.6378528 0.6636573 0.6682750 0.8090638 0.8122649 0.8283741 0.8291012 0.8483802 0.8484627 0.8566738 0.8579462 0.8610786 0.8615438 0.8698247 0.8709385 0.8787986 0.8816009 0.9009538 0.9013588 0.9329266 0.9331209 0.9607831 0.9625636 1.0431475 1.0496458 1.0675394 1.0783372 1.1291184 1.1401661 1.2240269 1.2297037 1.2460918 1.2698961 1.3252396 1.3282610 1.3549009 1.3626295 1.5294659 1.5607555 1.5790384 1.6095289 1.6589118 1.6594530 1.7650329 1.7946772 1.8321836 1.8526049 1.8851350 1.9044952 1.9655928 1.9787437 1.9948640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2802.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.000 336.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.890 345.853 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 7.1 K= 0.07407 0.48148 0.08333 268 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3460023 -3.3457697 -3.3448537 -3.3446220 -3.3372206 -3.3371716 -1.9684270 -1.9684163 -1.9680058 -1.9680002 -1.9679056 -1.9679025 -1.9676293 -1.9676085 -1.9668064 -1.9668034 -1.7191229 -1.7181635 -0.7977252 -0.7943698 -0.5297002 -0.5282336 -0.5234952 -0.5221545 -0.4399871 -0.4326877 -0.1919816 -0.1859357 0.2596834 0.2607272 0.3251130 0.3256313 0.3286939 0.3300171 0.3648769 0.3671454 0.3744469 0.3761090 0.3970029 0.4055697 0.4539575 0.4589407 0.4805353 0.4816507 0.4991742 0.5017859 0.6378394 0.6382578 0.6641038 0.6686964 0.8092808 0.8125766 0.8282498 0.8289720 0.8481738 0.8485593 0.8564385 0.8575997 0.8612422 0.8614744 0.8697972 0.8708052 0.8788008 0.8815933 0.9005349 0.9018949 0.9330801 0.9336771 0.9599548 0.9625811 1.0443280 1.0498510 1.0646015 1.0738161 1.1297498 1.1400661 1.2210302 1.2276897 1.2470012 1.2696994 1.3259553 1.3295131 1.3607576 1.3704541 1.5300067 1.5614424 1.5801132 1.6098294 1.6561594 1.6573640 1.7609045 1.7900088 1.8340458 1.8530558 1.8807472 1.8986683 1.9703107 1.9833151 1.9927916 1.9980784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1008.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 524.859 Mflops Seclr4(Backtransform (CPU)) : 0.060 405.073 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.07407 0.48148 0.16667 269 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3460018 -3.3457696 -3.3448534 -3.3446216 -3.3372200 -3.3371709 -1.9684252 -1.9684136 -1.9679992 -1.9679855 -1.9678928 -1.9678800 -1.9676266 -1.9676053 -1.9667978 -1.9667908 -1.7191228 -1.7181636 -0.7977300 -0.7943747 -0.5297064 -0.5281862 -0.5234387 -0.5220788 -0.4401174 -0.4328109 -0.1918199 -0.1858617 0.2581353 0.2593625 0.3252599 0.3253767 0.3298691 0.3320709 0.3650060 0.3667027 0.3741801 0.3768828 0.3969562 0.4050929 0.4539203 0.4590125 0.4805118 0.4816029 0.4990309 0.5015123 0.6384368 0.6391420 0.6653160 0.6698294 0.8099433 0.8135723 0.8280363 0.8286604 0.8481493 0.8491121 0.8563038 0.8572157 0.8612775 0.8614405 0.8697447 0.8709663 0.8787734 0.8818181 0.9004430 0.9028716 0.9334296 0.9348454 0.9586678 0.9623496 1.0464105 1.0480408 1.0598555 1.0639901 1.1296279 1.1385006 1.2153392 1.2233517 1.2496599 1.2698506 1.3283193 1.3325102 1.3759113 1.3887752 1.5324622 1.5644296 1.5833262 1.6106669 1.6488460 1.6519025 1.7486169 1.7763159 1.8397648 1.8542417 1.8699797 1.8867250 1.9735002 1.9785855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 3.7 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2931.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 967.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 410.769 Mflops Seclr4(Backtransform (CPU)) : 0.030 798.799 Mflops TIME HAMILT (CPU) = 1.1, HNS = 4.2, HORB = 0.0, DIAG = 4.3 K= 0.07407 0.48148 0.25000 270 MATRIX SIZE 989 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3460016 -3.3457688 -3.3448533 -3.3446213 -3.3372196 -3.3371707 -1.9684205 -1.9683931 -1.9679765 -1.9679739 -1.9678905 -1.9678836 -1.9676044 -1.9675995 -1.9667784 -1.9667733 -1.7191227 -1.7181637 -0.7977357 -0.7943819 -0.5297138 -0.5281244 -0.5233590 -0.5219762 -0.4402964 -0.4329798 -0.1915975 -0.1857621 0.2562087 0.2574775 0.3251957 0.3255271 0.3315483 0.3344923 0.3648816 0.3661842 0.3739946 0.3778662 0.3969365 0.4043979 0.4538711 0.4591130 0.4804800 0.4815328 0.4988386 0.5011374 0.6394387 0.6402783 0.6669365 0.6712917 0.8110988 0.8151984 0.8277880 0.8283184 0.8477800 0.8492068 0.8561758 0.8572752 0.8612008 0.8614761 0.8696516 0.8709881 0.8788429 0.8819969 0.9008840 0.9041917 0.9333615 0.9358012 0.9583391 0.9623955 1.0377752 1.0449861 1.0561370 1.0622275 1.1267160 1.1343729 1.2113718 1.2195446 1.2536274 1.2707916 1.3318777 1.3362230 1.3939510 1.4092689 1.5384892 1.5719214 1.5887613 1.6118573 1.6393105 1.6448566 1.7302778 1.7564708 1.8405370 1.8461174 1.8611793 1.8856217 1.9699602 1.9776860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 987 allocate HS 7.4 MB allocate Z 7.5 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) : 0.2 Time for phase (hamilt) : 0.4 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 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)) : 0.100 3205.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1629.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 781.711 Mflops Seclr4(Backtransform (CPU)) : 0.040 596.679 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.07407 0.48148 0.33333 271 MATRIX SIZE 987 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3460016 -3.3457687 -3.3448529 -3.3446213 -3.3372200 -3.3371708 -1.9684159 -1.9683902 -1.9679783 -1.9679727 -1.9678852 -1.9678821 -1.9676090 -1.9676022 -1.9667825 -1.9667777 -1.7191227 -1.7181639 -0.7977422 -0.7943883 -0.5297194 -0.5280665 -0.5232772 -0.5218748 -0.4404764 -0.4331500 -0.1913740 -0.1856639 0.2544495 0.2555967 0.3252721 0.3256272 0.3332382 0.3367731 0.3642206 0.3659146 0.3739608 0.3788302 0.3969825 0.4036296 0.4538242 0.4592143 0.4804420 0.4814606 0.4986458 0.5007562 0.6406081 0.6413730 0.6685083 0.6726639 0.8125288 0.8168744 0.8273362 0.8278175 0.8472853 0.8491918 0.8556587 0.8567198 0.8609934 0.8612145 0.8690560 0.8706350 0.8788500 0.8821114 0.9019735 0.9055402 0.9319029 0.9358033 0.9591531 0.9631921 1.0276229 1.0343423 1.0588644 1.0646043 1.1219386 1.1290033 1.2100427 1.2170043 1.2580052 1.2720348 1.3354468 1.3398155 1.4089319 1.4258507 1.5483284 1.5850755 1.5961601 1.6134232 1.6310790 1.6380483 1.7095459 1.7337961 1.8202982 1.8294653 1.8712342 1.8958818 1.9699152 1.9782445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 7.5 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) : 0.1 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3195.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1775.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 491.582 Mflops Seclr4(Backtransform (CPU)) : 0.050 476.376 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.3 K= 0.07407 0.48148 0.41667 272 MATRIX SIZE 986 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3460018 -3.3457690 -3.3448529 -3.3446210 -3.3372196 -3.3371705 -1.9684217 -1.9683918 -1.9679800 -1.9679688 -1.9678755 -1.9678746 -1.9676067 -1.9676043 -1.9667807 -1.9667747 -1.7191227 -1.7181640 -0.7977474 -0.7943939 -0.5297233 -0.5280261 -0.5232151 -0.5218004 -0.4406086 -0.4332749 -0.1912093 -0.1855929 0.2532614 0.2542157 0.3254126 0.3256456 0.3344691 0.3384424 0.3634632 0.3657839 0.3740275 0.3795285 0.3970818 0.4030002 0.4537923 0.4592896 0.4804133 0.4814105 0.4985118 0.5004780 0.6415844 0.6421299 0.6696366 0.6735999 0.8136484 0.8182527 0.8268647 0.8273429 0.8469070 0.8490801 0.8556134 0.8566801 0.8608749 0.8610133 0.8686545 0.8703198 0.8786974 0.8822301 0.9032818 0.9067093 0.9301805 0.9351759 0.9603298 0.9643057 1.0203549 1.0258597 1.0615303 1.0664359 1.1177448 1.1247962 1.2103542 1.2153536 1.2615227 1.2729643 1.3378430 1.3425524 1.4180256 1.4358150 1.5579162 1.6001718 1.6033393 1.6151774 1.6288035 1.6346677 1.6901052 1.7117250 1.8007401 1.8157654 1.8832353 1.9058613 1.9714956 1.9795142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.760 1276.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 582.762 Mflops Seclr4(Backtransform (CPU)) : 0.050 485.149 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 0.07407 0.48148 0.50000 273 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3460019 -3.3457693 -3.3448529 -3.3446212 -3.3372204 -3.3371709 -1.9684211 -1.9683959 -1.9679953 -1.9679755 -1.9678739 -1.9678728 -1.9676085 -1.9676053 -1.9667960 -1.9667829 -1.7191228 -1.7181641 -0.7977503 -0.7943962 -0.5297245 -0.5280121 -0.5231925 -0.5217732 -0.4406567 -0.4333207 -0.1911489 -0.1855673 0.2528502 0.2537040 0.3255016 0.3256111 0.3349171 0.3390617 0.3631394 0.3657302 0.3740691 0.3797821 0.3971350 0.4027545 0.4537784 0.4593151 0.4804022 0.4813905 0.4984598 0.5003733 0.6419871 0.6423672 0.6700394 0.6739217 0.8140934 0.8187119 0.8265854 0.8270006 0.8465150 0.8487944 0.8554687 0.8564838 0.8608079 0.8608759 0.8684148 0.8699067 0.8786639 0.8821147 0.9039055 0.9071192 0.9293527 0.9347614 0.9607583 0.9647685 1.0178219 1.0226444 1.0624791 1.0670369 1.1161125 1.1232308 1.2107756 1.2146232 1.2628912 1.2732667 1.3386246 1.3435958 1.4209451 1.4390111 1.5617639 1.6043633 1.6076646 1.6165703 1.6315381 1.6353315 1.6804431 1.7004285 1.7928954 1.8106477 1.8884606 1.9097633 1.9723810 1.9799193 1.9980509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 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) : 2.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1620.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 1052.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.160 263.862 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.024 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.7, HORB = 0.0, DIAG = 6.4 K= 0.11111 0.11111 0.00000 274 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3474004 -3.3468140 -3.3437737 -3.3431950 -3.3375886 -3.3368198 -1.9686173 -1.9684509 -1.9679262 -1.9679104 -1.9678706 -1.9678411 -1.9677081 -1.9676699 -1.9668434 -1.9668256 -1.7292691 -1.7144964 -0.7966849 -0.7211247 -0.5519052 -0.5202069 -0.5154724 -0.5136688 -0.5136021 -0.4122170 -0.2486832 -0.1718586 0.2599053 0.2797832 0.2928404 0.3045072 0.3078367 0.3369710 0.3433093 0.3528267 0.3881732 0.3966236 0.4030005 0.4060281 0.4200273 0.4913349 0.5201356 0.5269338 0.5299153 0.5305486 0.5888462 0.6805715 0.6957126 0.7147652 0.7845779 0.8269586 0.8296646 0.8387385 0.8483884 0.8486041 0.8505613 0.8565962 0.8566029 0.8642533 0.8678259 0.8693388 0.8743687 0.8794149 0.8817835 0.8892328 0.9376032 0.9533750 0.9698200 0.9915170 1.0231338 1.0360862 1.0430141 1.0467680 1.1121919 1.1217361 1.1258973 1.2248907 1.2293809 1.2629097 1.2661829 1.3328010 1.4069069 1.4274369 1.4761034 1.4919515 1.5580898 1.5792264 1.5824149 1.6396108 1.6754759 1.7198850 1.7539628 1.8083325 1.8731289 1.9211490 1.9262184 1.9503278 1.9748479 1.9802067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 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 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) : 2.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3393.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2036.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 758.367 Mflops Seclr4(Backtransform (CPU)) : 0.040 632.522 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.7, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.11111 0.08333 275 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474006 -3.3468138 -3.3437732 -3.3431946 -3.3375892 -3.3368200 -1.9686054 -1.9684450 -1.9679354 -1.9679217 -1.9678746 -1.9678608 -1.9677019 -1.9676635 -1.9668462 -1.9668193 -1.7292688 -1.7144967 -0.7966813 -0.7211260 -0.5519519 -0.5201541 -0.5154706 -0.5137469 -0.5136031 -0.4120511 -0.2488587 -0.1717630 0.2570841 0.2827076 0.2927544 0.3043326 0.3076716 0.3364291 0.3440742 0.3537016 0.3872176 0.3955855 0.4016846 0.4082296 0.4205291 0.4914559 0.5201409 0.5269331 0.5299516 0.5313867 0.5888934 0.6779719 0.6947007 0.7167219 0.7855411 0.8260740 0.8297090 0.8389434 0.8471816 0.8497560 0.8512416 0.8562522 0.8570528 0.8645485 0.8676546 0.8691640 0.8744325 0.8800228 0.8820426 0.8898544 0.9355825 0.9536886 0.9679833 0.9950026 1.0186192 1.0394120 1.0398089 1.0473839 1.1134207 1.1236316 1.1248630 1.2136166 1.2407943 1.2599699 1.2654564 1.3327253 1.4073227 1.4245471 1.4772405 1.5009898 1.5595461 1.5795925 1.5860193 1.6404571 1.6761146 1.7168504 1.7544119 1.8087691 1.8650332 1.9176520 1.9177352 1.9492650 1.9683573 1.9827838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1451.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 613.274 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.2 K= 0.11111 0.11111 0.16667 276 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474010 -3.3468142 -3.3437733 -3.3431944 -3.3375893 -3.3368212 -1.9686080 -1.9684447 -1.9679522 -1.9679309 -1.9678796 -1.9678685 -1.9676907 -1.9676532 -1.9668600 -1.9668263 -1.7292682 -1.7144977 -0.7966712 -0.7211242 -0.5520808 -0.5200041 -0.5154690 -0.5139690 -0.5136052 -0.4115978 -0.2493384 -0.1715036 0.2514847 0.2886850 0.2925208 0.3038685 0.3072453 0.3348621 0.3462645 0.3560380 0.3845745 0.3929370 0.4007936 0.4113405 0.4217778 0.4917890 0.5201301 0.5269415 0.5305101 0.5332673 0.5890249 0.6722161 0.6919932 0.7205047 0.7882164 0.8235651 0.8296744 0.8399786 0.8460561 0.8508627 0.8523209 0.8562384 0.8575562 0.8646078 0.8680595 0.8684055 0.8743400 0.8816728 0.8817024 0.8915906 0.9303603 0.9549722 0.9646894 1.0023519 1.0102629 1.0327140 1.0439936 1.0477037 1.1162047 1.1219964 1.1298946 1.2020303 1.2511385 1.2521781 1.2627573 1.3327130 1.4060410 1.4263664 1.4799934 1.5179540 1.5646296 1.5811149 1.5982390 1.6429875 1.6765526 1.7084460 1.7558091 1.8058509 1.8499615 1.8945021 1.9041694 1.9457365 1.9561558 1.9937573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.080 4280.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1252.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 480.582 Mflops Seclr4(Backtransform (CPU)) : 0.060 424.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.8 K= 0.11111 0.11111 0.25000 277 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474011 -3.3468143 -3.3437733 -3.3431943 -3.3375886 -3.3368225 -1.9686058 -1.9684448 -1.9679620 -1.9679253 -1.9678702 -1.9678630 -1.9676845 -1.9676507 -1.9668740 -1.9668281 -1.7292671 -1.7144991 -0.7966557 -0.7211231 -0.5522557 -0.5197825 -0.5154666 -0.5142864 -0.5136087 -0.4109770 -0.2499921 -0.1711524 0.2458822 0.2922047 0.2951000 0.3032778 0.3067409 0.3324160 0.3496282 0.3591923 0.3807133 0.3899562 0.4005094 0.4139841 0.4233278 0.4922491 0.5201168 0.5269625 0.5315435 0.5356572 0.5892106 0.6661344 0.6884902 0.7233717 0.7918770 0.8205302 0.8299569 0.8418266 0.8455826 0.8524509 0.8534232 0.8561654 0.8582956 0.8643231 0.8675772 0.8694837 0.8743480 0.8809391 0.8832431 0.8946410 0.9238726 0.9569499 0.9619313 1.0019575 1.0101916 1.0245356 1.0470148 1.0470947 1.1180379 1.1193151 1.1408152 1.1924323 1.2404582 1.2561936 1.2587213 1.3332877 1.4026462 1.4402134 1.4833667 1.5305839 1.5736819 1.5850841 1.6208624 1.6478222 1.6742242 1.6965971 1.7579274 1.7867033 1.8420048 1.8602736 1.8965115 1.9410300 1.9507232 1.9956544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3444.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1187.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 390.317 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.884 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.6 K= 0.11111 0.11111 0.33333 278 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474003 -3.3468148 -3.3437740 -3.3431942 -3.3375891 -3.3368227 -1.9686156 -1.9684440 -1.9679505 -1.9679331 -1.9678969 -1.9678604 -1.9676780 -1.9676502 -1.9668785 -1.9668335 -1.7292659 -1.7145006 -0.7966409 -0.7211234 -0.5524305 -0.5195372 -0.5154631 -0.5146271 -0.5136109 -0.4103561 -0.2506446 -0.1708054 0.2413717 0.2918996 0.3008740 0.3027241 0.3064466 0.3293542 0.3538042 0.3623624 0.3761250 0.3874380 0.4004225 0.4158803 0.4247489 0.4927204 0.5200995 0.5269839 0.5327496 0.5379488 0.5894012 0.6612948 0.6851472 0.7244106 0.7957715 0.8170334 0.8303477 0.8433152 0.8463219 0.8535067 0.8545242 0.8559079 0.8587587 0.8631632 0.8677856 0.8714484 0.8741154 0.8797357 0.8841561 0.8983735 0.9175173 0.9593344 0.9601128 0.9945840 1.0156567 1.0189839 1.0451026 1.0485391 1.1141010 1.1220967 1.1553445 1.1850037 1.2256251 1.2545664 1.2569385 1.3341570 1.4002828 1.4604835 1.4862520 1.5382000 1.5840039 1.5919385 1.6452300 1.6606144 1.6676286 1.6850732 1.7524299 1.7604978 1.8144072 1.8555546 1.8973313 1.9363136 1.9475266 1.9867881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 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) : 0.4 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 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 4356.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1608.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.340 417.436 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.112 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 4.1 K= 0.11111 0.11111 0.41667 279 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474003 -3.3468150 -3.3437743 -3.3431942 -3.3375892 -3.3368232 -1.9686155 -1.9684467 -1.9679539 -1.9679536 -1.9679015 -1.9678588 -1.9676803 -1.9676525 -1.9668823 -1.9668458 -1.7292650 -1.7145016 -0.7966295 -0.7211241 -0.5525583 -0.5193365 -0.5154615 -0.5148972 -0.5136134 -0.4099004 -0.2511218 -0.1705536 0.2384855 0.2916823 0.3023384 0.3043182 0.3074207 0.3263008 0.3582573 0.3647322 0.3714151 0.3857507 0.4003990 0.4169986 0.4257189 0.4930636 0.5200872 0.5269993 0.5337374 0.5395655 0.5895425 0.6583304 0.6827862 0.7242465 0.7991195 0.8141141 0.8307372 0.8430745 0.8495813 0.8539386 0.8553592 0.8557103 0.8585337 0.8610525 0.8679974 0.8738092 0.8738372 0.8782692 0.8846504 0.9021199 0.9121048 0.9590416 0.9614490 0.9892828 1.0121646 1.0234157 1.0420337 1.0491890 1.1113633 1.1240498 1.1721433 1.1802517 1.2087351 1.2514653 1.2562049 1.3346819 1.3991974 1.4783789 1.4880599 1.5443789 1.5923837 1.5999973 1.6565230 1.6588704 1.6711309 1.6961479 1.7189854 1.7626898 1.7778061 1.8618151 1.9041847 1.9326536 1.9483399 1.9733402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.860 362.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 552.765 Mflops Seclr4(Backtransform (CPU)) : 0.040 640.090 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 5.5 K= 0.11111 0.11111 0.50000 280 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3473996 -3.3468146 -3.3437737 -3.3431939 -3.3375890 -3.3368224 -1.9686036 -1.9684447 -1.9679636 -1.9679463 -1.9678923 -1.9678412 -1.9676809 -1.9676494 -1.9668775 -1.9668416 -1.7292645 -1.7145018 -0.7966246 -0.7211243 -0.5526045 -0.5192568 -0.5154600 -0.5150011 -0.5136143 -0.4097315 -0.2512962 -0.1704619 0.2374951 0.2916063 0.3022025 0.3047824 0.3088788 0.3248244 0.3610135 0.3656225 0.3685771 0.3851493 0.4003951 0.4173688 0.4260590 0.4931954 0.5200876 0.5270038 0.5341288 0.5401412 0.5895963 0.6573634 0.6819403 0.7240126 0.8005814 0.8132936 0.8308897 0.8432454 0.8522726 0.8537109 0.8555672 0.8557450 0.8581133 0.8598544 0.8683101 0.8737583 0.8756519 0.8766871 0.8849593 0.9047044 0.9090167 0.9588094 0.9623754 0.9876721 1.0106568 1.0258645 1.0402362 1.0494580 1.1104181 1.1247593 1.1785973 1.1875285 1.1933891 1.2503192 1.2558009 1.3348651 1.3989632 1.4853717 1.4886657 1.5476228 1.5957531 1.6041568 1.6542486 1.6611574 1.6752143 1.6887381 1.7358034 1.7448229 1.7636470 1.8645454 1.9089752 1.9310235 1.9504645 1.9662389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1911.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 503.935 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.3 K= 0.11111 0.14815 0.00000 281 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474047 -3.3466353 -3.3439540 -3.3431944 -3.3375691 -3.3368380 -1.9685718 -1.9684264 -1.9679351 -1.9679214 -1.9678756 -1.9678548 -1.9676708 -1.9676385 -1.9668180 -1.9668131 -1.7285845 -1.7145167 -0.7976820 -0.7287344 -0.5529330 -0.5230804 -0.5146654 -0.5134974 -0.5063076 -0.4089203 -0.2461411 -0.1714587 0.2643848 0.2789832 0.2955430 0.3044888 0.3090255 0.3357290 0.3447607 0.3557637 0.3806128 0.3951442 0.4038969 0.4042494 0.4218752 0.4910309 0.5174284 0.5208263 0.5236530 0.5304237 0.5918962 0.6781968 0.6816266 0.7087559 0.7914612 0.8271006 0.8321564 0.8398801 0.8467361 0.8492626 0.8521873 0.8560756 0.8562038 0.8650681 0.8680409 0.8713887 0.8738920 0.8807428 0.8841170 0.8976682 0.9468922 0.9598369 0.9718851 0.9903672 1.0253542 1.0324464 1.0367898 1.0437973 1.1119764 1.1262543 1.1376704 1.2226935 1.2324215 1.2611319 1.2718169 1.3176418 1.4095887 1.4163139 1.4811356 1.4825794 1.5687875 1.5695958 1.6084726 1.6631759 1.6652635 1.7368851 1.7549090 1.8190540 1.8763482 1.9306522 1.9394048 1.9488730 1.9742825 1.9974228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2228.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1166.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.220 316.905 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 5.3 K= 0.11111 0.14815 0.08333 282 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474049 -3.3466355 -3.3439542 -3.3431949 -3.3375693 -3.3368379 -1.9685827 -1.9684288 -1.9679429 -1.9679126 -1.9678807 -1.9678614 -1.9676790 -1.9676460 -1.9668309 -1.9668058 -1.7285842 -1.7145170 -0.7976797 -0.7287354 -0.5529843 -0.5230139 -0.5146671 -0.5135621 -0.5063095 -0.4087972 -0.2462606 -0.1714040 0.2616739 0.2817826 0.2954218 0.3044680 0.3089320 0.3348480 0.3453549 0.3567557 0.3799310 0.3940140 0.4032055 0.4059884 0.4221527 0.4911220 0.5174202 0.5209122 0.5237821 0.5309644 0.5919527 0.6751123 0.6821254 0.7104168 0.7923329 0.8268981 0.8311192 0.8401170 0.8469735 0.8494273 0.8522708 0.8558877 0.8564193 0.8651163 0.8679863 0.8710992 0.8739253 0.8806334 0.8842878 0.8981864 0.9447958 0.9602569 0.9687050 0.9950178 1.0220970 1.0321639 1.0346119 1.0460475 1.1127122 1.1274486 1.1366914 1.2121251 1.2443833 1.2587241 1.2710605 1.3172716 1.4052509 1.4178200 1.4794296 1.4944797 1.5691786 1.5721598 1.6103177 1.6635556 1.6666298 1.7348507 1.7548504 1.8201897 1.8668231 1.9214883 1.9358483 1.9473917 1.9762046 1.9844199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2269.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1326.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 540.290 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.11111 0.14815 0.16667 283 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474049 -3.3466358 -3.3439548 -3.3431948 -3.3375695 -3.3368389 -1.9685878 -1.9684305 -1.9679539 -1.9679315 -1.9678875 -1.9678656 -1.9676805 -1.9676487 -1.9668484 -1.9668200 -1.7285837 -1.7145180 -0.7976721 -0.7287357 -0.5531249 -0.5228292 -0.5146703 -0.5137457 -0.5063123 -0.4084608 -0.2465873 -0.1712553 0.2565567 0.2872612 0.2951082 0.3044062 0.3086858 0.3324126 0.3471298 0.3593145 0.3779822 0.3916236 0.4029883 0.4083409 0.4229017 0.4913596 0.5174080 0.5211159 0.5242349 0.5324108 0.5921176 0.6701090 0.6809699 0.7140008 0.7947398 0.8260410 0.8289744 0.8407946 0.8463651 0.8503323 0.8528298 0.8557887 0.8571031 0.8649655 0.8684118 0.8702639 0.8736812 0.8806933 0.8847076 0.8997267 0.9391411 0.9605465 0.9647302 1.0032208 1.0156616 1.0268008 1.0343375 1.0497075 1.1139902 1.1273741 1.1384480 1.2003277 1.2509480 1.2591668 1.2691767 1.3163625 1.3985471 1.4231566 1.4806830 1.5143166 1.5747073 1.5768599 1.6171110 1.6632256 1.6704340 1.7280539 1.7557878 1.8212519 1.8445549 1.9068088 1.9118747 1.9426662 1.9604040 1.9944031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2438.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1313.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 482.541 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.11111 0.14815 0.25000 284 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474050 -3.3466366 -3.3439550 -3.3431945 -3.3375689 -3.3368400 -1.9685871 -1.9684297 -1.9679552 -1.9679283 -1.9679013 -1.9678608 -1.9676775 -1.9676496 -1.9668554 -1.9668172 -1.7285825 -1.7145193 -0.7976593 -0.7287343 -0.5533148 -0.5225670 -0.5146740 -0.5140060 -0.5063156 -0.4080005 -0.2470334 -0.1710534 0.2515483 0.2930128 0.2948644 0.3043319 0.3083792 0.3288362 0.3499616 0.3626088 0.3749859 0.3891588 0.4029680 0.4104329 0.4238830 0.4916957 0.5173911 0.5213181 0.5250591 0.5342756 0.5923458 0.6658097 0.6783565 0.7172113 0.7982544 0.8244558 0.8271596 0.8421448 0.8458452 0.8515025 0.8537544 0.8557329 0.8580707 0.8644590 0.8688310 0.8703595 0.8735055 0.8806175 0.8852573 0.9024514 0.9322199 0.9576254 0.9654732 1.0061857 1.0133453 1.0206571 1.0341414 1.0528570 1.1133273 1.1237324 1.1478173 1.1908645 1.2405186 1.2638949 1.2706881 1.3160333 1.3942204 1.4345505 1.4825663 1.5307169 1.5837989 1.5879039 1.6316967 1.6607762 1.6755713 1.7168817 1.7584728 1.8030346 1.8321533 1.8727257 1.8991412 1.9357342 1.9561160 1.9951295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 2.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2275.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 948.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 369.078 Mflops Seclr4(Backtransform (CPU)) : 0.040 635.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.3, HORB = 0.0, DIAG = 5.0 K= 0.11111 0.14815 0.33333 285 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474047 -3.3466364 -3.3439550 -3.3431943 -3.3375690 -3.3368405 -1.9685938 -1.9684234 -1.9679584 -1.9679296 -1.9678974 -1.9678597 -1.9676718 -1.9676479 -1.9668667 -1.9668228 -1.7285815 -1.7145206 -0.7976476 -0.7287332 -0.5535035 -0.5222913 -0.5146771 -0.5142804 -0.5063183 -0.4075396 -0.2474795 -0.1708528 0.2475357 0.2941585 0.2989557 0.3043935 0.3081129 0.3245206 0.3536200 0.3658057 0.3712146 0.3871383 0.4030003 0.4119463 0.4248264 0.4920341 0.5173737 0.5214499 0.5261014 0.5359689 0.5925853 0.6631333 0.6753844 0.7188639 0.8022641 0.8213855 0.8268042 0.8442473 0.8456278 0.8525434 0.8547412 0.8555525 0.8583282 0.8626729 0.8688100 0.8720735 0.8736876 0.8800502 0.8853964 0.9058937 0.9259211 0.9541566 0.9680939 1.0003274 1.0134834 1.0214382 1.0335535 1.0546711 1.1086312 1.1226167 1.1611124 1.1838999 1.2270311 1.2610521 1.2744577 1.3168197 1.3918738 1.4507541 1.4838122 1.5411865 1.5933878 1.6035086 1.6540081 1.6573512 1.6820317 1.7041185 1.7608412 1.7674936 1.8180049 1.8491514 1.8987523 1.9291191 1.9570180 1.9842014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 664.381 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.14815 0.41667 286 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474043 -3.3466364 -3.3439554 -3.3431945 -3.3375693 -3.3368407 -1.9685972 -1.9684261 -1.9679718 -1.9679495 -1.9679074 -1.9678526 -1.9676737 -1.9676475 -1.9668726 -1.9668404 -1.7285807 -1.7145216 -0.7976389 -0.7287337 -0.5536410 -0.5220798 -0.5146778 -0.5144942 -0.5063200 -0.4072015 -0.2478063 -0.1707070 0.2449677 0.2939254 0.3026529 0.3056794 0.3080736 0.3200431 0.3578338 0.3668361 0.3682428 0.3857966 0.4030314 0.4128199 0.4254869 0.4922832 0.5173583 0.5215163 0.5269989 0.5370740 0.5927634 0.6620540 0.6730156 0.7191882 0.8060106 0.8180324 0.8270681 0.8442847 0.8475889 0.8526095 0.8551429 0.8555408 0.8580094 0.8603255 0.8691153 0.8725550 0.8752479 0.8788957 0.8851979 0.9093040 0.9208615 0.9516854 0.9703740 0.9957467 1.0099643 1.0267440 1.0326593 1.0548831 1.1037494 1.1229642 1.1747006 1.1813295 1.2116964 1.2584470 1.2757984 1.3176949 1.3906967 1.4655821 1.4839861 1.5486661 1.6046622 1.6144305 1.6486959 1.6778460 1.6894039 1.7038629 1.7306142 1.7645028 1.7831926 1.8482221 1.9047534 1.9243705 1.9636322 1.9688617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2861.947 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.080 334.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 429.292 Mflops Seclr4(Backtransform (CPU)) : 0.140 182.161 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.8, HORB = 0.0, DIAG = 6.5 K= 0.11111 0.14815 0.50000 287 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474040 -3.3466363 -3.3439553 -3.3431944 -3.3375692 -3.3368402 -1.9686001 -1.9684321 -1.9679693 -1.9679437 -1.9679088 -1.9678428 -1.9676752 -1.9676463 -1.9668693 -1.9668333 -1.7285803 -1.7145219 -0.7976351 -0.7287338 -0.5536908 -0.5219999 -0.5146748 -0.5145770 -0.5063203 -0.4070772 -0.2479258 -0.1706539 0.2440862 0.2938347 0.3031880 0.3071215 0.3088251 0.3174497 0.3622814 0.3624088 0.3690752 0.3853168 0.4030445 0.4131049 0.4257232 0.4923767 0.5173532 0.5215356 0.5273624 0.5374447 0.5928311 0.6618688 0.6720870 0.7191233 0.8079513 0.8163618 0.8272444 0.8443481 0.8495202 0.8522685 0.8548410 0.8561126 0.8578655 0.8592104 0.8696316 0.8724882 0.8766776 0.8775897 0.8850788 0.9111880 0.9185378 0.9509339 0.9714316 0.9940537 1.0087168 1.0299588 1.0313561 1.0546222 1.1018918 1.1231983 1.1763752 1.1914943 1.1983982 1.2574548 1.2761066 1.3180097 1.3903857 1.4718506 1.4835593 1.5519855 1.6137275 1.6148784 1.6462733 1.6792817 1.6980717 1.7051133 1.7303671 1.7509425 1.7685997 1.8489417 1.9094620 1.9224697 1.9604672 1.9698797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1651.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 831.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.11111 0.18519 0.00000 288 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473805 -3.3464394 -3.3441540 -3.3432233 -3.3375441 -3.3368607 -1.9685621 -1.9684162 -1.9679479 -1.9679169 -1.9678860 -1.9678557 -1.9676643 -1.9676399 -1.9668164 -1.9668119 -1.7277413 -1.7145673 -0.7988506 -0.7373608 -0.5528394 -0.5260960 -0.5156162 -0.5132065 -0.4972604 -0.4061054 -0.2426817 -0.1710336 0.2692809 0.2783063 0.2991580 0.3050095 0.3105285 0.3338379 0.3454138 0.3583613 0.3727996 0.3930545 0.4021071 0.4066446 0.4237824 0.4897012 0.5136269 0.5139645 0.5189731 0.5298330 0.5960222 0.6666964 0.6745293 0.7044102 0.7970430 0.8262444 0.8342370 0.8420703 0.8455850 0.8478354 0.8532069 0.8540374 0.8562992 0.8654430 0.8681282 0.8723004 0.8735009 0.8817504 0.8880341 0.9056475 0.9519046 0.9665722 0.9732801 0.9895695 1.0079149 1.0312327 1.0486595 1.0492265 1.1103573 1.1283303 1.1549137 1.2222062 1.2327749 1.2568439 1.2766064 1.3065688 1.4070379 1.4104765 1.4737575 1.4856853 1.5619157 1.5861115 1.6370858 1.6391014 1.6937130 1.7498095 1.7751244 1.8220027 1.8879618 1.9364549 1.9400711 1.9576490 1.9748826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.9 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)) : 1.000 982.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 456.264 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.0 K= 0.11111 0.18519 0.08333 289 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473806 -3.3464394 -3.3441542 -3.3432230 -3.3375436 -3.3368605 -1.9685650 -1.9684137 -1.9679459 -1.9679097 -1.9678832 -1.9678518 -1.9676635 -1.9676391 -1.9668216 -1.9667998 -1.7277410 -1.7145675 -0.7988479 -0.7373599 -0.5528912 -0.5260206 -0.5156168 -0.5132633 -0.4972585 -0.4060234 -0.2427416 -0.1710211 0.2668733 0.2807523 0.2988951 0.3052671 0.3105177 0.3325999 0.3458089 0.3596074 0.3723262 0.3920697 0.4028919 0.4067437 0.4239548 0.4897629 0.5137794 0.5139639 0.5190301 0.5301994 0.5961175 0.6651204 0.6748587 0.7054955 0.7977596 0.8258657 0.8337016 0.8419440 0.8459635 0.8484111 0.8530614 0.8548251 0.8564727 0.8653928 0.8684596 0.8721857 0.8734369 0.8815692 0.8883065 0.9062124 0.9502204 0.9677295 0.9681836 0.9949745 1.0068930 1.0288287 1.0483249 1.0502778 1.1104960 1.1295567 1.1533675 1.2108266 1.2459914 1.2554358 1.2760106 1.3060802 1.3998680 1.4153539 1.4750253 1.4941267 1.5633081 1.5872591 1.6335676 1.6462241 1.6938878 1.7508455 1.7719109 1.8225067 1.8768799 1.9267385 1.9381526 1.9579256 1.9789702 1.9885944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2242.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1201.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 332.190 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 5.1 K= 0.11111 0.18519 0.16667 290 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473811 -3.3464398 -3.3441546 -3.3432232 -3.3375445 -3.3368615 -1.9685668 -1.9684185 -1.9679515 -1.9679218 -1.9679029 -1.9678644 -1.9676681 -1.9676440 -1.9668407 -1.9668074 -1.7277405 -1.7145685 -0.7988437 -0.7373620 -0.5530335 -0.5258150 -0.5156191 -0.5134248 -0.4972531 -0.4058011 -0.2429062 -0.1709871 0.2626187 0.2852392 0.2982798 0.3058531 0.3104834 0.3293434 0.3470572 0.3626485 0.3709950 0.3899175 0.4043871 0.4070526 0.4244184 0.4899261 0.5139435 0.5141847 0.5192382 0.5311359 0.5963830 0.6623364 0.6744784 0.7081885 0.7995608 0.8244253 0.8323124 0.8416874 0.8457515 0.8491974 0.8531944 0.8557807 0.8566692 0.8648817 0.8686167 0.8714864 0.8732422 0.8807470 0.8886218 0.9076322 0.9456397 0.9601894 0.9701978 1.0009825 1.0062884 1.0240562 1.0458989 1.0537332 1.1100639 1.1313328 1.1515997 1.1982243 1.2484316 1.2644698 1.2752018 1.3044925 1.3929954 1.4206222 1.4757305 1.5147538 1.5688139 1.5910724 1.6338800 1.6553464 1.6944969 1.7525016 1.7638753 1.8234344 1.8500631 1.9102530 1.9227354 1.9473351 1.9669578 1.9917671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1625.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1045.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 421.478 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 4.5 K= 0.11111 0.18519 0.25000 291 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473810 -3.3464401 -3.3441548 -3.3432235 -3.3375444 -3.3368624 -1.9685695 -1.9684164 -1.9679673 -1.9679275 -1.9679126 -1.9678655 -1.9676799 -1.9676481 -1.9668518 -1.9668169 -1.7277395 -1.7145697 -0.7988348 -0.7373612 -0.5532252 -0.5255278 -0.5156215 -0.5136526 -0.4972447 -0.4054967 -0.2431313 -0.1709405 0.2585210 0.2900934 0.2976102 0.3064806 0.3104427 0.3249076 0.3490909 0.3663043 0.3690450 0.3875753 0.4055700 0.4076228 0.4250320 0.4901573 0.5139265 0.5146790 0.5196653 0.5322753 0.5967572 0.6604543 0.6727793 0.7111108 0.8024602 0.8227503 0.8302783 0.8422976 0.8455212 0.8501033 0.8534687 0.8557977 0.8575558 0.8638807 0.8692416 0.8711202 0.8734798 0.8799295 0.8884190 0.9101209 0.9397105 0.9533287 0.9736706 0.9977557 1.0106848 1.0224174 1.0422102 1.0578244 1.1071746 1.1292487 1.1563252 1.1882921 1.2398322 1.2695929 1.2827690 1.3022748 1.3896305 1.4290859 1.4756517 1.5351780 1.5816488 1.5993448 1.6382718 1.6626776 1.6976010 1.7442631 1.7621347 1.8139400 1.8257896 1.8775581 1.9095008 1.9337780 1.9659614 1.9905522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2282.764 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1300.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 483.978 Mflops Seclr4(Backtransform (CPU)) : 0.060 424.200 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.11111 0.18519 0.33333 292 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473808 -3.3464401 -3.3441551 -3.3432234 -3.3375442 -3.3368629 -1.9685771 -1.9684198 -1.9679717 -1.9679348 -1.9679114 -1.9678554 -1.9676766 -1.9676421 -1.9668592 -1.9668195 -1.7277386 -1.7145710 -0.7988260 -0.7373624 -0.5534149 -0.5252340 -0.5156222 -0.5138897 -0.4972364 -0.4051924 -0.2433570 -0.1708938 0.2552293 0.2949672 0.2970626 0.3070110 0.3103924 0.3199554 0.3516269 0.3666324 0.3697511 0.3855456 0.4061976 0.4082861 0.4256339 0.4903967 0.5139047 0.5151022 0.5202872 0.5332118 0.5971441 0.6602263 0.6703095 0.7130906 0.8059102 0.8205423 0.8283030 0.8437442 0.8452805 0.8511119 0.8544876 0.8555405 0.8579228 0.8619713 0.8695044 0.8715683 0.8745886 0.8794515 0.8875498 0.9132225 0.9342037 0.9478307 0.9773010 0.9932888 1.0103883 1.0270286 1.0383073 1.0616575 1.1007369 1.1258785 1.1661525 1.1821223 1.2284387 1.2678039 1.2921357 1.3007326 1.3881118 1.4416844 1.4746690 1.5487948 1.5985960 1.6151376 1.6422986 1.6707138 1.7043968 1.7273801 1.7654213 1.7795304 1.8201569 1.8430443 1.9058463 1.9239738 1.9716099 1.9781986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.9 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)) : 1.020 1010.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 365.355 Mflops Seclr4(Backtransform (CPU)) : 0.040 637.562 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 4.9 K= 0.11111 0.18519 0.41667 293 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473805 -3.3464403 -3.3441551 -3.3432233 -3.3375445 -3.3368630 -1.9685735 -1.9684133 -1.9679762 -1.9679408 -1.9679164 -1.9678557 -1.9676734 -1.9676425 -1.9668648 -1.9668309 -1.7277378 -1.7145718 -0.7988195 -0.7373611 -0.5535522 -0.5250135 -0.5156214 -0.5140702 -0.4972306 -0.4049684 -0.2435225 -0.1708597 0.2531101 0.2967109 0.2994367 0.3075093 0.3102917 0.3151938 0.3541650 0.3642755 0.3721588 0.3841438 0.4064876 0.4087331 0.4260609 0.4905781 0.5138911 0.5153511 0.5208867 0.5337411 0.5974348 0.6614148 0.6677197 0.7138992 0.8099008 0.8175336 0.8273251 0.8449100 0.8455020 0.8517603 0.8546628 0.8555547 0.8575703 0.8597124 0.8702192 0.8715292 0.8766795 0.8790034 0.8861815 0.9161405 0.9300957 0.9442439 0.9809096 0.9895926 1.0091341 1.0318361 1.0357609 1.0643753 1.0934093 1.1240672 1.1708725 1.1866215 1.2151281 1.2660345 1.2965774 1.3007118 1.3872372 1.4543213 1.4726528 1.5577286 1.6134259 1.6332273 1.6393171 1.6857966 1.7107331 1.7145276 1.7465900 1.7706158 1.7939325 1.8333217 1.9089080 1.9174725 1.9610225 1.9847926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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 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) : 3.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1561.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 572.389 Mflops Seclr4(Backtransform (CPU)) : 0.050 510.050 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.6, HORB = 0.0, DIAG = 3.3 K= 0.11111 0.18519 0.50000 294 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473807 -3.3464402 -3.3441549 -3.3432232 -3.3375441 -3.3368631 -1.9685733 -1.9684127 -1.9679809 -1.9679409 -1.9679165 -1.9678539 -1.9676732 -1.9676514 -1.9668635 -1.9668282 -1.7277374 -1.7145721 -0.7988163 -0.7373609 -0.5536016 -0.5249315 -0.5156210 -0.5141379 -0.4972288 -0.4048860 -0.2435830 -0.1708473 0.2523801 0.2965944 0.3016858 0.3080612 0.3100188 0.3126710 0.3554682 0.3630400 0.3730513 0.3836298 0.4065748 0.4088801 0.4262176 0.4906445 0.5138857 0.5154322 0.5211433 0.5338984 0.5975426 0.6625723 0.6661796 0.7140425 0.8136254 0.8142006 0.8271925 0.8448762 0.8462769 0.8522027 0.8539599 0.8563854 0.8568065 0.8588305 0.8705639 0.8713178 0.8780415 0.8785386 0.8852494 0.9174771 0.9284390 0.9430081 0.9826777 0.9878156 1.0086684 1.0329227 1.0359471 1.0653957 1.0901416 1.1235421 1.1704038 1.1982233 1.2026964 1.2653114 1.2976720 1.3010120 1.3869474 1.4605497 1.4706743 1.5613661 1.6250316 1.6290093 1.6447371 1.6886793 1.7143750 1.7221754 1.7277032 1.7699820 1.7777987 1.8325740 1.9125427 1.9151366 1.9524684 1.9969200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 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 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)) : 0.090 3604.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1595.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 418.599 Mflops Seclr4(Backtransform (CPU)) : 0.050 486.130 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 3.9 K= 0.11111 0.22222 0.00000 295 MATRIX SIZE 991 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473285 -3.3462282 -3.3443702 -3.3432799 -3.3375145 -3.3368876 -1.9685407 -1.9684019 -1.9679423 -1.9679114 -1.9679005 -1.9678547 -1.9676525 -1.9676319 -1.9668072 -1.9668066 -1.7267653 -1.7146643 -0.8000951 -0.7464666 -0.5518220 -0.5287437 -0.5166128 -0.5130901 -0.4883857 -0.4042793 -0.2382419 -0.1706825 0.2733581 0.2777169 0.3034268 0.3067761 0.3124336 0.3312325 0.3455919 0.3573317 0.3687986 0.3912208 0.3997741 0.4102974 0.4258029 0.4869085 0.5075167 0.5098389 0.5149315 0.5284803 0.6006471 0.6536802 0.6700918 0.6997684 0.8009199 0.8273865 0.8348962 0.8431217 0.8459546 0.8460460 0.8517291 0.8539629 0.8571991 0.8652626 0.8686236 0.8722511 0.8735883 0.8827610 0.8927131 0.9126445 0.9501958 0.9710699 0.9765350 0.9872406 0.9941054 1.0315152 1.0561369 1.0644605 1.1114015 1.1276043 1.1774965 1.2235321 1.2287765 1.2495961 1.2812467 1.3006709 1.4011836 1.4095232 1.4660967 1.4889591 1.5630965 1.6027813 1.6144164 1.6649549 1.7218581 1.7590974 1.8073149 1.8254313 1.8949597 1.9233117 1.9436804 1.9735357 1.9827602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2064.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1303.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 365.019 Mflops Seclr4(Backtransform (CPU)) : 0.160 155.314 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 4.7 K= 0.11111 0.22222 0.08333 296 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473286 -3.3462283 -3.3443706 -3.3432801 -3.3375143 -3.3368881 -1.9685454 -1.9684086 -1.9679541 -1.9679136 -1.9679098 -1.9678605 -1.9676616 -1.9676410 -1.9668256 -1.9667998 -1.7267652 -1.7146645 -0.8000939 -0.7464684 -0.5518719 -0.5286650 -0.5166142 -0.5131367 -0.4883867 -0.4042341 -0.2382463 -0.1707077 0.2717353 0.2793514 0.3028413 0.3074298 0.3125124 0.3295661 0.3458171 0.3587795 0.3686784 0.3902406 0.4004716 0.4103623 0.4259215 0.4869590 0.5076528 0.5098326 0.5149498 0.5286444 0.6007964 0.6531321 0.6704562 0.7004435 0.8011696 0.8267488 0.8348522 0.8426998 0.8450927 0.8471904 0.8516521 0.8544131 0.8569672 0.8649690 0.8685962 0.8721016 0.8733431 0.8821471 0.8926454 0.9130676 0.9490564 0.9676781 0.9753053 0.9883575 0.9977901 1.0298260 1.0540714 1.0663613 1.1101350 1.1297360 1.1744555 1.2100098 1.2426531 1.2505796 1.2807787 1.3008785 1.3961957 1.4132954 1.4682646 1.4950782 1.5644293 1.6028896 1.6159539 1.6683814 1.7210966 1.7604883 1.8031898 1.8253749 1.8819977 1.9168217 1.9437613 1.9755113 1.9830358 1.9874640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2388.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1393.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.140 323.028 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.1, HORB = 0.0, DIAG = 5.1 K= 0.11111 0.22222 0.16667 297 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473288 -3.3462288 -3.3443705 -3.3432801 -3.3375147 -3.3368886 -1.9685509 -1.9684130 -1.9679641 -1.9679187 -1.9679146 -1.9678592 -1.9676629 -1.9676384 -1.9668335 -1.9668036 -1.7267647 -1.7146654 -0.8000913 -0.7464707 -0.5520081 -0.5284484 -0.5166161 -0.5132673 -0.4883876 -0.4041110 -0.2382585 -0.1707763 0.2689711 0.2822799 0.3018060 0.3086376 0.3127161 0.3254579 0.3465840 0.3616105 0.3688608 0.3879905 0.4018788 0.4105310 0.4262452 0.4871068 0.5080242 0.5098169 0.5150464 0.5290364 0.6012183 0.6522024 0.6709269 0.7023173 0.8021293 0.8251784 0.8341565 0.8418144 0.8449288 0.8483741 0.8520132 0.8551985 0.8573154 0.8643559 0.8690207 0.8719597 0.8733558 0.8811152 0.8925114 0.9144815 0.9461482 0.9594301 0.9765675 0.9882526 1.0050499 1.0259586 1.0528147 1.0674843 1.1072934 1.1336553 1.1682904 1.1968373 1.2444564 1.2626184 1.2803070 1.3021629 1.3914380 1.4176631 1.4693585 1.5142772 1.5691655 1.6044288 1.6202858 1.6772204 1.7192529 1.7643029 1.7915032 1.8248411 1.8539170 1.8999583 1.9350448 1.9608490 1.9771929 1.9887844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.8 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)) : 0.750 1337.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 672.029 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.22222 0.25000 298 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473288 -3.3462285 -3.3443702 -3.3432800 -3.3375146 -3.3368892 -1.9685449 -1.9684094 -1.9679724 -1.9679175 -1.9679160 -1.9678594 -1.9676632 -1.9676347 -1.9668428 -1.9668087 -1.7267637 -1.7146664 -0.8000855 -0.7464715 -0.5521912 -0.5281490 -0.5166183 -0.5134509 -0.4883872 -0.4039412 -0.2382748 -0.1708701 0.2662361 0.2856671 0.3008745 0.3096980 0.3129748 0.3203691 0.3477386 0.3631384 0.3707765 0.3853296 0.4031954 0.4107114 0.4266767 0.4873187 0.5085163 0.5097994 0.5152616 0.5294287 0.6018106 0.6519482 0.6708067 0.7047809 0.8036831 0.8233519 0.8328633 0.8418016 0.8449259 0.8495034 0.8526543 0.8554134 0.8579943 0.8632558 0.8694874 0.8717672 0.8740270 0.8799948 0.8917581 0.9168173 0.9424044 0.9511444 0.9786976 0.9882777 1.0080580 1.0257343 1.0534472 1.0667336 1.1028750 1.1341617 1.1657538 1.1872288 1.2390838 1.2714094 1.2820558 1.3061042 1.3902139 1.4235501 1.4678877 1.5383738 1.5794301 1.6098254 1.6267500 1.6873584 1.7182155 1.7685062 1.7746499 1.8175480 1.8270691 1.8721737 1.9234647 1.9393852 1.9794679 1.9864327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1896.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 931.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 367.094 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 5.0 K= 0.11111 0.22222 0.33333 299 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473290 -3.3462287 -3.3443705 -3.3432803 -3.3375146 -3.3368899 -1.9685491 -1.9684135 -1.9679746 -1.9679316 -1.9679268 -1.9678626 -1.9676715 -1.9676434 -1.9668542 -1.9668143 -1.7267628 -1.7146676 -0.8000799 -0.7464743 -0.5523717 -0.5278473 -0.5166204 -0.5136414 -0.4883878 -0.4037723 -0.2382913 -0.1709643 0.2639549 0.2894111 0.3001471 0.3099387 0.3132005 0.3156751 0.3488955 0.3632440 0.3738621 0.3827972 0.4041049 0.4108318 0.4270944 0.4875404 0.5089791 0.5097748 0.5155939 0.5296230 0.6024060 0.6526260 0.6702147 0.7069048 0.8053169 0.8213404 0.8310621 0.8420733 0.8448487 0.8505861 0.8535190 0.8550201 0.8581272 0.8612271 0.8697757 0.8714067 0.8756703 0.8788667 0.8902111 0.9193787 0.9387877 0.9442453 0.9797183 0.9898145 1.0055205 1.0310730 1.0534958 1.0667988 1.0954850 1.1302521 1.1664685 1.1854607 1.2305052 1.2734865 1.2840293 1.3121056 1.3903319 1.4330659 1.4651129 1.5559595 1.5971765 1.6214537 1.6348293 1.6937388 1.7209144 1.7491948 1.7759192 1.7887221 1.8235110 1.8385470 1.9173964 1.9234902 1.9722892 1.9879956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1355.659 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 395.889 Mflops Seclr4(Backtransform (CPU)) : 0.060 425.042 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.4 K= 0.11111 0.22222 0.41667 300 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473288 -3.3462288 -3.3443706 -3.3432811 -3.3375144 -3.3368900 -1.9685553 -1.9684106 -1.9679878 -1.9679282 -1.9679218 -1.9678640 -1.9676828 -1.9676428 -1.9668501 -1.9668109 -1.7267621 -1.7146685 -0.8000753 -0.7464744 -0.5525017 -0.5276238 -0.5166211 -0.5137851 -0.4883872 -0.4036488 -0.2383032 -0.1710331 0.2624471 0.2932104 0.2995294 0.3078954 0.3132798 0.3136601 0.3497053 0.3631720 0.3763327 0.3808929 0.4045841 0.4108874 0.4273933 0.4877102 0.5092930 0.5097528 0.5159335 0.5296287 0.6028477 0.6536579 0.6696425 0.7081462 0.8068506 0.8196629 0.8298063 0.8424860 0.8450389 0.8517456 0.8544182 0.8546631 0.8575029 0.8596061 0.8700692 0.8716127 0.8774785 0.8785448 0.8879739 0.9213726 0.9367164 0.9395953 0.9797720 0.9927375 1.0024222 1.0365657 1.0521025 1.0700891 1.0858416 1.1267809 1.1642928 1.1941784 1.2195294 1.2739461 1.2844354 1.3166377 1.3903399 1.4441767 1.4610963 1.5658479 1.6113336 1.6383818 1.6470840 1.6963435 1.7157727 1.7333709 1.7641078 1.7833637 1.8082845 1.8220427 1.9135656 1.9184547 1.9559161 1.9997215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 2.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1073.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 341.725 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.187 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 5.2 K= 0.11111 0.22222 0.50000 301 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473286 -3.3462286 -3.3443706 -3.3432805 -3.3375145 -3.3368903 -1.9685480 -1.9684116 -1.9679910 -1.9679429 -1.9679315 -1.9678545 -1.9676814 -1.9676396 -1.9668511 -1.9668285 -1.7267617 -1.7146688 -0.8000736 -0.7464754 -0.5525483 -0.5275416 -0.5166209 -0.5138390 -0.4883867 -0.4036026 -0.2383075 -0.1710583 0.2619203 0.2954404 0.2989917 0.3060954 0.3132300 0.3135449 0.3499855 0.3631701 0.3772785 0.3801434 0.4047214 0.4109044 0.4275038 0.4877728 0.5094044 0.5097466 0.5160851 0.5295988 0.6030120 0.6541430 0.6694207 0.7085112 0.8075704 0.8190144 0.8295238 0.8426711 0.8447107 0.8530709 0.8532094 0.8554920 0.8564914 0.8592774 0.8702352 0.8714753 0.8776958 0.8796264 0.8864903 0.9220383 0.9369150 0.9370274 0.9796119 0.9944323 1.0008312 1.0388840 1.0513396 1.0765286 1.0767778 1.1256125 1.1630002 1.2050355 1.2086653 1.2740099 1.2844691 1.3181730 1.3902609 1.4515146 1.4567889 1.5694553 1.6158709 1.6438141 1.6619243 1.6948586 1.7027744 1.7340445 1.7560432 1.7895522 1.7912898 1.8213132 1.9101542 1.9214660 1.9472805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1646.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 412.977 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 3.9 K= 0.11111 0.25926 0.00000 302 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472493 -3.3460050 -3.3445992 -3.3433643 -3.3374807 -3.3369195 -1.9685267 -1.9683972 -1.9679694 -1.9679297 -1.9679171 -1.9678580 -1.9676517 -1.9676395 -1.9668165 -1.9668133 -1.7256861 -1.7148252 -0.8012968 -0.7556059 -0.5500814 -0.5307238 -0.5177420 -0.5132498 -0.4798268 -0.4037705 -0.2328281 -0.1705493 0.2749364 0.2768550 0.3080715 0.3105150 0.3151443 0.3282071 0.3459616 0.3515212 0.3706362 0.3895823 0.3974498 0.4145016 0.4278179 0.4827379 0.5028334 0.5051708 0.5112576 0.5260928 0.6053906 0.6434625 0.6655475 0.6945218 0.8029233 0.8299255 0.8347462 0.8415411 0.8439134 0.8479684 0.8495046 0.8543009 0.8575482 0.8646712 0.8690316 0.8709887 0.8745224 0.8833060 0.8970254 0.9178226 0.9447511 0.9682001 0.9741361 0.9805676 0.9988232 1.0314316 1.0645229 1.0780690 1.1186612 1.1240315 1.2039205 1.2205393 1.2277656 1.2402882 1.2860980 1.2994717 1.3973423 1.4069803 1.4598080 1.4932871 1.5719288 1.5816685 1.6271442 1.6903908 1.7443078 1.7742023 1.8367060 1.8391591 1.8904577 1.9009926 1.9502884 1.9816404 1.9896865 1.9972425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.9 Wall Time for VxV (hns) : 0.2 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1492.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 419.627 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 4.0 K= 0.11111 0.25926 0.08333 303 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472493 -3.3460050 -3.3445989 -3.3433643 -3.3374803 -3.3369196 -1.9685245 -1.9683936 -1.9679657 -1.9679262 -1.9679128 -1.9678617 -1.9676516 -1.9676387 -1.9668174 -1.9667958 -1.7256861 -1.7148252 -0.8012957 -0.7556065 -0.5501275 -0.5306441 -0.5177427 -0.5132832 -0.4798330 -0.4037532 -0.2327860 -0.1706026 0.2748596 0.2770557 0.3072727 0.3112583 0.3153289 0.3260802 0.3461109 0.3531481 0.3709345 0.3884825 0.3980774 0.4146269 0.4278959 0.4828047 0.5029339 0.5051662 0.5112541 0.5260702 0.6056083 0.6434368 0.6661117 0.6949729 0.8030391 0.8293477 0.8349339 0.8413079 0.8438953 0.8481929 0.8497637 0.8546679 0.8577186 0.8645068 0.8690852 0.8711841 0.8744681 0.8829421 0.8968635 0.9183801 0.9439159 0.9663146 0.9712940 0.9838154 1.0011809 1.0311585 1.0592858 1.0821722 1.1131141 1.1296595 1.1949574 1.2128219 1.2348872 1.2466474 1.2857731 1.3011776 1.3946731 1.4100090 1.4629089 1.4968090 1.5733598 1.5836851 1.6274793 1.6932653 1.7428315 1.7757537 1.8338327 1.8366407 1.8783346 1.8964045 1.9534115 1.9755581 1.9865840 1.9971012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1431.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 3.5 K= 0.11111 0.25926 0.16667 304 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472493 -3.3460048 -3.3445990 -3.3433642 -3.3374804 -3.3369196 -1.9685233 -1.9683961 -1.9679656 -1.9679247 -1.9679108 -1.9678554 -1.9676520 -1.9676387 -1.9668195 -1.9667923 -1.7256855 -1.7148260 -0.8012941 -0.7556089 -0.5502522 -0.5304255 -0.5177460 -0.5133790 -0.4798495 -0.4037068 -0.2326706 -0.1707487 0.2742159 0.2781585 0.3058648 0.3124880 0.3157545 0.3212401 0.3466483 0.3561771 0.3721645 0.3859020 0.3992431 0.4149361 0.4281095 0.4829912 0.5032085 0.5051502 0.5112661 0.5259673 0.6062113 0.6436147 0.6673966 0.6963065 0.8031487 0.8275802 0.8354039 0.8404674 0.8439693 0.8487307 0.8504828 0.8552363 0.8581689 0.8638408 0.8697262 0.8713754 0.8742471 0.8816850 0.8962652 0.9196739 0.9416646 0.9596979 0.9711146 0.9869724 1.0063368 1.0301480 1.0532479 1.0858194 1.1064769 1.1362247 1.1808600 1.2009721 1.2416472 1.2555647 1.2854131 1.3076856 1.3931228 1.4134642 1.4658842 1.5113911 1.5773286 1.5892358 1.6295375 1.7007435 1.7388216 1.7801009 1.8198307 1.8335042 1.8536432 1.8829960 1.9499320 1.9595265 1.9878451 1.9976191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1770.223 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.140 321.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 433.990 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.756 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 6.5 K= 0.11111 0.25926 0.25000 305 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472495 -3.3460048 -3.3445988 -3.3433649 -3.3374808 -3.3369205 -1.9685264 -1.9684029 -1.9679863 -1.9679344 -1.9679190 -1.9678639 -1.9676586 -1.9676357 -1.9668355 -1.9668038 -1.7256847 -1.7148270 -0.8012926 -0.7556132 -0.5504197 -0.5301271 -0.5177509 -0.5135146 -0.4798730 -0.4036439 -0.2325119 -0.1709498 0.2730643 0.2803475 0.3042663 0.3133128 0.3152223 0.3171268 0.3472800 0.3586708 0.3746892 0.3827122 0.4001574 0.4153059 0.4283940 0.4832533 0.5035750 0.5051250 0.5113324 0.5257061 0.6070411 0.6443451 0.6687061 0.6983201 0.8031173 0.8256200 0.8345741 0.8397888 0.8439714 0.8493911 0.8512539 0.8551338 0.8587468 0.8625558 0.8698194 0.8716283 0.8741920 0.8804317 0.8947657 0.9213413 0.9386254 0.9527520 0.9717013 0.9893611 1.0098693 1.0299637 1.0518657 1.0844390 1.1010394 1.1385893 1.1696280 1.1930091 1.2418800 1.2614659 1.2851145 1.3186005 1.3948160 1.4173427 1.4641833 1.5354870 1.5840495 1.5976264 1.6352369 1.7099130 1.7337620 1.7856375 1.7979688 1.8166556 1.8374619 1.8630999 1.9389022 1.9431233 1.9839890 1.9954462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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 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)) : 0.120 2811.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1659.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 463.710 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 0.11111 0.25926 0.33333 306 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472497 -3.3460047 -3.3445990 -3.3433647 -3.3374806 -3.3369211 -1.9685243 -1.9684011 -1.9679818 -1.9679394 -1.9679199 -1.9678662 -1.9676570 -1.9676366 -1.9668447 -1.9668056 -1.7256839 -1.7148281 -0.8012897 -0.7556153 -0.5505833 -0.5298274 -0.5177543 -0.5136544 -0.4798948 -0.4035809 -0.2323516 -0.1711521 0.2718669 0.2834263 0.3020143 0.3101172 0.3150557 0.3173036 0.3476229 0.3605926 0.3777963 0.3795265 0.4005675 0.4156243 0.4286916 0.4835307 0.5039417 0.5050993 0.5114723 0.5253064 0.6078743 0.6455371 0.6697485 0.7004455 0.8030034 0.8239865 0.8331672 0.8396309 0.8441840 0.8506031 0.8523771 0.8548334 0.8588413 0.8609807 0.8701282 0.8717463 0.8750558 0.8798692 0.8929207 0.9225544 0.9361952 0.9474967 0.9722175 0.9921239 1.0092454 1.0332770 1.0544170 1.0795451 1.0954792 1.1349881 1.1625657 1.1935933 1.2370093 1.2652728 1.2843789 1.3287828 1.3974090 1.4247178 1.4599393 1.5572887 1.5951089 1.6109327 1.6452538 1.7155427 1.7301086 1.7657142 1.7914177 1.7965754 1.8281248 1.8432056 1.9265640 1.9328975 1.9741565 1.9918055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2242.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1382.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 544.684 Mflops Seclr4(Backtransform (CPU)) : 0.160 157.189 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.11111 0.25926 0.41667 307 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472495 -3.3460049 -3.3445988 -3.3433648 -3.3374803 -3.3369213 -1.9685289 -1.9683992 -1.9679822 -1.9679378 -1.9679219 -1.9678632 -1.9676565 -1.9676348 -1.9668382 -1.9667966 -1.7256831 -1.7148289 -0.8012872 -0.7556180 -0.5507008 -0.5296069 -0.5177566 -0.5137595 -0.4799102 -0.4035351 -0.2322334 -0.1713010 0.2709929 0.2870733 0.2984584 0.3076312 0.3156764 0.3176976 0.3476473 0.3622415 0.3766563 0.3805582 0.4005757 0.4158313 0.4289120 0.4837439 0.5042044 0.5050769 0.5116344 0.5249189 0.6084872 0.6466295 0.6704867 0.7019923 0.8027153 0.8228990 0.8320049 0.8394677 0.8443776 0.8517729 0.8537342 0.8547559 0.8578568 0.8599394 0.8702901 0.8722025 0.8758219 0.8805654 0.8906882 0.9222274 0.9358058 0.9441317 0.9724921 0.9949917 1.0068734 1.0373639 1.0593471 1.0734696 1.0895932 1.1306400 1.1579776 1.2005126 1.2296237 1.2678261 1.2833428 1.3348783 1.3989912 1.4351704 1.4538611 1.5690946 1.6035550 1.6351453 1.6583821 1.7113807 1.7208286 1.7417458 1.7808709 1.7982586 1.8137688 1.8336827 1.9164634 1.9335833 1.9578144 1.9927218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1425.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 571.779 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 3.3 K= 0.11111 0.25926 0.50000 308 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472494 -3.3460049 -3.3445987 -3.3433653 -3.3374803 -3.3369210 -1.9685286 -1.9683968 -1.9679828 -1.9679391 -1.9679219 -1.9678539 -1.9676685 -1.9676364 -1.9668401 -1.9667965 -1.7256828 -1.7148292 -0.8012859 -0.7556181 -0.5507428 -0.5295257 -0.5177577 -0.5137985 -0.4799155 -0.4035172 -0.2321898 -0.1713557 0.2706744 0.2895634 0.2957982 0.3069705 0.3159058 0.3178545 0.3476063 0.3630117 0.3755215 0.3815465 0.4005082 0.4158987 0.4289933 0.4838227 0.5042976 0.5050686 0.5117060 0.5247543 0.6087069 0.6470701 0.6707752 0.7025487 0.8026625 0.8226501 0.8317633 0.8392160 0.8444613 0.8523554 0.8538647 0.8551946 0.8564713 0.8598743 0.8704048 0.8721905 0.8757882 0.8816847 0.8893981 0.9216973 0.9362400 0.9428595 0.9725880 0.9965752 1.0055627 1.0391243 1.0640198 1.0685803 1.0868507 1.1290078 1.1563040 1.2054968 1.2248468 1.2688111 1.2828059 1.3367889 1.3994471 1.4452989 1.4458209 1.5727472 1.6061479 1.6530232 1.6676903 1.7016070 1.7067358 1.7386605 1.7810783 1.7930482 1.8105259 1.8308577 1.9130416 1.9387537 1.9465607 1.9933186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1275.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 464.354 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.11111 0.29630 0.00000 309 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471433 -3.3457713 -3.3448371 -3.3434748 -3.3374430 -3.3369544 -1.9685012 -1.9683879 -1.9679889 -1.9679388 -1.9679163 -1.9678601 -1.9676521 -1.9676410 -1.9668145 -1.9668063 -1.7245359 -1.7150669 -0.8023138 -0.7644098 -0.5478037 -0.5318948 -0.5190426 -0.5137790 -0.4716151 -0.4047191 -0.2265383 -0.1708192 0.2733167 0.2751990 0.3127604 0.3144840 0.3205493 0.3255125 0.3461580 0.3470700 0.3738216 0.3879890 0.3953257 0.4187757 0.4297603 0.4777447 0.4992986 0.5001675 0.5076244 0.5225683 0.6100203 0.6362794 0.6615564 0.6888132 0.8042219 0.8332138 0.8335734 0.8391009 0.8421849 0.8470479 0.8514134 0.8547498 0.8581390 0.8642229 0.8694664 0.8702410 0.8752207 0.8838499 0.9007611 0.9211641 0.9393196 0.9538503 0.9711311 0.9829972 1.0076038 1.0298642 1.0722425 1.0896638 1.1186357 1.1317098 1.2090636 1.2227947 1.2314414 1.2442412 1.2912986 1.3018605 1.3927469 1.4044529 1.4534309 1.5031206 1.5569462 1.5856428 1.6439126 1.7115539 1.7567322 1.7963645 1.8546149 1.8660168 1.8768234 1.8812922 1.9437561 1.9771024 1.9937365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.160 2064.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1436.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.500 293.638 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 5.4 K= 0.11111 0.29630 0.08333 310 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471434 -3.3457717 -3.3448372 -3.3434749 -3.3374428 -3.3369546 -1.9685023 -1.9683885 -1.9679751 -1.9679487 -1.9679143 -1.9678648 -1.9676547 -1.9676439 -1.9668152 -1.9667940 -1.7245358 -1.7150670 -0.8023138 -0.7644106 -0.5478445 -0.5318177 -0.5190446 -0.5137996 -0.4716299 -0.4047220 -0.2264624 -0.1708880 0.2731832 0.2755414 0.3120727 0.3149617 0.3205232 0.3234336 0.3471365 0.3481385 0.3742258 0.3867139 0.3959454 0.4189774 0.4297593 0.4778267 0.4993631 0.5001610 0.5076014 0.5224087 0.6103000 0.6365158 0.6621915 0.6891747 0.8041086 0.8316998 0.8348364 0.8390193 0.8421845 0.8473982 0.8510507 0.8548452 0.8583530 0.8641767 0.8695461 0.8700132 0.8749612 0.8834565 0.9002837 0.9215427 0.9385424 0.9548774 0.9671655 0.9871469 1.0076606 1.0303722 1.0661007 1.0939290 1.1140200 1.1360954 1.1979266 1.2205659 1.2322685 1.2519447 1.2911520 1.3051311 1.3924482 1.4065178 1.4576216 1.5038567 1.5600982 1.5869203 1.6434339 1.7134118 1.7550848 1.7979715 1.8530329 1.8565430 1.8721575 1.8785204 1.9447966 1.9759866 1.9885643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3283.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1262.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 405.381 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 4.2 K= 0.11111 0.29630 0.16667 311 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471432 -3.3457715 -3.3448368 -3.3434749 -3.3374428 -3.3369546 -1.9685045 -1.9683875 -1.9679713 -1.9679361 -1.9679092 -1.9678619 -1.9676542 -1.9676393 -1.9668149 -1.9667934 -1.7245353 -1.7150676 -0.8023137 -0.7644132 -0.5479547 -0.5316052 -0.5190496 -0.5138597 -0.4716688 -0.4047307 -0.2262539 -0.1710771 0.2727682 0.2766414 0.3102998 0.3159139 0.3179411 0.3217418 0.3478907 0.3515264 0.3756111 0.3837671 0.3969533 0.4195113 0.4297669 0.4780618 0.4995481 0.5001437 0.5075532 0.5219554 0.6110704 0.6372676 0.6638409 0.6902752 0.8036772 0.8297230 0.8358271 0.8383049 0.8424294 0.8480842 0.8509653 0.8553263 0.8588740 0.8637093 0.8697353 0.8703738 0.8746492 0.8826613 0.8991598 0.9222864 0.9371143 0.9557346 0.9626511 0.9925236 1.0086038 1.0316386 1.0567096 1.0990911 1.1060643 1.1422702 1.1821297 1.2074833 1.2413759 1.2578643 1.2911735 1.3157882 1.3940934 1.4091904 1.4656244 1.5103844 1.5685786 1.5899358 1.6434864 1.7178588 1.7508997 1.8022417 1.8354841 1.8418889 1.8624732 1.8720073 1.9438214 1.9663334 1.9844481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1892.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 773.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 619.988 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.29630 0.25000 312 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471438 -3.3457719 -3.3448369 -3.3434752 -3.3374426 -3.3369553 -1.9685093 -1.9683957 -1.9679882 -1.9679439 -1.9679169 -1.9678629 -1.9676575 -1.9676355 -1.9668169 -1.9668014 -1.7245345 -1.7150686 -0.8023134 -0.7644187 -0.5481014 -0.5313164 -0.5190570 -0.5139455 -0.4717229 -0.4047434 -0.2259665 -0.1713382 0.2721672 0.2785517 0.3067656 0.3141597 0.3170297 0.3221433 0.3484928 0.3549112 0.3780465 0.3801756 0.3974973 0.4201920 0.4297811 0.4783904 0.4998028 0.5001183 0.5075128 0.5212670 0.6121135 0.6384761 0.6659244 0.6920055 0.8027667 0.8275676 0.8358116 0.8372612 0.8426435 0.8490851 0.8513447 0.8552095 0.8594721 0.8624916 0.8697217 0.8712011 0.8740930 0.8816252 0.8973744 0.9223571 0.9362934 0.9522285 0.9633957 0.9946408 1.0113436 1.0328312 1.0507696 1.0975701 1.1011227 1.1439782 1.1687394 1.1994518 1.2473883 1.2577016 1.2914184 1.3308798 1.3980551 1.4124529 1.4675922 1.5285997 1.5810665 1.5936592 1.6469058 1.7226174 1.7456869 1.8013312 1.8132922 1.8191940 1.8563161 1.8617464 1.9378363 1.9552547 1.9780099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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)) : 0.080 4204.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.850 354.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 385.493 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 6.5 K= 0.11111 0.29630 0.33333 313 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471438 -3.3457718 -3.3448368 -3.3434752 -3.3374431 -3.3369558 -1.9685077 -1.9683974 -1.9679923 -1.9679528 -1.9679192 -1.9678674 -1.9676585 -1.9676333 -1.9668302 -1.9668059 -1.7245339 -1.7150695 -0.8023145 -0.7644229 -0.5482444 -0.5310287 -0.5190638 -0.5140345 -0.4717756 -0.4047560 -0.2256760 -0.1716027 0.2715647 0.2812538 0.3014810 0.3122412 0.3180872 0.3226616 0.3486505 0.3580777 0.3760009 0.3814993 0.3973422 0.4208273 0.4298086 0.4787327 0.5000365 0.5001135 0.5075113 0.5204956 0.6131570 0.6398464 0.6678929 0.6940045 0.8016359 0.8261360 0.8346953 0.8367511 0.8428048 0.8505769 0.8519192 0.8549090 0.8595211 0.8611618 0.8695805 0.8718556 0.8736942 0.8817117 0.8955685 0.9208059 0.9369770 0.9483757 0.9654671 0.9952614 1.0136365 1.0336874 1.0504221 1.0892861 1.0998865 1.1395701 1.1600150 1.1992336 1.2509212 1.2542548 1.2915775 1.3437238 1.4020104 1.4200700 1.4631755 1.5505566 1.5940556 1.6028934 1.6550316 1.7259892 1.7376098 1.7730274 1.7935522 1.8186666 1.8416489 1.8576112 1.9301483 1.9471958 1.9736505 1.9938530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2228.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1302.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 401.603 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 4.3 K= 0.11111 0.29630 0.41667 314 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471439 -3.3457716 -3.3448369 -3.3434752 -3.3374428 -3.3369560 -1.9685086 -1.9683974 -1.9679837 -1.9679554 -1.9679054 -1.9678670 -1.9676503 -1.9676327 -1.9668327 -1.9667906 -1.7245333 -1.7150703 -0.8023138 -0.7644254 -0.5483464 -0.5308176 -0.5190683 -0.5141015 -0.4718139 -0.4047654 -0.2254611 -0.1717983 0.2711281 0.2845805 0.2961167 0.3113793 0.3188469 0.3230596 0.3484941 0.3610898 0.3723436 0.3843744 0.3966788 0.4212652 0.4298390 0.4789948 0.5000582 0.5002641 0.5075438 0.5198800 0.6139277 0.6409162 0.6693338 0.6956294 0.8005824 0.8252788 0.8337559 0.8364723 0.8430376 0.8515371 0.8531680 0.8551896 0.8586099 0.8603090 0.8695559 0.8724381 0.8737336 0.8828000 0.8936986 0.9185974 0.9385035 0.9459890 0.9669580 0.9963501 1.0134730 1.0349277 1.0534140 1.0822228 1.0970039 1.1347015 1.1550648 1.2032239 1.2488325 1.2540350 1.2915023 1.3509385 1.4048767 1.4316978 1.4550819 1.5650659 1.5976678 1.6294612 1.6648316 1.7199822 1.7270491 1.7438112 1.7870089 1.8136334 1.8339858 1.8544769 1.9256460 1.9455388 1.9689518 1.9804634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 4.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1029.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 365.944 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.7, HNS = 4.7, HORB = 0.0, DIAG = 4.7 K= 0.11111 0.29630 0.50000 315 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471436 -3.3457715 -3.3448363 -3.3434751 -3.3374423 -3.3369561 -1.9685014 -1.9683912 -1.9679841 -1.9679459 -1.9679084 -1.9678533 -1.9676489 -1.9676311 -1.9668270 -1.9667910 -1.7245329 -1.7150704 -0.8023128 -0.7644268 -0.5483829 -0.5307398 -0.5190700 -0.5141262 -0.4718273 -0.4047679 -0.2253819 -0.1718701 0.2709696 0.2869843 0.2929758 0.3111198 0.3191231 0.3232115 0.3483853 0.3627581 0.3704332 0.3856146 0.3962497 0.4214230 0.4298550 0.4790945 0.5000532 0.5003353 0.5075649 0.5196434 0.6142093 0.6413195 0.6698706 0.6962566 0.8002593 0.8249613 0.8335019 0.8363197 0.8432463 0.8518771 0.8537424 0.8565829 0.8570879 0.8603174 0.8695956 0.8726184 0.8738785 0.8840112 0.8928018 0.9176301 0.9392678 0.9451501 0.9674475 0.9971875 1.0128668 1.0356252 1.0555001 1.0790122 1.0955541 1.1329405 1.1534324 1.2055194 1.2466989 1.2547451 1.2914241 1.3530743 1.4059938 1.4430376 1.4453388 1.5697729 1.5986813 1.6562146 1.6600518 1.7084956 1.7224898 1.7338505 1.7906164 1.8040556 1.8350683 1.8526021 1.9249266 1.9471028 1.9638348 1.9764443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1807.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 784.230 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.33333 0.00000 316 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470126 -3.3455323 -3.3450811 -3.3436102 -3.3374024 -3.3369931 -1.9684848 -1.9683868 -1.9680011 -1.9679598 -1.9679155 -1.9678685 -1.9676556 -1.9676340 -1.9668151 -1.9667990 -1.7233480 -1.7154056 -0.8029919 -0.7725985 -0.5451565 -0.5322430 -0.5205248 -0.5147432 -0.4637180 -0.4071073 -0.2195648 -0.1717032 0.2694687 0.2724012 0.3169208 0.3170444 0.3240455 0.3281900 0.3437837 0.3492273 0.3768173 0.3864118 0.3935618 0.4218773 0.4321615 0.4724486 0.4951196 0.4967339 0.5036785 0.5180661 0.6143772 0.6318646 0.6586076 0.6829082 0.8051984 0.8308295 0.8353554 0.8366916 0.8414371 0.8463295 0.8537089 0.8547044 0.8589300 0.8642939 0.8689299 0.8698185 0.8756409 0.8843152 0.9031266 0.9210161 0.9356416 0.9421621 0.9690257 0.9821913 1.0177994 1.0288635 1.0774232 1.0984226 1.1135996 1.1482287 1.1954279 1.2254803 1.2292370 1.2719651 1.2978445 1.3071234 1.3857824 1.4053682 1.4434243 1.5204145 1.5398074 1.6003994 1.6568702 1.7244586 1.7618170 1.8234600 1.8355785 1.8646669 1.8842491 1.9015902 1.9255865 1.9744085 1.9936477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.130 2518.225 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1403.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 689.198 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.33333 0.08333 317 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470121 -3.3455320 -3.3450813 -3.3436103 -3.3374018 -3.3369928 -1.9684848 -1.9683864 -1.9679912 -1.9679527 -1.9679057 -1.9678628 -1.9676549 -1.9676352 -1.9668059 -1.9667924 -1.7233480 -1.7154057 -0.8029924 -0.7725996 -0.5451914 -0.5321698 -0.5205277 -0.5147510 -0.4637407 -0.4071236 -0.2194688 -0.1717734 0.2685940 0.2732563 0.3160941 0.3176117 0.3219474 0.3289956 0.3450487 0.3496402 0.3771929 0.3849908 0.3942221 0.4221620 0.4320580 0.4725430 0.4951121 0.4967850 0.5036466 0.5178535 0.6146926 0.6321849 0.6591833 0.6832849 0.8050132 0.8304660 0.8351950 0.8369431 0.8416697 0.8467760 0.8532008 0.8550861 0.8591811 0.8644491 0.8688454 0.8698940 0.8755630 0.8840530 0.9025198 0.9212572 0.9351622 0.9439215 0.9657592 0.9860926 1.0166844 1.0297485 1.0724921 1.0996136 1.1125493 1.1502979 1.1903919 1.2166115 1.2348267 1.2739818 1.2984961 1.3116945 1.3864454 1.4074818 1.4480387 1.5193215 1.5439252 1.6013211 1.6556223 1.7248004 1.7607931 1.8233791 1.8351075 1.8549076 1.8849193 1.8981079 1.9260577 1.9784497 1.9853794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 950.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 392.083 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.207 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 4.6 K= 0.11111 0.33333 0.16667 318 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470124 -3.3455320 -3.3450811 -3.3436098 -3.3374017 -3.3369936 -1.9684855 -1.9683848 -1.9679916 -1.9679541 -1.9679127 -1.9678687 -1.9676490 -1.9676340 -1.9668098 -1.9667961 -1.7233475 -1.7154062 -0.8029932 -0.7726037 -0.5452853 -0.5319707 -0.5205344 -0.5147776 -0.4638040 -0.4071691 -0.2192052 -0.1719668 0.2671751 0.2746100 0.3137277 0.3184789 0.3192799 0.3296001 0.3479551 0.3505977 0.3783842 0.3818105 0.3951878 0.4229555 0.4317517 0.4728032 0.4950917 0.4969205 0.5035630 0.5172529 0.6155486 0.6330655 0.6607433 0.6843632 0.8043333 0.8293974 0.8348830 0.8368870 0.8418441 0.8475600 0.8524439 0.8553207 0.8596809 0.8639072 0.8688414 0.8701973 0.8751372 0.8836443 0.9008726 0.9212141 0.9351866 0.9466882 0.9614886 0.9924710 1.0138062 1.0319750 1.0628935 1.0990860 1.1108380 1.1529298 1.1792120 1.2072200 1.2375082 1.2764588 1.3000219 1.3249643 1.3888534 1.4109624 1.4609216 1.5191356 1.5542685 1.6029930 1.6535234 1.7249730 1.7583590 1.8179561 1.8314589 1.8396879 1.8802115 1.8892341 1.9277476 1.9718893 1.9832851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3253.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1414.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 586.301 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.032 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 3.1 K= 0.11111 0.33333 0.25000 319 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470123 -3.3455320 -3.3450809 -3.3436093 -3.3374015 -3.3369932 -1.9684794 -1.9683816 -1.9679748 -1.9679522 -1.9679092 -1.9678595 -1.9676477 -1.9676266 -1.9668042 -1.9667932 -1.7233467 -1.7154070 -0.8029950 -0.7726072 -0.5454088 -0.5317003 -0.5205439 -0.5148149 -0.4638897 -0.4072306 -0.2188409 -0.1722351 0.2659719 0.2757077 0.3099822 0.3175506 0.3199585 0.3298116 0.3506190 0.3522175 0.3774719 0.3809389 0.3955289 0.4241065 0.4312484 0.4731719 0.4950641 0.4971226 0.5034602 0.5164022 0.6167238 0.6343042 0.6628751 0.6859827 0.8032902 0.8283094 0.8346522 0.8365526 0.8420367 0.8492037 0.8523047 0.8553575 0.8601902 0.8632086 0.8688071 0.8711285 0.8743570 0.8835451 0.8993547 0.9201000 0.9367538 0.9473295 0.9605080 0.9973603 1.0111749 1.0348955 1.0542919 1.0949596 1.1091308 1.1500158 1.1692655 1.2024288 1.2392491 1.2757750 1.3013098 1.3425175 1.3923863 1.4158327 1.4731757 1.5261861 1.5692576 1.6039138 1.6541361 1.7241408 1.7555095 1.7980303 1.8119246 1.8441149 1.8698601 1.8785844 1.9302591 1.9631851 1.9715428 1.9977275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 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)) : 0.810 1234.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 720.721 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 2.8 K= 0.11111 0.33333 0.33333 320 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470132 -3.3455321 -3.3450810 -3.3436096 -3.3374019 -3.3369942 -1.9684842 -1.9683856 -1.9679885 -1.9679715 -1.9679088 -1.9678695 -1.9676480 -1.9676368 -1.9668231 -1.9668019 -1.7233462 -1.7154078 -0.8029985 -0.7726134 -0.5455297 -0.5314322 -0.5205543 -0.5148555 -0.4639761 -0.4072934 -0.2184721 -0.1725085 0.2651605 0.2763664 0.3065435 0.3166192 0.3212240 0.3299458 0.3511618 0.3556583 0.3731413 0.3839061 0.3949550 0.4254137 0.4305671 0.4735456 0.4950328 0.4973221 0.5033680 0.5155034 0.6179052 0.6355386 0.6650024 0.6877969 0.8019930 0.8271325 0.8340451 0.8355895 0.8416939 0.8509031 0.8521920 0.8550736 0.8601857 0.8619495 0.8682357 0.8716845 0.8731635 0.8838745 0.8978470 0.9174777 0.9391701 0.9457548 0.9621568 0.9993660 1.0106257 1.0362694 1.0499977 1.0892486 1.1059104 1.1426565 1.1630053 1.2029483 1.2412156 1.2729357 1.3017549 1.3571650 1.3959098 1.4250617 1.4744451 1.5423343 1.5874710 1.6056069 1.6592424 1.7218728 1.7479194 1.7696619 1.7950270 1.8457468 1.8611170 1.8715589 1.9313603 1.9531533 1.9611854 1.9957833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2564.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1265.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.630 367.309 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 4.6 K= 0.11111 0.33333 0.41667 321 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470132 -3.3455321 -3.3450810 -3.3436101 -3.3374016 -3.3369945 -1.9684908 -1.9683928 -1.9679895 -1.9679696 -1.9678974 -1.9678696 -1.9676473 -1.9676368 -1.9668249 -1.9667902 -1.7233458 -1.7154085 -0.8029994 -0.7726182 -0.5456154 -0.5312367 -0.5205615 -0.5148866 -0.4640390 -0.4073401 -0.2181988 -0.1727121 0.2647387 0.2766311 0.3043026 0.3160348 0.3221621 0.3300717 0.3511070 0.3595239 0.3686998 0.3871379 0.3935004 0.4266547 0.4297839 0.4738318 0.4950042 0.4974793 0.5033178 0.5148200 0.6187825 0.6364289 0.6665913 0.6892602 0.8010347 0.8263985 0.8336177 0.8348240 0.8416744 0.8514892 0.8534426 0.8554458 0.8599580 0.8607171 0.8681156 0.8721422 0.8724998 0.8848356 0.8968520 0.9146678 0.9413470 0.9444134 0.9639056 1.0006067 1.0105834 1.0348227 1.0509399 1.0842243 1.1018882 1.1373676 1.1592380 1.2054948 1.2429328 1.2698964 1.3016338 1.3652210 1.3992684 1.4377411 1.4673941 1.5574597 1.5945597 1.6245025 1.6647942 1.7172399 1.7290052 1.7469909 1.7901501 1.8351687 1.8611523 1.8708217 1.9283642 1.9477281 1.9576072 1.9959581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1219.812 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.040 261.388 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 6.0 K= 0.11111 0.33333 0.50000 322 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470130 -3.3455318 -3.3450810 -3.3436101 -3.3374014 -3.3369939 -1.9684851 -1.9683889 -1.9679764 -1.9679645 -1.9678880 -1.9678651 -1.9676473 -1.9676377 -1.9668203 -1.9667775 -1.7233455 -1.7154086 -0.8029993 -0.7726195 -0.5456456 -0.5311650 -0.5205640 -0.5148979 -0.4640614 -0.4073564 -0.2180981 -0.1727870 0.2646162 0.2766836 0.3035392 0.3158351 0.3225066 0.3301277 0.3510351 0.3625870 0.3654291 0.3891876 0.3920988 0.4273202 0.4292877 0.4739373 0.4949956 0.4975393 0.5033067 0.5145657 0.6191075 0.6367480 0.6671826 0.6898254 0.8007929 0.8263044 0.8334569 0.8345635 0.8419611 0.8516052 0.8541184 0.8562996 0.8593982 0.8606131 0.8681237 0.8723776 0.8724891 0.8853979 0.8967127 0.9135630 0.9422808 0.9439337 0.9646396 1.0016173 1.0100961 1.0339472 1.0522020 1.0821478 1.1000338 1.1357071 1.1579735 1.2067595 1.2436326 1.2685691 1.3015083 1.3675183 1.4008254 1.4469268 1.4601195 1.5634759 1.5941748 1.6512444 1.6546362 1.7108192 1.7241430 1.7346057 1.7924590 1.8276918 1.8630945 1.8706611 1.9259322 1.9479756 1.9559325 1.9976354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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 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 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1435.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 622.770 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.37037 0.00000 323 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468577 -3.3453282 -3.3452898 -3.3437669 -3.3373586 -3.3370340 -1.9684662 -1.9683872 -1.9679955 -1.9679592 -1.9679081 -1.9678582 -1.9676416 -1.9676200 -1.9668135 -1.9667922 -1.7221556 -1.7158543 -0.8031695 -0.7799633 -0.5422910 -0.5318710 -0.5221493 -0.5161569 -0.4560713 -0.4107982 -0.2121759 -0.1734103 0.2649096 0.2686303 0.3189243 0.3194140 0.3247861 0.3324237 0.3478230 0.3525553 0.3791930 0.3849310 0.3922951 0.4220542 0.4360489 0.4672496 0.4904458 0.4951239 0.4993273 0.5130248 0.6183570 0.6296151 0.6569659 0.6771228 0.8061736 0.8266939 0.8348808 0.8358676 0.8430549 0.8461269 0.8551065 0.8557088 0.8594458 0.8649042 0.8680597 0.8701512 0.8764742 0.8847963 0.9043247 0.9155097 0.9342926 0.9374953 0.9669290 0.9780996 1.0289248 1.0303593 1.0778393 1.1020570 1.1122345 1.1669297 1.1821156 1.2232337 1.2332470 1.2870244 1.3119399 1.3147550 1.3769159 1.4108604 1.4322646 1.5340507 1.5434157 1.6123330 1.6661539 1.7277623 1.7550814 1.8092254 1.8471809 1.8590353 1.8922138 1.9119532 1.9377588 1.9525430 1.9875427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.140 2359.588 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1415.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 436.095 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.029 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.9 K= 0.11111 0.37037 0.08333 324 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468581 -3.3453282 -3.3452899 -3.3437674 -3.3373584 -3.3370348 -1.9684699 -1.9683846 -1.9680027 -1.9679700 -1.9679108 -1.9678716 -1.9676483 -1.9676325 -1.9668146 -1.9668023 -1.7221556 -1.7158544 -0.8031706 -0.7799662 -0.5423202 -0.5318056 -0.5221518 -0.5161543 -0.4561027 -0.4108234 -0.2120735 -0.1734687 0.2638258 0.2692072 0.3181014 0.3198425 0.3238661 0.3342103 0.3475419 0.3531426 0.3794637 0.3834393 0.3930065 0.4223018 0.4359186 0.4673435 0.4904381 0.4951664 0.4992830 0.5128162 0.6186353 0.6298872 0.6573951 0.6775403 0.8059571 0.8267103 0.8342234 0.8357634 0.8429671 0.8466355 0.8545100 0.8555950 0.8597138 0.8648051 0.8676091 0.8700630 0.8759923 0.8845555 0.9031638 0.9162642 0.9340028 0.9388664 0.9644999 0.9811175 1.0269969 1.0316109 1.0750645 1.0985710 1.1139409 1.1663552 1.1810897 1.2157844 1.2360141 1.2863947 1.3135569 1.3208304 1.3774371 1.4150926 1.4352705 1.5356124 1.5445836 1.6127025 1.6639892 1.7269155 1.7546644 1.8074364 1.8471974 1.8534070 1.8926345 1.9093025 1.9325576 1.9576878 1.9800703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2215.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 987.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.080 325.818 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 5.3 K= 0.11111 0.37037 0.16667 325 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468583 -3.3453283 -3.3452899 -3.3437676 -3.3373584 -3.3370350 -1.9684715 -1.9683847 -1.9680007 -1.9679704 -1.9679126 -1.9678757 -1.9676493 -1.9676376 -1.9668092 -1.9667939 -1.7221553 -1.7158548 -0.8031731 -0.7799707 -0.5423970 -0.5316267 -0.5221601 -0.5161489 -0.4561869 -0.4108924 -0.2117916 -0.1736297 0.2618715 0.2697032 0.3162892 0.3208998 0.3228208 0.3371249 0.3475557 0.3542668 0.3795672 0.3808694 0.3940591 0.4230029 0.4355474 0.4676085 0.4904168 0.4952950 0.4991729 0.5122517 0.6194228 0.6306190 0.6586000 0.6786869 0.8053563 0.8267186 0.8334275 0.8357115 0.8431603 0.8477351 0.8537441 0.8553111 0.8601546 0.8646644 0.8673335 0.8703442 0.8752552 0.8844302 0.9012439 0.9173605 0.9344305 0.9414216 0.9613473 0.9862980 1.0223512 1.0344757 1.0676616 1.0935155 1.1147802 1.1606982 1.1797790 1.2082028 1.2353061 1.2854974 1.3174079 1.3353376 1.3794488 1.4216728 1.4480727 1.5380906 1.5508253 1.6130583 1.6591842 1.7242335 1.7539252 1.8023265 1.8297619 1.8577414 1.8883820 1.9013766 1.9249345 1.9645683 1.9744267 1.9922400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 775.194 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.11111 0.37037 0.25000 326 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468586 -3.3453282 -3.3452896 -3.3437674 -3.3373584 -3.3370349 -1.9684738 -1.9683872 -1.9679991 -1.9679738 -1.9679079 -1.9678721 -1.9676469 -1.9676388 -1.9668070 -1.9667958 -1.7221547 -1.7158554 -0.8031764 -0.7799771 -0.5424979 -0.5313844 -0.5221706 -0.5161430 -0.4563020 -0.4109868 -0.2114018 -0.1738544 0.2600792 0.2693466 0.3147206 0.3215942 0.3228996 0.3388928 0.3489879 0.3552754 0.3756316 0.3822441 0.3944937 0.4240429 0.4349807 0.4679771 0.4903869 0.4954845 0.4990271 0.5114604 0.6205442 0.6315722 0.6603089 0.6802710 0.8046323 0.8266104 0.8326355 0.8354127 0.8429367 0.8494884 0.8529866 0.8552102 0.8604957 0.8642348 0.8667938 0.8709117 0.8742038 0.8847062 0.8997141 0.9172938 0.9358937 0.9431077 0.9605336 0.9910346 1.0165767 1.0383228 1.0584024 1.0890968 1.1127118 1.1505869 1.1767330 1.2069704 1.2338602 1.2841313 1.3188562 1.3539595 1.3829317 1.4275854 1.4674488 1.5404691 1.5644080 1.6119917 1.6557776 1.7190349 1.7539057 1.7882503 1.8102939 1.8632416 1.8724890 1.8933807 1.9259521 1.9639629 1.9725673 1.9753465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2533.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1250.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.100 321.316 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 5.1 K= 0.11111 0.37037 0.33333 327 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468586 -3.3453280 -3.3452894 -3.3437670 -3.3373581 -3.3370351 -1.9684715 -1.9683801 -1.9679862 -1.9679718 -1.9678968 -1.9678681 -1.9676432 -1.9676381 -1.9668085 -1.9667917 -1.7221542 -1.7158560 -0.8031796 -0.7799812 -0.5425947 -0.5311441 -0.5221804 -0.5161386 -0.4564160 -0.4110808 -0.2110063 -0.1740849 0.2588081 0.2683227 0.3139495 0.3210733 0.3243547 0.3394076 0.3514469 0.3562843 0.3710699 0.3845092 0.3940761 0.4252066 0.4343054 0.4683517 0.4903549 0.4956868 0.4988889 0.5106460 0.6217390 0.6324509 0.6621070 0.6818714 0.8040333 0.8266790 0.8320895 0.8351327 0.8423186 0.8513749 0.8527743 0.8552369 0.8605972 0.8637515 0.8664538 0.8715796 0.8731069 0.8853971 0.8993443 0.9153436 0.9380663 0.9437376 0.9617708 0.9948444 1.0118038 1.0408028 1.0512710 1.0850794 1.1079344 1.1417979 1.1729538 1.2085809 1.2345241 1.2823039 1.3181495 1.3698827 1.3866621 1.4371479 1.4803988 1.5470802 1.5832742 1.6101578 1.6570050 1.7113778 1.7530620 1.7600015 1.7997195 1.8538645 1.8677072 1.8891299 1.9299674 1.9545789 1.9614360 1.9740010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2102.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1363.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 500.137 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.11111 0.37037 0.41667 328 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3468593 -3.3453281 -3.3452896 -3.3437673 -3.3373584 -3.3370359 -1.9684820 -1.9683785 -1.9679957 -1.9679841 -1.9678980 -1.9678763 -1.9676516 -1.9676451 -1.9668267 -1.9667921 -1.7221539 -1.7158565 -0.8031838 -0.7799868 -0.5426646 -0.5309702 -0.5221884 -0.5161372 -0.4565004 -0.4111507 -0.2107131 -0.1742575 0.2581259 0.2672524 0.3137814 0.3205465 0.3255438 0.3394654 0.3531702 0.3583940 0.3664740 0.3869449 0.3929272 0.4261806 0.4336905 0.4686279 0.4903291 0.4958416 0.4987909 0.5100275 0.6226606 0.6330143 0.6634686 0.6830403 0.8035641 0.8263389 0.8315439 0.8345073 0.8417499 0.8516159 0.8538908 0.8553189 0.8603885 0.8626085 0.8661089 0.8715572 0.8722085 0.8859403 0.8999020 0.9122831 0.9398773 0.9435941 0.9632486 0.9978302 1.0088541 1.0377407 1.0508182 1.0818956 1.1025089 1.1369067 1.1704598 1.2098326 1.2362784 1.2805737 1.3168200 1.3794455 1.3893119 1.4504146 1.4799324 1.5579235 1.5939407 1.6213366 1.6591402 1.7033502 1.7316849 1.7457863 1.7960550 1.8475205 1.8602233 1.8915403 1.9319794 1.9410482 1.9610999 1.9710031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4648.531 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1319.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.850 338.075 Mflops Seclr4(Backtransform (CPU)) : 0.070 351.451 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 4.7 K= 0.11111 0.37037 0.50000 329 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3468589 -3.3453272 -3.3452890 -3.3437671 -3.3373574 -3.3370351 -1.9684740 -1.9683672 -1.9679736 -1.9679730 -1.9678694 -1.9678657 -1.9676509 -1.9676428 -1.9668217 -1.9667736 -1.7221537 -1.7158565 -0.8031832 -0.7799877 -0.5426887 -0.5309057 -0.5221906 -0.5161361 -0.4565297 -0.4111751 -0.2106048 -0.1743213 0.2579289 0.2667991 0.3138012 0.3203354 0.3259935 0.3394626 0.3535871 0.3615067 0.3626620 0.3883567 0.3919849 0.4265839 0.4334309 0.4687362 0.4903212 0.4959092 0.4987617 0.5098027 0.6230183 0.6332175 0.6639910 0.6834877 0.8037024 0.8264850 0.8314240 0.8343710 0.8420147 0.8518852 0.8546941 0.8558125 0.8606300 0.8621250 0.8665519 0.8717200 0.8723587 0.8864979 0.9009314 0.9107913 0.9406502 0.9437677 0.9640102 0.9993076 1.0079107 1.0356138 1.0517834 1.0807164 1.1002073 1.1354895 1.1697331 1.2102722 1.2371750 1.2798613 1.3162133 1.3824825 1.3903484 1.4597960 1.4744403 1.5638650 1.5930890 1.6444552 1.6488342 1.6995481 1.7207503 1.7392062 1.7966808 1.8478617 1.8539494 1.8941317 1.9328687 1.9350549 1.9629446 1.9685141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 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)) : 0.910 1092.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.910 269.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 5.9 K= 0.11111 0.40741 0.00000 330 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3466823 -3.3455749 -3.3450482 -3.3439448 -3.3373131 -3.3370779 -1.9684548 -1.9683985 -1.9680025 -1.9679768 -1.9679080 -1.9678615 -1.9676522 -1.9676335 -1.9668169 -1.9667934 -1.7209905 -1.7164222 -0.8026908 -0.7863675 -0.5393463 -0.5310684 -0.5237454 -0.5179717 -0.4486225 -0.4155878 -0.2046874 -0.1761124 0.2608942 0.2645169 0.3201808 0.3201968 0.3272240 0.3327685 0.3566233 0.3568894 0.3808534 0.3836246 0.3918106 0.4190582 0.4409953 0.4624724 0.4866815 0.4937505 0.4954802 0.5079768 0.6218193 0.6287083 0.6566665 0.6717128 0.8072452 0.8218739 0.8335263 0.8347892 0.8449312 0.8463636 0.8550845 0.8568545 0.8599171 0.8643161 0.8680478 0.8702200 0.8766229 0.8849772 0.9041206 0.9081095 0.9346266 0.9366506 0.9649947 0.9723806 1.0342912 1.0404679 1.0734619 1.0995874 1.1156665 1.1648225 1.1930427 1.2241507 1.2354761 1.2873112 1.3240959 1.3271908 1.3673262 1.3974485 1.4505275 1.5386065 1.5654114 1.6202767 1.6722165 1.7188287 1.7289737 1.8062291 1.8430565 1.8630025 1.8914521 1.9050873 1.9449235 1.9677514 1.9785791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6666.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1724.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 766.284 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.11111 0.40741 0.08333 331 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466825 -3.3455749 -3.3450479 -3.3439452 -3.3373131 -3.3370785 -1.9684556 -1.9683939 -1.9680003 -1.9679785 -1.9679078 -1.9678785 -1.9676509 -1.9676364 -1.9668116 -1.9668069 -1.7209906 -1.7164222 -0.8026921 -0.7863692 -0.5393684 -0.5310146 -0.5237461 -0.5179589 -0.4486588 -0.4156186 -0.2045905 -0.1761479 0.2598102 0.2646022 0.3193055 0.3213209 0.3268704 0.3343930 0.3555398 0.3579024 0.3810230 0.3822063 0.3924896 0.4191735 0.4409033 0.4625664 0.4866738 0.4937737 0.4954519 0.5078240 0.6219898 0.6288883 0.6569640 0.6721639 0.8071356 0.8221040 0.8331588 0.8346490 0.8449685 0.8468672 0.8548728 0.8563440 0.8601466 0.8644799 0.8676075 0.8702105 0.8765154 0.8849411 0.9025124 0.9098355 0.9342123 0.9379627 0.9633301 0.9745223 1.0350459 1.0388042 1.0723457 1.0950543 1.1168443 1.1621043 1.1941421 1.2185071 1.2364915 1.2862723 1.3270014 1.3325820 1.3675853 1.4047627 1.4511692 1.5412179 1.5659497 1.6198378 1.6692624 1.7184999 1.7282283 1.8046988 1.8452022 1.8534620 1.8894456 1.9071944 1.9424664 1.9557840 1.9885780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.750 363.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 529.101 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.8, HORB = 0.0, DIAG = 5.4 K= 0.11111 0.40741 0.16667 332 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466829 -3.3455749 -3.3450475 -3.3439452 -3.3373128 -3.3370787 -1.9684546 -1.9683928 -1.9680030 -1.9679850 -1.9678992 -1.9678775 -1.9676499 -1.9676388 -1.9668088 -1.9667935 -1.7209904 -1.7164225 -0.8026957 -0.7863743 -0.5394277 -0.5308674 -0.5237472 -0.5179256 -0.4487583 -0.4157030 -0.2043240 -0.1762466 0.2576199 0.2640666 0.3189311 0.3227456 0.3264570 0.3380011 0.3544107 0.3588265 0.3788157 0.3816520 0.3936035 0.4195091 0.4406487 0.4628221 0.4866533 0.4938377 0.4954010 0.5074011 0.6225163 0.6293634 0.6578099 0.6733593 0.8069227 0.8228147 0.8324745 0.8343758 0.8451439 0.8481970 0.8543260 0.8556245 0.8605044 0.8645004 0.8671091 0.8703034 0.8757657 0.8851245 0.9005987 0.9124305 0.9338605 0.9402485 0.9614475 0.9781243 1.0321746 1.0391418 1.0683329 1.0871923 1.1169787 1.1544744 1.1939640 1.2140108 1.2341264 1.2844729 1.3318755 1.3466975 1.3695939 1.4225989 1.4542377 1.5491170 1.5675178 1.6185636 1.6618422 1.7157249 1.7276063 1.8011134 1.8291537 1.8549369 1.8784576 1.9095879 1.9241325 1.9636375 1.9891230 1.9993175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2395.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1289.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 428.546 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 4.1 K= 0.11111 0.40741 0.25000 333 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466830 -3.3455746 -3.3450473 -3.3439454 -3.3373132 -3.3370789 -1.9684587 -1.9683827 -1.9680029 -1.9679884 -1.9679115 -1.9678849 -1.9676468 -1.9676394 -1.9668083 -1.9667957 -1.7209900 -1.7164229 -0.8027002 -0.7863816 -0.5395062 -0.5306700 -0.5237466 -0.5178817 -0.4488937 -0.4158184 -0.2039555 -0.1763859 0.2554152 0.2625840 0.3192476 0.3241758 0.3265494 0.3422169 0.3534668 0.3594751 0.3746174 0.3826081 0.3942756 0.4200201 0.4402922 0.4631719 0.4866230 0.4938959 0.4953651 0.5068086 0.6233590 0.6299189 0.6590434 0.6748676 0.8067929 0.8237340 0.8315541 0.8338247 0.8448010 0.8499210 0.8536113 0.8552356 0.8607120 0.8645616 0.8663856 0.8706227 0.8746237 0.8853386 0.8998589 0.9142778 0.9337235 0.9421659 0.9613734 0.9815483 1.0249865 1.0427923 1.0602483 1.0818623 1.1138838 1.1447435 1.1898341 1.2160643 1.2311675 1.2828579 1.3332084 1.3635902 1.3756822 1.4405481 1.4640831 1.5614524 1.5708226 1.6165685 1.6539437 1.7083635 1.7281594 1.7890454 1.8127790 1.8556726 1.8604657 1.9100342 1.9175434 1.9680583 1.9790555 1.9943458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1769.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 592.542 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.11111 0.40741 0.33333 334 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466831 -3.3455741 -3.3450471 -3.3439451 -3.3373127 -3.3370791 -1.9684559 -1.9683790 -1.9680022 -1.9679767 -1.9678974 -1.9678724 -1.9676434 -1.9676380 -1.9668028 -1.9667933 -1.7209897 -1.7164234 -0.8027043 -0.7863871 -0.5395805 -0.5304751 -0.5237447 -0.5178385 -0.4490287 -0.4159342 -0.2035816 -0.1765307 0.2537247 0.2606656 0.3200335 0.3245739 0.3277757 0.3463327 0.3527857 0.3599240 0.3701110 0.3838292 0.3943517 0.4205898 0.4399259 0.4635250 0.4865876 0.4939195 0.4953866 0.5061993 0.6243715 0.6303532 0.6603763 0.6762322 0.8071452 0.8246052 0.8310039 0.8334838 0.8441781 0.8519345 0.8531683 0.8552993 0.8607714 0.8646111 0.8656130 0.8710502 0.8737113 0.8858049 0.9007194 0.9142629 0.9342474 0.9431674 0.9627560 0.9846225 1.0187042 1.0444246 1.0524852 1.0790566 1.1081709 1.1368626 1.1864741 1.2169871 1.2320975 1.2814523 1.3322120 1.3726031 1.3878403 1.4531731 1.4791784 1.5701976 1.5837765 1.6143063 1.6505117 1.6978198 1.7268996 1.7630666 1.8081025 1.8349716 1.8600812 1.9120965 1.9190952 1.9638372 1.9648905 1.9931674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 2.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1212.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 386.276 Mflops Seclr4(Backtransform (CPU)) : 0.100 247.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 4.4 K= 0.11111 0.40741 0.41667 335 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3466832 -3.3455739 -3.3450467 -3.3439450 -3.3373125 -3.3370792 -1.9684600 -1.9683775 -1.9679895 -1.9679748 -1.9678862 -1.9678717 -1.9676408 -1.9676374 -1.9668136 -1.9667833 -1.7209894 -1.7164237 -0.8027084 -0.7863914 -0.5396331 -0.5303347 -0.5237426 -0.5178075 -0.4491270 -0.4160195 -0.2033041 -0.1766403 0.2527477 0.2590596 0.3208756 0.3243000 0.3291986 0.3497461 0.3523991 0.3604939 0.3658597 0.3849600 0.3940495 0.4210417 0.4396468 0.4637827 0.4865589 0.4939091 0.4954451 0.5057396 0.6252439 0.6305547 0.6614106 0.6771351 0.8076147 0.8251446 0.8305255 0.8332568 0.8437729 0.8522818 0.8540863 0.8553386 0.8607614 0.8642679 0.8653170 0.8708626 0.8732491 0.8861871 0.9031021 0.9119981 0.9357429 0.9430724 0.9641410 0.9870699 1.0152201 1.0386127 1.0527197 1.0773572 1.1024103 1.1325294 1.1849677 1.2159161 1.2350767 1.2803378 1.3306156 1.3770261 1.3969521 1.4656858 1.4862066 1.5768712 1.5965718 1.6200876 1.6504631 1.6876417 1.7184675 1.7421042 1.7958677 1.8341896 1.8548739 1.9142744 1.9226531 1.9538159 1.9573329 1.9911923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1818.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 982.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 454.680 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 4.1 K= 0.11111 0.40741 0.50000 336 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3466832 -3.3455741 -3.3450467 -3.3439450 -3.3373125 -3.3370788 -1.9684579 -1.9683757 -1.9679971 -1.9679770 -1.9678766 -1.9678710 -1.9676425 -1.9676404 -1.9668181 -1.9667743 -1.7209893 -1.7164238 -0.8027092 -0.7863931 -0.5396518 -0.5302833 -0.5237414 -0.5177962 -0.4491642 -0.4160499 -0.2032017 -0.1766813 0.2524467 0.2584290 0.3212727 0.3241008 0.3297726 0.3512170 0.3523070 0.3614086 0.3632868 0.3854468 0.3938455 0.4212166 0.4395417 0.4638763 0.4865491 0.4939007 0.4954724 0.5055694 0.6255977 0.6306016 0.6618073 0.6774367 0.8078059 0.8253492 0.8304046 0.8330614 0.8436071 0.8520717 0.8548990 0.8551981 0.8607873 0.8639301 0.8652270 0.8706988 0.8730351 0.8863744 0.9051092 0.9098124 0.9366623 0.9427557 0.9647270 0.9880234 1.0143766 1.0352985 1.0536019 1.0767434 1.0999994 1.1312398 1.1845990 1.2153474 1.2364324 1.2798864 1.3298937 1.3785896 1.3998342 1.4741099 1.4843933 1.5819918 1.5956121 1.6399807 1.6405608 1.6834103 1.7106046 1.7358942 1.7888916 1.8404695 1.8490159 1.9131064 1.9270944 1.9480932 1.9551838 1.9899753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2089.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1023.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 374.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.651 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 4.7 K= 0.11111 0.44444 0.00000 337 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3464881 -3.3458172 -3.3448080 -3.3441412 -3.3372671 -3.3371238 -1.9684367 -1.9683836 -1.9680036 -1.9680020 -1.9679027 -1.9678977 -1.9676356 -1.9676350 -1.9668063 -1.9667941 -1.7198817 -1.7171134 -0.8014119 -0.7917245 -0.5364539 -0.5305973 -0.5246996 -0.5200652 -0.4413526 -0.4212426 -0.1974288 -0.1799101 0.2582419 0.2608458 0.3205555 0.3208471 0.3295182 0.3324605 0.3616539 0.3642476 0.3817406 0.3825963 0.3933434 0.4134958 0.4460118 0.4582882 0.4844512 0.4897652 0.4954882 0.5034325 0.6246141 0.6283182 0.6576282 0.6668999 0.8086700 0.8173985 0.8325351 0.8336074 0.8464069 0.8467859 0.8553200 0.8574874 0.8607695 0.8633005 0.8687845 0.8698963 0.8778555 0.8844459 0.9029232 0.9029693 0.9358567 0.9369717 0.9635245 0.9672070 1.0398106 1.0505016 1.0686242 1.0923759 1.1221895 1.1521538 1.2172114 1.2274305 1.2355581 1.2798095 1.3345225 1.3363787 1.3580889 1.3768273 1.4882994 1.5517637 1.5717000 1.6312372 1.6721764 1.6748058 1.7351474 1.8130422 1.8145800 1.8659733 1.8749730 1.9149555 1.9585219 1.9769022 1.9791344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6646.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1608.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 523.361 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.11111 0.44444 0.08333 338 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464880 -3.3458171 -3.3448084 -3.3441410 -3.3372661 -3.3371243 -1.9684373 -1.9683935 -1.9680041 -1.9679917 -1.9679034 -1.9678824 -1.9676366 -1.9676291 -1.9667996 -1.9667983 -1.7198818 -1.7171134 -0.8014132 -0.7917263 -0.5364692 -0.5305662 -0.5246879 -0.5200439 -0.4413917 -0.4212783 -0.1973480 -0.1799160 0.2572374 0.2604986 0.3204301 0.3220377 0.3294257 0.3334877 0.3616283 0.3641851 0.3814578 0.3819972 0.3936841 0.4134543 0.4459686 0.4583688 0.4844397 0.4897421 0.4955057 0.5033448 0.6246555 0.6284113 0.6578749 0.6673478 0.8087503 0.8177720 0.8323564 0.8335178 0.8464637 0.8474106 0.8552993 0.8571617 0.8609125 0.8633615 0.8687437 0.8701183 0.8775395 0.8843402 0.9012555 0.9053161 0.9353949 0.9380280 0.9625701 0.9685050 1.0407128 1.0489775 1.0677314 1.0884711 1.1220651 1.1501999 1.2156850 1.2249732 1.2352184 1.2788192 1.3363387 1.3428194 1.3581959 1.3850157 1.4889199 1.5538350 1.5731331 1.6302206 1.6696971 1.6743811 1.7335971 1.8078918 1.8185067 1.8590758 1.8720158 1.9119877 1.9516892 1.9714799 1.9976249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 3.7 Wall Time for VxV (hns) : 0.2 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2077.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1083.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 464.803 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.517 Mflops TIME HAMILT (CPU) = 1.3, HNS = 4.1, HORB = 0.0, DIAG = 4.0 K= 0.11111 0.44444 0.16667 339 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464883 -3.3458171 -3.3448081 -3.3441409 -3.3372660 -3.3371243 -1.9684369 -1.9683933 -1.9680093 -1.9679926 -1.9678973 -1.9678782 -1.9676379 -1.9676301 -1.9667982 -1.9667957 -1.7198816 -1.7171135 -0.8014171 -0.7917310 -0.5365108 -0.5304820 -0.5246544 -0.5199873 -0.4414985 -0.4213741 -0.1971260 -0.1799333 0.2549963 0.2591614 0.3213454 0.3238595 0.3294813 0.3361367 0.3615521 0.3639986 0.3790015 0.3821993 0.3943566 0.4133606 0.4458478 0.4585917 0.4844109 0.4896844 0.4955554 0.5030958 0.6248357 0.6286155 0.6585684 0.6684871 0.8090348 0.8188391 0.8318737 0.8331814 0.8467801 0.8487036 0.8547276 0.8562240 0.8610635 0.8633500 0.8681947 0.8701872 0.8770463 0.8844491 0.9004425 0.9079037 0.9347790 0.9398188 0.9618519 0.9707425 1.0411528 1.0457320 1.0653825 1.0799063 1.1203945 1.1443903 1.2091392 1.2265200 1.2318341 1.2769868 1.3394946 1.3555637 1.3633402 1.4046572 1.4914707 1.5601713 1.5775616 1.6274285 1.6618850 1.6744146 1.7280794 1.7984252 1.8200902 1.8486833 1.8644734 1.8972872 1.9464491 1.9770620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1139.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 332.839 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.029 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 5.1 K= 0.11111 0.44444 0.25000 340 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464883 -3.3458169 -3.3448079 -3.3441407 -3.3372660 -3.3371242 -1.9684362 -1.9683910 -1.9679978 -1.9679828 -1.9678990 -1.9678804 -1.9676342 -1.9676261 -1.9668000 -1.9667866 -1.7198815 -1.7171139 -0.8014227 -0.7917371 -0.5365654 -0.5303715 -0.5246054 -0.5199109 -0.4416444 -0.4215053 -0.1968196 -0.1799600 0.2525314 0.2569962 0.3228258 0.3256259 0.3301193 0.3397490 0.3614352 0.3637077 0.3755705 0.3826315 0.3948843 0.4132729 0.4456879 0.4588963 0.4843675 0.4896006 0.4956383 0.5027462 0.6252604 0.6288260 0.6595610 0.6698434 0.8097461 0.8203101 0.8313058 0.8327725 0.8468163 0.8503495 0.8541210 0.8555972 0.8610722 0.8632215 0.8679176 0.8703502 0.8763498 0.8844450 0.9009014 0.9106464 0.9338031 0.9412517 0.9626189 0.9732394 1.0340810 1.0475048 1.0593350 1.0739218 1.1160436 1.1364079 1.2032002 1.2267352 1.2316734 1.2755226 1.3407880 1.3601451 1.3825513 1.4272161 1.4977886 1.5712305 1.5849309 1.6236888 1.6520452 1.6743204 1.7173230 1.7797897 1.8214160 1.8413668 1.8478084 1.8897012 1.9446047 1.9778639 1.9978571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2541.095 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.960 334.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 433.236 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 6.2 K= 0.11111 0.44444 0.33333 341 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464884 -3.3458166 -3.3448080 -3.3441403 -3.3372658 -3.3371245 -1.9684370 -1.9683909 -1.9679955 -1.9679849 -1.9678915 -1.9678763 -1.9676389 -1.9676258 -1.9667945 -1.9667926 -1.7198813 -1.7171142 -0.8014282 -0.7917433 -0.5366174 -0.5302651 -0.5245529 -0.5198354 -0.4417906 -0.4216373 -0.1965093 -0.1799906 0.2504908 0.2546708 0.3242027 0.3266157 0.3316926 0.3435943 0.3612757 0.3633789 0.3718563 0.3831299 0.3951022 0.4132318 0.4455338 0.4591966 0.4843220 0.4895089 0.4957365 0.5023800 0.6258999 0.6289338 0.6605858 0.6709908 0.8108427 0.8218906 0.8308007 0.8322225 0.8465991 0.8520421 0.8531766 0.8553206 0.8610107 0.8628015 0.8672947 0.8702229 0.8756106 0.8845613 0.9028418 0.9127349 0.9326808 0.9414167 0.9644075 0.9759484 1.0263376 1.0445709 1.0549785 1.0723701 1.1098280 1.1293819 1.2001781 1.2226173 1.2366843 1.2744808 1.3405100 1.3634069 1.4012181 1.4458711 1.5081811 1.5865290 1.5942569 1.6203175 1.6449789 1.6730775 1.7026120 1.7552690 1.8116856 1.8311252 1.8415493 1.8938996 1.9458452 1.9743732 1.9805050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3244.141 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 944.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 465.110 Mflops Seclr4(Backtransform (CPU)) : 0.040 607.663 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 4.0 K= 0.11111 0.44444 0.41667 342 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3464881 -3.3458166 -3.3448075 -3.3441404 -3.3372657 -3.3371238 -1.9684371 -1.9683839 -1.9679877 -1.9679783 -1.9678780 -1.9678657 -1.9676358 -1.9676284 -1.9667912 -1.9667813 -1.7198811 -1.7171144 -0.8014317 -0.7917463 -0.5366534 -0.5301891 -0.5245122 -0.5197802 -0.4418968 -0.4217332 -0.1962794 -0.1800155 0.2492212 0.2528936 0.3252119 0.3268061 0.3334351 0.3468393 0.3610581 0.3631406 0.3686845 0.3835468 0.3951003 0.4132418 0.4454250 0.4594185 0.4842872 0.4894417 0.4958212 0.5021087 0.6265530 0.6289028 0.6613634 0.6716980 0.8120104 0.8230144 0.8304088 0.8319906 0.8462697 0.8525597 0.8537475 0.8554880 0.8610844 0.8626588 0.8669788 0.8701221 0.8753288 0.8848586 0.9061576 0.9125880 0.9326722 0.9404021 0.9660212 0.9783452 1.0215975 1.0365478 1.0563194 1.0718537 1.1043899 1.1251788 1.1992755 1.2197712 1.2404455 1.2737864 1.3396146 1.3658989 1.4132501 1.4581753 1.5178393 1.5978010 1.6078209 1.6199295 1.6431715 1.6701859 1.6883067 1.7329956 1.7895626 1.8270898 1.8477968 1.8998094 1.9492355 1.9654195 1.9696552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6507.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1712.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 719.110 Mflops Seclr4(Backtransform (CPU)) : 0.050 487.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.44444 0.50000 343 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3464886 -3.3458163 -3.3448076 -3.3441409 -3.3372656 -3.3371243 -1.9684332 -1.9683857 -1.9680030 -1.9679739 -1.9678813 -1.9678713 -1.9676428 -1.9676278 -1.9668081 -1.9667732 -1.7198810 -1.7171144 -0.8014327 -0.7917502 -0.5366670 -0.5301622 -0.5244972 -0.5197603 -0.4419366 -0.4217677 -0.1961946 -0.1800253 0.2488040 0.2522222 0.3256483 0.3267349 0.3341598 0.3482235 0.3609086 0.3630703 0.3673416 0.3837122 0.3950608 0.4132498 0.4453811 0.4594973 0.4842749 0.4894146 0.4958518 0.5020030 0.6268578 0.6288389 0.6616538 0.6719207 0.8125607 0.8232929 0.8299519 0.8317810 0.8461030 0.8520388 0.8543156 0.8554906 0.8610361 0.8628038 0.8667220 0.8697514 0.8752124 0.8848665 0.9091687 0.9105307 0.9333629 0.9392204 0.9666311 0.9792747 1.0202354 1.0328804 1.0570074 1.0716028 1.1022684 1.1238010 1.1991515 1.2187109 1.2418484 1.2734963 1.3391520 1.3668269 1.4172049 1.4626866 1.5213600 1.6015982 1.6111677 1.6289941 1.6401127 1.6682933 1.6814386 1.7235768 1.7798073 1.8250291 1.8522498 1.9016821 1.9517594 1.9597428 1.9664178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1691.792 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1208.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 478.245 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.962 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 3.9 K= 0.11111 0.48148 0.00000 344 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3462772 -3.3460525 -3.3445758 -3.3443525 -3.3372197 -3.3371707 -1.9684300 -1.9684001 -1.9680095 -1.9680077 -1.9679055 -1.9679011 -1.9676505 -1.9676339 -1.9668098 -1.9667977 -1.7188537 -1.7179266 -0.7992128 -0.7960022 -0.5337721 -0.5315905 -0.5240455 -0.5222241 -0.4342959 -0.4275435 -0.1907139 -0.1848104 0.2573572 0.2583012 0.3208485 0.3210008 0.3310948 0.3319849 0.3657408 0.3673106 0.3818186 0.3819581 0.3985637 0.4061497 0.4505308 0.4544785 0.4842491 0.4861890 0.4970558 0.4997314 0.6266041 0.6277766 0.6597249 0.6628588 0.8106301 0.8136230 0.8323209 0.8326510 0.8469783 0.8470649 0.8559414 0.8573520 0.8613012 0.8620371 0.8694177 0.8696820 0.8795434 0.8820476 0.9011825 0.9017439 0.9367710 0.9369855 0.9627944 0.9638909 1.0460890 1.0517928 1.0721483 1.0824271 1.1305784 1.1406056 1.2298692 1.2334964 1.2432811 1.2646558 1.3429485 1.3457745 1.3500657 1.3594526 1.5282500 1.5575035 1.5751910 1.6126107 1.6612483 1.6718929 1.7501930 1.7775640 1.8280165 1.8452721 1.8909280 1.9067003 1.9702495 1.9786044 1.9952988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3373.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1533.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 499.777 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.968 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.5 K= 0.11111 0.48148 0.08333 345 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462772 -3.3460524 -3.3445755 -3.3443524 -3.3372190 -3.3371714 -1.9684294 -1.9683995 -1.9680082 -1.9680068 -1.9679026 -1.9679004 -1.9676499 -1.9676269 -1.9668080 -1.9667974 -1.7188539 -1.7179265 -0.7992140 -0.7960040 -0.5337798 -0.5315850 -0.5240198 -0.5221968 -0.4343355 -0.4275814 -0.1906577 -0.1847842 0.2564879 0.2576402 0.3213939 0.3220044 0.3312509 0.3324981 0.3656812 0.3671671 0.3814878 0.3819895 0.3984907 0.4059978 0.4505377 0.4545326 0.4842343 0.4861650 0.4970577 0.4996994 0.6265723 0.6277710 0.6600191 0.6632409 0.8109084 0.8140150 0.8321466 0.8324961 0.8471856 0.8474859 0.8557645 0.8570282 0.8613423 0.8620912 0.8693477 0.8697922 0.8794641 0.8820319 0.9010800 0.9025589 0.9367206 0.9376079 0.9626109 0.9644271 1.0468376 1.0519099 1.0695968 1.0790787 1.1296315 1.1391401 1.2262616 1.2315960 1.2436638 1.2640611 1.3431382 1.3498095 1.3542824 1.3678916 1.5292508 1.5587271 1.5767157 1.6129962 1.6598101 1.6697906 1.7480257 1.7753698 1.8279631 1.8442577 1.8823281 1.8982316 1.9732623 1.9895146 1.9921276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for us (hamilt) : 0.2 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 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)) : 0.060 5505.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1573.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.730 279.359 Mflops Seclr4(Backtransform (CPU)) : 0.110 221.393 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 5.5 K= 0.11111 0.48148 0.16667 346 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462767 -3.3460521 -3.3445753 -3.3443519 -3.3372185 -3.3371709 -1.9684232 -1.9683958 -1.9680024 -1.9679921 -1.9678915 -1.9678787 -1.9676426 -1.9676279 -1.9668003 -1.9667912 -1.7188538 -1.7179265 -0.7992182 -0.7960081 -0.5338002 -0.5315705 -0.5239471 -0.5221233 -0.4344429 -0.4276846 -0.1905035 -0.1847130 0.2543504 0.2557859 0.3231415 0.3240249 0.3319133 0.3340472 0.3654654 0.3667271 0.3806284 0.3820272 0.3982867 0.4055929 0.4505589 0.4546785 0.4841912 0.4861081 0.4970669 0.4996060 0.6265414 0.6277791 0.6608000 0.6642196 0.8117567 0.8151629 0.8318120 0.8322197 0.8479373 0.8486311 0.8553660 0.8564533 0.8615263 0.8622126 0.8692705 0.8698161 0.8794039 0.8821900 0.9017143 0.9043240 0.9366898 0.9385574 0.9629362 0.9656392 1.0478627 1.0510824 1.0641565 1.0712321 1.1263793 1.1346289 1.2195888 1.2269843 1.2450753 1.2632848 1.3448206 1.3507918 1.3731533 1.3876452 1.5328647 1.5630890 1.5811909 1.6141034 1.6558471 1.6643766 1.7400096 1.7668003 1.8295113 1.8429583 1.8657397 1.8797872 1.9706202 1.9865261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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 4690.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1563.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 742.053 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.390 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.11111 0.48148 0.25000 347 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462771 -3.3460517 -3.3445750 -3.3443515 -3.3372181 -3.3371710 -1.9684196 -1.9683974 -1.9679954 -1.9679820 -1.9678855 -1.9678800 -1.9676387 -1.9676213 -1.9667881 -1.9667813 -1.7188538 -1.7179266 -0.7992239 -0.7960138 -0.5338272 -0.5315523 -0.5238476 -0.5220239 -0.4345902 -0.4278271 -0.1902917 -0.1846170 0.2517751 0.2532873 0.3251222 0.3260166 0.3334304 0.3366487 0.3650091 0.3659730 0.3794358 0.3820797 0.3980027 0.4050526 0.4505893 0.4548779 0.4841279 0.4860192 0.4970836 0.4994701 0.6266369 0.6277960 0.6618062 0.6653827 0.8132684 0.8168041 0.8313635 0.8317541 0.8485363 0.8498201 0.8547705 0.8556509 0.8613346 0.8619563 0.8690573 0.8697625 0.8791197 0.8821359 0.9033380 0.9068229 0.9360711 0.9388288 0.9644925 0.9676378 1.0426465 1.0485227 1.0598729 1.0659859 1.1207719 1.1279102 1.2144162 1.2226574 1.2471997 1.2630596 1.3462719 1.3526370 1.3955653 1.4105867 1.5402749 1.5719547 1.5884334 1.6157680 1.6500408 1.6576741 1.7249783 1.7507660 1.8304836 1.8366959 1.8503015 1.8685500 1.9667264 1.9805414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3283.583 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1641.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 554.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.390 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.11111 0.48148 0.33333 348 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462768 -3.3460519 -3.3445749 -3.3443515 -3.3372187 -3.3371710 -1.9684179 -1.9683942 -1.9679878 -1.9679819 -1.9678897 -1.9678857 -1.9676359 -1.9676320 -1.9667945 -1.9667872 -1.7188538 -1.7179268 -0.7992303 -0.7960201 -0.5338530 -0.5315356 -0.5237473 -0.5219256 -0.4347385 -0.4279696 -0.1900785 -0.1845226 0.2494763 0.2508698 0.3265487 0.3272941 0.3357910 0.3398133 0.3642866 0.3649501 0.3782458 0.3821440 0.3977032 0.4045377 0.4506252 0.4550764 0.4840606 0.4859303 0.4970973 0.4993264 0.6268791 0.6278329 0.6627386 0.6663750 0.8148162 0.8185332 0.8306964 0.8312932 0.8487807 0.8506263 0.8540012 0.8550357 0.8612831 0.8617461 0.8686024 0.8694108 0.8788732 0.8822161 0.9060375 0.9096922 0.9343880 0.9378559 0.9667358 0.9701886 1.0338036 1.0403369 1.0597543 1.0657512 1.1143186 1.1212816 1.2117626 1.2196858 1.2494786 1.2631919 1.3469925 1.3544437 1.4154066 1.4304578 1.5513597 1.5858517 1.5979604 1.6178689 1.6439466 1.6520799 1.7053447 1.7304655 1.8128644 1.8201284 1.8541511 1.8740868 1.9663669 1.9777094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 987 allocate HS 7.4 MB allocate Z 7.5 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) : 0.0 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 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) : 3.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1686.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1045.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 405.698 Mflops Seclr4(Backtransform (CPU)) : 0.050 482.214 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.9, HORB = 0.0, DIAG = 4.3 K= 0.11111 0.48148 0.41667 349 MATRIX SIZE 987 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3462768 -3.3460516 -3.3445743 -3.3443507 -3.3372182 -3.3371708 -1.9684088 -1.9683854 -1.9679911 -1.9679792 -1.9678686 -1.9678663 -1.9676315 -1.9676283 -1.9667896 -1.9667844 -1.7188536 -1.7179268 -0.7992330 -0.7960231 -0.5338702 -0.5315226 -0.5236726 -0.5218531 -0.4348460 -0.4280727 -0.1899213 -0.1844543 0.2479400 0.2491429 0.3273793 0.3278546 0.3380122 0.3425404 0.3634392 0.3639822 0.3774107 0.3822050 0.3974710 0.4041820 0.4506547 0.4552228 0.4840123 0.4858690 0.4971158 0.4992192 0.6271886 0.6278515 0.6633804 0.6669946 0.8165048 0.8201612 0.8302418 0.8309239 0.8487724 0.8509570 0.8542806 0.8552970 0.8614336 0.8618022 0.8682404 0.8692122 0.8787460 0.8823538 0.9095000 0.9119933 0.9328169 0.9360467 0.9688039 0.9725286 1.0274619 1.0325614 1.0608700 1.0661809 1.1093997 1.1168058 1.2108576 1.2179852 1.2512618 1.2633592 1.3471061 1.3556628 1.4285223 1.4435481 1.5622395 1.6017298 1.6074724 1.6200668 1.6414900 1.6492718 1.6855559 1.7105887 1.7928890 1.8055758 1.8647790 1.8831505 1.9681274 1.9758844 1.9847743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2695.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1243.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 507.346 Mflops Seclr4(Backtransform (CPU)) : 0.050 485.149 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.11111 0.48148 0.50000 350 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3462767 -3.3460519 -3.3445745 -3.3443510 -3.3372189 -3.3371711 -1.9684132 -1.9683903 -1.9680019 -1.9679818 -1.9678691 -1.9678681 -1.9676313 -1.9676288 -1.9668005 -1.9667885 -1.7188537 -1.7179269 -0.7992356 -0.7960250 -0.5338766 -0.5315188 -0.5236456 -0.5218269 -0.4348860 -0.4281115 -0.1898637 -0.1844295 0.2474082 0.2485157 0.3276740 0.3279730 0.3389145 0.3436477 0.3629856 0.3635987 0.3771133 0.3822268 0.3973764 0.4040574 0.4506663 0.4552758 0.4839923 0.4858435 0.4971206 0.4991767 0.6273421 0.6278272 0.6635998 0.6671898 0.8169317 0.8205857 0.8299876 0.8306732 0.8486848 0.8508579 0.8544769 0.8553381 0.8612846 0.8616127 0.8681451 0.8688560 0.8786703 0.8822499 0.9118132 0.9119056 0.9322381 0.9347929 0.9694814 0.9733904 1.0251861 1.0293850 1.0612661 1.0662689 1.1075815 1.1152801 1.2106768 1.2173725 1.2519423 1.2634138 1.3470527 1.3560771 1.4330218 1.4480914 1.5667741 1.6099995 1.6105580 1.6217032 1.6431683 1.6491764 1.6750503 1.7006831 1.7845912 1.7999804 1.8698918 1.8871264 1.9697721 1.9732107 1.9790787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.110 320.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 336.541 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 7.3 K= 0.14815 0.14815 0.00000 351 MATRIX SIZE 999 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3474425 -3.3464331 -3.3441591 -3.3431627 -3.3375496 -3.3368550 -1.9685745 -1.9684217 -1.9679533 -1.9679171 -1.9678795 -1.9678417 -1.9676911 -1.9676486 -1.9668214 -1.9668156 -1.7279165 -1.7145199 -0.7987296 -0.7355090 -0.5550265 -0.5252449 -0.5162759 -0.5121313 -0.4981352 -0.4057704 -0.2434995 -0.1710195 0.2686859 0.2779254 0.2979555 0.3034779 0.3101968 0.3335970 0.3472354 0.3584371 0.3743541 0.3933320 0.4037242 0.4054086 0.4240085 0.4906959 0.5150434 0.5159007 0.5178504 0.5298539 0.5924890 0.6724277 0.6747897 0.6985665 0.7986622 0.8239214 0.8384285 0.8392588 0.8456287 0.8505152 0.8523159 0.8552846 0.8572106 0.8659164 0.8682459 0.8702279 0.8744548 0.8806606 0.8832454 0.9057387 0.9528018 0.9661678 0.9796154 0.9929799 1.0247253 1.0288663 1.0311010 1.0419258 1.1156375 1.1323799 1.1431445 1.2212767 1.2283582 1.2619298 1.2816169 1.3062702 1.4028563 1.4094220 1.4753552 1.4846858 1.5856502 1.5874282 1.6052320 1.6727392 1.6893128 1.7341537 1.7502321 1.8121417 1.8913751 1.9312759 1.9502800 1.9535988 1.9805433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2388.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 1003.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 371.483 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 4.8 K= 0.14815 0.14815 0.08333 352 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474422 -3.3464331 -3.3441601 -3.3431629 -3.3375497 -3.3368549 -1.9685759 -1.9684200 -1.9679457 -1.9679191 -1.9678802 -1.9678577 -1.9676787 -1.9676476 -1.9668217 -1.9667966 -1.7279161 -1.7145201 -0.7987264 -0.7355076 -0.5550823 -0.5251693 -0.5162761 -0.5121859 -0.4981340 -0.4056811 -0.2435742 -0.1709976 0.2659624 0.2807366 0.2977564 0.3036525 0.3101975 0.3324850 0.3475812 0.3594372 0.3739237 0.3926996 0.4041617 0.4055954 0.4241454 0.4907686 0.5150359 0.5161699 0.5178414 0.5302773 0.5925279 0.6717577 0.6730035 0.7007365 0.7995020 0.8234060 0.8373250 0.8395651 0.8460303 0.8507444 0.8526483 0.8553404 0.8575876 0.8660998 0.8681598 0.8699054 0.8742600 0.8813893 0.8830135 0.9060176 0.9514611 0.9667591 0.9737125 0.9989151 1.0205367 1.0297416 1.0326004 1.0415586 1.1156283 1.1351257 1.1398082 1.2089779 1.2436687 1.2595462 1.2809562 1.3060763 1.3986349 1.4094655 1.4856733 1.4859813 1.5854173 1.5869975 1.6096577 1.6744258 1.6894150 1.7321264 1.7512678 1.8129067 1.8807007 1.9205322 1.9490906 1.9519666 1.9838198 1.9883998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 2.970 338.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 438.349 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 6.1 K= 0.14815 0.14815 0.16667 353 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474419 -3.3464335 -3.3441600 -3.3431618 -3.3375506 -3.3368562 -1.9685675 -1.9684141 -1.9679481 -1.9679279 -1.9679064 -1.9678627 -1.9676642 -1.9676476 -1.9668425 -1.9668124 -1.7279156 -1.7145211 -0.7987219 -0.7355057 -0.5552349 -0.5249610 -0.5162795 -0.5123406 -0.4981292 -0.4054373 -0.2437783 -0.1709382 0.2613051 0.2857756 0.2972721 0.3040558 0.3101928 0.3294643 0.3485992 0.3620139 0.3726862 0.3912837 0.4047225 0.4064037 0.4245341 0.4909522 0.5150295 0.5169569 0.5178250 0.5313820 0.5926317 0.6694966 0.6699810 0.7052594 0.8018277 0.8221389 0.8348412 0.8405785 0.8459273 0.8511095 0.8531922 0.8551977 0.8583270 0.8661169 0.8689635 0.8692351 0.8736453 0.8825032 0.8828697 0.9070297 0.9474482 0.9653089 0.9683893 1.0069849 1.0150406 1.0262672 1.0378028 1.0405896 1.1159823 1.1310285 1.1425713 1.1970110 1.2527542 1.2623896 1.2791180 1.3050531 1.3913756 1.4126504 1.4879856 1.5075775 1.5859725 1.5895000 1.6206906 1.6775609 1.6889815 1.7269104 1.7541280 1.8146763 1.8542079 1.9043819 1.9293070 1.9426409 1.9662883 1.9991773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1734.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 549.733 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.14815 0.14815 0.25000 354 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474418 -3.3464342 -3.3441601 -3.3431617 -3.3375500 -3.3368561 -1.9685731 -1.9684137 -1.9679442 -1.9679306 -1.9679095 -1.9678571 -1.9676680 -1.9676488 -1.9668401 -1.9668061 -1.7279144 -1.7145223 -0.7987114 -0.7355048 -0.5554410 -0.5246705 -0.5162855 -0.5125573 -0.4981253 -0.4051032 -0.2440573 -0.1708572 0.2568966 0.2912109 0.2967247 0.3044839 0.3101884 0.3251204 0.3502181 0.3653361 0.3707912 0.3897489 0.4049478 0.4075508 0.4250498 0.4912143 0.5150104 0.5178061 0.5181368 0.5327702 0.5927756 0.6665511 0.6676141 0.7095170 0.8051777 0.8207781 0.8314865 0.8422332 0.8457599 0.8518952 0.8539082 0.8551825 0.8589427 0.8650376 0.8688293 0.8709489 0.8732682 0.8819349 0.8839289 0.9090385 0.9418877 0.9580615 0.9707739 1.0061912 1.0180348 1.0217104 1.0389744 1.0428910 1.1168680 1.1195591 1.1534255 1.1876619 1.2423682 1.2765408 1.2779093 1.3032554 1.3869176 1.4214401 1.4903728 1.5268019 1.5898627 1.5997140 1.6369732 1.6779021 1.6879174 1.7207511 1.7583486 1.8134189 1.8221917 1.8883903 1.8945485 1.9333488 1.9644126 1.9995756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 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 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) : 1.5 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)) : 0.680 1497.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 689.075 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.9, HORB = 0.0, DIAG = 2.8 K= 0.14815 0.14815 0.33333 355 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474419 -3.3464340 -3.3441601 -3.3431617 -3.3375501 -3.3368574 -1.9685734 -1.9684112 -1.9679615 -1.9679314 -1.9679063 -1.9678584 -1.9676685 -1.9676489 -1.9668627 -1.9668195 -1.7279136 -1.7145236 -0.7987028 -0.7355028 -0.5556453 -0.5243737 -0.5162922 -0.5127830 -0.4981206 -0.4047689 -0.2443371 -0.1707766 0.2533880 0.2962537 0.2967933 0.3048135 0.3101782 0.3199440 0.3522430 0.3685089 0.3685752 0.3884320 0.4050561 0.4084463 0.4255663 0.4914688 0.5149901 0.5177878 0.5194535 0.5339474 0.5929230 0.6649890 0.6652955 0.7122488 0.8090487 0.8198490 0.8279488 0.8440107 0.8454711 0.8525828 0.8546446 0.8550390 0.8586464 0.8623194 0.8692068 0.8726910 0.8732425 0.8810339 0.8844982 0.9116817 0.9366388 0.9522652 0.9735783 1.0017424 1.0171062 1.0254409 1.0373048 1.0461191 1.1083506 1.1179429 1.1665905 1.1806506 1.2293895 1.2738936 1.2875440 1.3019896 1.3846366 1.4352838 1.4918375 1.5380734 1.5980074 1.6153618 1.6596241 1.6726054 1.6874373 1.7160768 1.7630390 1.7802241 1.8154139 1.8493788 1.8945511 1.9244278 1.9693390 1.9875424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2431.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1361.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 493.308 Mflops Seclr4(Backtransform (CPU)) : 0.060 422.520 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 3.7 K= 0.14815 0.14815 0.41667 356 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474418 -3.3464337 -3.3441606 -3.3431619 -3.3375503 -3.3368569 -1.9685786 -1.9684146 -1.9679628 -1.9679318 -1.9679150 -1.9678564 -1.9676703 -1.9676495 -1.9668646 -1.9668174 -1.7279129 -1.7145244 -0.7986962 -0.7355026 -0.5557936 -0.5241514 -0.5162970 -0.5129532 -0.4981167 -0.4045241 -0.2445423 -0.1707177 0.2511435 0.2959532 0.3024932 0.3050107 0.3101410 0.3143508 0.3542151 0.3663597 0.3709658 0.3875072 0.4051146 0.4089487 0.4259465 0.4916625 0.5149714 0.5177762 0.5205277 0.5346517 0.5930329 0.6636459 0.6645782 0.7134176 0.8126257 0.8194518 0.8245094 0.8450677 0.8459678 0.8525824 0.8551610 0.8554539 0.8583085 0.8596101 0.8701804 0.8721131 0.8756823 0.8797431 0.8845917 0.9143136 0.9328267 0.9484425 0.9758408 0.9988683 1.0135388 1.0329422 1.0360998 1.0456118 1.1003675 1.1188025 1.1762388 1.1809251 1.2150730 1.2719527 1.2915487 1.3020796 1.3835081 1.4485267 1.4923743 1.5439030 1.6085183 1.6272495 1.6632355 1.6809381 1.6971632 1.7145205 1.7472583 1.7666882 1.7930611 1.8325533 1.9029017 1.9178628 1.9700967 1.9813343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3838.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1671.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.500 394.832 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 4.3 K= 0.14815 0.14815 0.50000 357 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3474413 -3.3464339 -3.3441610 -3.3431625 -3.3375506 -3.3368571 -1.9685947 -1.9684172 -1.9679801 -1.9679461 -1.9679229 -1.9678554 -1.9676721 -1.9676466 -1.9668662 -1.9668285 -1.7279126 -1.7145249 -0.7986934 -0.7355038 -0.5558479 -0.5240692 -0.5162987 -0.5130175 -0.4981161 -0.4044351 -0.2446174 -0.1706964 0.2503712 0.2958451 0.3050728 0.3078084 0.3085920 0.3105801 0.3551423 0.3653628 0.3718613 0.3871594 0.4051336 0.4091042 0.4260781 0.4917271 0.5149611 0.5177657 0.5209475 0.5348676 0.5930721 0.6630377 0.6645816 0.7136615 0.8145040 0.8193465 0.8223539 0.8448361 0.8467173 0.8524650 0.8550682 0.8556453 0.8576452 0.8584376 0.8710298 0.8713656 0.8774042 0.8781395 0.8844869 0.9154176 0.9313130 0.9471004 0.9766804 0.9978648 1.0121042 1.0355252 1.0382815 1.0426074 1.0975541 1.1191171 1.1746985 1.1913947 1.2045534 1.2712054 1.2924586 1.3023378 1.3831546 1.4539754 1.4924449 1.5459527 1.6142953 1.6310953 1.6574456 1.6884846 1.7055761 1.7241887 1.7292968 1.7680473 1.7720508 1.8308161 1.9099958 1.9145969 1.9603495 1.9960646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2388.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1139.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.490 243.595 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 6.6 K= 0.14815 0.18519 0.00000 358 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474506 -3.3462158 -3.3443819 -3.3431596 -3.3375268 -3.3368763 -1.9685534 -1.9684209 -1.9679517 -1.9679280 -1.9678981 -1.9678557 -1.9676760 -1.9676501 -1.9668164 -1.9668113 -1.7270942 -1.7145488 -0.7999601 -0.7433021 -0.5558432 -0.5277139 -0.5176381 -0.5118669 -0.4890099 -0.4030418 -0.2399489 -0.1705479 0.2732812 0.2768383 0.3013656 0.3026889 0.3118002 0.3307881 0.3489083 0.3607114 0.3681341 0.3919157 0.4029485 0.4080429 0.4260537 0.4892379 0.5087190 0.5120009 0.5145936 0.5287565 0.5944971 0.6599328 0.6700660 0.6923714 0.8044297 0.8223597 0.8381819 0.8426480 0.8445601 0.8495160 0.8539090 0.8554062 0.8568521 0.8670930 0.8681854 0.8698517 0.8737665 0.8819033 0.8844133 0.9127384 0.9532332 0.9727592 0.9866231 0.9952076 1.0082964 1.0283525 1.0361777 1.0531842 1.1170710 1.1349663 1.1560775 1.2213076 1.2235536 1.2607997 1.2901043 1.2982843 1.3963445 1.4030874 1.4687197 1.4896275 1.5799216 1.6085448 1.6297180 1.6592536 1.7153732 1.7474065 1.7569591 1.8059191 1.9062759 1.9321671 1.9452888 1.9676122 1.9836366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.080 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1183.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 423.139 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 4.2 K= 0.14815 0.18519 0.08333 359 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474509 -3.3462161 -3.3443816 -3.3431592 -3.3375261 -3.3368766 -1.9685558 -1.9684182 -1.9679666 -1.9679168 -1.9679034 -1.9678579 -1.9676780 -1.9676504 -1.9668205 -1.9667997 -1.7270939 -1.7145490 -0.7999572 -0.7433008 -0.5559002 -0.5276328 -0.5176398 -0.5119103 -0.4890085 -0.4029854 -0.2399764 -0.1705596 0.2705915 0.2795466 0.3007149 0.3034647 0.3119015 0.3294983 0.3487939 0.3618595 0.3680569 0.3915862 0.4032261 0.4080564 0.4261158 0.4892920 0.5089826 0.5119959 0.5145962 0.5290330 0.5945415 0.6593232 0.6692951 0.6940531 0.8051325 0.8218902 0.8383230 0.8417619 0.8450187 0.8497834 0.8537618 0.8553542 0.8572777 0.8670924 0.8684026 0.8696054 0.8737609 0.8814775 0.8846377 0.9128910 0.9525558 0.9734844 0.9792564 1.0019705 1.0066101 1.0274764 1.0384716 1.0521961 1.1159160 1.1372206 1.1523502 1.2067992 1.2416895 1.2587976 1.2895225 1.2990053 1.3926809 1.4024508 1.4780224 1.4918133 1.5800040 1.6069699 1.6334419 1.6618987 1.7147218 1.7479106 1.7563554 1.8062252 1.8932024 1.9208325 1.9462955 1.9667825 1.9843251 1.9900170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2114.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.860 354.921 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 406.436 Mflops Seclr4(Backtransform (CPU)) : 0.100 252.506 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.4, HORB = 0.0, DIAG = 6.5 K= 0.14815 0.18519 0.16667 360 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474508 -3.3462164 -3.3443812 -3.3431592 -3.3375269 -3.3368777 -1.9685573 -1.9684157 -1.9679723 -1.9679237 -1.9679154 -1.9678655 -1.9676795 -1.9676472 -1.9668397 -1.9668142 -1.7270934 -1.7145499 -0.7999544 -0.7432999 -0.5560552 -0.5274129 -0.5176447 -0.5120339 -0.4890044 -0.4028306 -0.2400517 -0.1705915 0.2668219 0.2835069 0.2998370 0.3046740 0.3121633 0.3260680 0.3485456 0.3646968 0.3678984 0.3907339 0.4038687 0.4080846 0.4262772 0.4894301 0.5097165 0.5119814 0.5146243 0.5297244 0.5946648 0.6578781 0.6677513 0.6979601 0.8069577 0.8203018 0.8379044 0.8407351 0.8451880 0.8501443 0.8536468 0.8551707 0.8581394 0.8667267 0.8682075 0.8698252 0.8734120 0.8811216 0.8850139 0.9134427 0.9505261 0.9684698 0.9758440 1.0020346 1.0105917 1.0264839 1.0432369 1.0496329 1.1138550 1.1352053 1.1508437 1.1947304 1.2524765 1.2616575 1.2880616 1.3007444 1.3863314 1.4039297 1.4875694 1.5067144 1.5820596 1.6058762 1.6427666 1.6668523 1.7129259 1.7468159 1.7569797 1.8069238 1.8635041 1.9045950 1.9341525 1.9514351 1.9722049 1.9986401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2571.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1208.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 388.761 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 4.5 K= 0.14815 0.18519 0.25000 361 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474504 -3.3462163 -3.3443812 -3.3431588 -3.3375265 -3.3368775 -1.9685542 -1.9684108 -1.9679569 -1.9679212 -1.9679177 -1.9678591 -1.9676692 -1.9676423 -1.9668341 -1.9668089 -1.7270923 -1.7145510 -0.7999467 -0.7432977 -0.5562637 -0.5271094 -0.5176504 -0.5122063 -0.4889980 -0.4026185 -0.2401547 -0.1706348 0.2633554 0.2876978 0.2991373 0.3058358 0.3125054 0.3213420 0.3482630 0.3673498 0.3686122 0.3896435 0.4045332 0.4081061 0.4265042 0.4896315 0.5107448 0.5119613 0.5147337 0.5305330 0.5948436 0.6563127 0.6664957 0.7022275 0.8094667 0.8185094 0.8354729 0.8417095 0.8453658 0.8509313 0.8543098 0.8552580 0.8586897 0.8649668 0.8684607 0.8715905 0.8734664 0.8810540 0.8853789 0.9147589 0.9476968 0.9588331 0.9788818 0.9975000 1.0162320 1.0275173 1.0443004 1.0502661 1.1104705 1.1245343 1.1598047 1.1850562 1.2434287 1.2760977 1.2864624 1.3035685 1.3828055 1.4103544 1.4896369 1.5278575 1.5894303 1.6111175 1.6557059 1.6685198 1.7115728 1.7413863 1.7612249 1.8073440 1.8284416 1.8906050 1.9028936 1.9341375 1.9727894 1.9985337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2275.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.950 347.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.900 350.151 Mflops Seclr4(Backtransform (CPU)) : 0.050 508.032 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 7.0 K= 0.14815 0.18519 0.33333 362 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474504 -3.3462164 -3.3443816 -3.3431589 -3.3375266 -3.3368786 -1.9685608 -1.9684125 -1.9679705 -1.9679352 -1.9679257 -1.9678581 -1.9676746 -1.9676531 -1.9668586 -1.9668191 -1.7270916 -1.7145522 -0.7999409 -0.7432980 -0.5564710 -0.5268037 -0.5176570 -0.5123854 -0.4889926 -0.4024071 -0.2402583 -0.1706784 0.2605797 0.2920782 0.2986420 0.3067838 0.3128175 0.3160631 0.3479896 0.3673858 0.3718177 0.3885544 0.4049895 0.4081050 0.4267344 0.4898218 0.5117422 0.5119393 0.5149873 0.5311310 0.5950220 0.6550269 0.6660595 0.7055390 0.8114777 0.8174077 0.8321664 0.8427330 0.8452294 0.8515908 0.8547609 0.8548471 0.8583879 0.8618136 0.8691334 0.8723903 0.8745304 0.8804144 0.8851175 0.9164852 0.9447252 0.9509069 0.9822023 0.9938904 1.0180413 1.0321947 1.0400429 1.0543375 1.1017666 1.1189810 1.1701793 1.1790778 1.2318460 1.2818563 1.2860337 1.3077885 1.3811256 1.4222734 1.4895734 1.5412443 1.6013957 1.6261136 1.6644899 1.6713907 1.7111353 1.7338395 1.7664982 1.7922726 1.8090039 1.8545345 1.8963053 1.9220546 1.9792787 1.9854965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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)) : 0.080 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2121.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 1060.529 Mflops Seclr4(Backtransform (CPU)) : 0.040 632.522 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.14815 0.18519 0.41667 363 MATRIX SIZE 1006 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474501 -3.3462165 -3.3443814 -3.3431588 -3.3375262 -3.3368783 -1.9685608 -1.9684097 -1.9679779 -1.9679298 -1.9679163 -1.9678555 -1.9676721 -1.9676507 -1.9668551 -1.9668077 -1.7270909 -1.7145530 -0.7999354 -0.7432960 -0.5566205 -0.5265772 -0.5176615 -0.5125193 -0.4889887 -0.4022515 -0.2403344 -0.1707100 0.2587898 0.2963828 0.2983742 0.3074144 0.3109568 0.3130779 0.3477877 0.3673176 0.3742927 0.3876984 0.4052093 0.4081022 0.4269068 0.4899696 0.5119202 0.5123855 0.5153620 0.5314182 0.5951548 0.6541494 0.6663142 0.7074506 0.8120048 0.8187786 0.8289466 0.8434058 0.8454704 0.8525234 0.8547805 0.8557046 0.8578874 0.8594041 0.8700157 0.8726352 0.8767684 0.8796646 0.8845092 0.9183113 0.9426598 0.9458670 0.9852968 0.9915988 1.0181610 1.0358937 1.0394648 1.0551394 1.0925734 1.1178651 1.1703514 1.1869320 1.2191598 1.2819451 1.2869090 1.3113561 1.3802695 1.4346894 1.4885899 1.5475513 1.6146000 1.6409494 1.6594698 1.6869943 1.7154638 1.7261665 1.7619783 1.7722448 1.8066495 1.8207272 1.9039416 1.9139936 1.9666781 1.9903255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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)) : 0.100 3454.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1786.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 435.934 Mflops Seclr4(Backtransform (CPU)) : 0.050 512.072 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 3.9 K= 0.14815 0.18519 0.50000 364 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474504 -3.3462166 -3.3443817 -3.3431591 -3.3375267 -3.3368789 -1.9685691 -1.9684101 -1.9679861 -1.9679434 -1.9679288 -1.9678680 -1.9676731 -1.9676532 -1.9668607 -1.9668277 -1.7270906 -1.7145534 -0.7999339 -0.7432956 -0.5566751 -0.5264941 -0.5176632 -0.5125700 -0.4889874 -0.4021953 -0.2403623 -0.1707217 0.2581703 0.2981850 0.2989442 0.3077806 0.3080655 0.3131459 0.3477105 0.3672903 0.3752247 0.3873506 0.4052611 0.4080999 0.4269681 0.4900199 0.5119115 0.5125820 0.5155559 0.5314818 0.5952015 0.6538230 0.6665330 0.7080312 0.8118676 0.8199527 0.8272015 0.8435003 0.8450123 0.8532621 0.8541939 0.8560704 0.8572557 0.8581747 0.8702629 0.8724316 0.8784157 0.8785763 0.8838868 0.9190412 0.9420278 0.9438312 0.9866794 0.9905881 1.0180686 1.0345228 1.0437894 1.0533367 1.0890681 1.1177027 1.1689299 1.1953875 1.2104563 1.2816465 1.2872067 1.3125839 1.3799512 1.4400100 1.4879631 1.5495013 1.6227060 1.6408469 1.6608191 1.6938877 1.7169146 1.7370004 1.7382195 1.7739974 1.7984771 1.8128504 1.9093360 1.9123506 1.9558637 1.9979487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6646.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1954.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 830.836 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.2, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.22222 0.00000 365 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474300 -3.3459865 -3.3446158 -3.3431849 -3.3374985 -3.3369021 -1.9685385 -1.9684096 -1.9679575 -1.9679194 -1.9679114 -1.9678591 -1.9676650 -1.9676523 -1.9668126 -1.9668106 -1.7261433 -1.7146198 -0.8012761 -0.7516403 -0.5555376 -0.5300041 -0.5189019 -0.5119873 -0.4799893 -0.4012129 -0.2354488 -0.1701426 0.2757084 0.2765717 0.3031598 0.3055098 0.3140709 0.3274558 0.3498054 0.3577275 0.3674990 0.3913947 0.4019387 0.4112893 0.4280222 0.4859479 0.5027151 0.5083557 0.5121092 0.5268935 0.5972855 0.6476282 0.6646891 0.6874277 0.8077371 0.8239859 0.8369875 0.8430787 0.8461756 0.8479549 0.8551202 0.8551392 0.8558503 0.8679108 0.8683557 0.8703144 0.8724493 0.8823599 0.8876399 0.9178537 0.9496325 0.9776517 0.9903626 0.9921032 0.9994806 1.0300554 1.0451175 1.0667771 1.1195909 1.1343372 1.1760185 1.2179114 1.2229772 1.2566340 1.2937595 1.2969258 1.3912287 1.4001265 1.4630227 1.4957186 1.5725686 1.6228697 1.6418671 1.6606392 1.7392577 1.7569299 1.7847924 1.8056517 1.9124015 1.9314839 1.9331995 1.9737938 1.9892598 1.9916573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1713.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 536.579 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.14815 0.22222 0.08333 366 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474302 -3.3459870 -3.3446157 -3.3431847 -3.3374976 -3.3369024 -1.9685391 -1.9684093 -1.9679600 -1.9679234 -1.9679165 -1.9678508 -1.9676660 -1.9676515 -1.9668161 -1.9667994 -1.7261431 -1.7146200 -0.8012741 -0.7516408 -0.5555932 -0.5299224 -0.5189039 -0.5120203 -0.4799892 -0.4011842 -0.2354323 -0.1701836 0.2740777 0.2782013 0.3027511 0.3061130 0.3142569 0.3259779 0.3489865 0.3593035 0.3678735 0.3911080 0.4019928 0.4113364 0.4280523 0.4860091 0.5029361 0.5083497 0.5121071 0.5270112 0.5973637 0.6473324 0.6646768 0.6885303 0.8079794 0.8234821 0.8373801 0.8432157 0.8453690 0.8484111 0.8540595 0.8556015 0.8567239 0.8677382 0.8686464 0.8703759 0.8725087 0.8821564 0.8878129 0.9177371 0.9494861 0.9768729 0.9867548 0.9901020 1.0051043 1.0296891 1.0451443 1.0673274 1.1164933 1.1372229 1.1704765 1.2062103 1.2382005 1.2556175 1.2953883 1.2973196 1.3887496 1.3991062 1.4710953 1.4979147 1.5732298 1.6208572 1.6437620 1.6652487 1.7378458 1.7583753 1.7829774 1.8055542 1.8963249 1.9192547 1.9406554 1.9728560 1.9814892 1.9910409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.130 2602.757 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1353.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 543.548 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.012 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.1, HORB = 0.0, DIAG = 3.4 K= 0.14815 0.22222 0.16667 367 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474304 -3.3459871 -3.3446157 -3.3431851 -3.3374982 -3.3369034 -1.9685438 -1.9684127 -1.9679769 -1.9679294 -1.9679212 -1.9678641 -1.9676709 -1.9676525 -1.9668329 -1.9668059 -1.7261428 -1.7146208 -0.8012722 -0.7516427 -0.5557436 -0.5297001 -0.5189096 -0.5121153 -0.4799890 -0.4011061 -0.2353879 -0.1702957 0.2719972 0.2804000 0.3020559 0.3073460 0.3147364 0.3221770 0.3473879 0.3623358 0.3692600 0.3902580 0.4021037 0.4114596 0.4281287 0.4861695 0.5035477 0.5083312 0.5121060 0.5272656 0.5975773 0.6466698 0.6647157 0.6914418 0.8084704 0.8220843 0.8378713 0.8419218 0.8447258 0.8488464 0.8535141 0.8554591 0.8577955 0.8667518 0.8680337 0.8710809 0.8725806 0.8811755 0.8879607 0.9176653 0.9486341 0.9717395 0.9836521 0.9893409 1.0111458 1.0295640 1.0461790 1.0677910 1.1109850 1.1383273 1.1629470 1.1951209 1.2498919 1.2559903 1.2953407 1.3040232 1.3849004 1.3987918 1.4818717 1.5097455 1.5765077 1.6181486 1.6488159 1.6751064 1.7345371 1.7621648 1.7770724 1.8050329 1.8661380 1.9034035 1.9314409 1.9615056 1.9782839 1.9959158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1190.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 410.151 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 4.4 K= 0.14815 0.22222 0.25000 368 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474302 -3.3459868 -3.3446153 -3.3431849 -3.3374984 -3.3369033 -1.9685333 -1.9684078 -1.9679843 -1.9679317 -1.9679225 -1.9678619 -1.9676768 -1.9676439 -1.9668295 -1.9668110 -1.7261418 -1.7146218 -0.8012681 -0.7516423 -0.5559454 -0.5293959 -0.5189169 -0.5122475 -0.4799880 -0.4009980 -0.2353266 -0.1704491 0.2699406 0.2830072 0.3014135 0.3087295 0.3152349 0.3173835 0.3455933 0.3649164 0.3719714 0.3889531 0.4021495 0.4116211 0.4282396 0.4863972 0.5044125 0.5083102 0.5121582 0.5274896 0.5978775 0.6460456 0.6650168 0.6951976 0.8086218 0.8212264 0.8374341 0.8408679 0.8448782 0.8497035 0.8538787 0.8553784 0.8584804 0.8646297 0.8682494 0.8722188 0.8740605 0.8799705 0.8878309 0.9182648 0.9464464 0.9641736 0.9839119 0.9899260 1.0131458 1.0323079 1.0487007 1.0672585 1.1042751 1.1305070 1.1647763 1.1867347 1.2435305 1.2652540 1.2942916 1.3150914 1.3836716 1.4025616 1.4837971 1.5307549 1.5855601 1.6200090 1.6545916 1.6848720 1.7327527 1.7612299 1.7720258 1.8033401 1.8338399 1.8861749 1.9126512 1.9431831 1.9770000 1.9951395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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)) : 0.120 2802.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1739.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 519.448 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.756 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.3 K= 0.14815 0.22222 0.33333 369 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474297 -3.3459869 -3.3446152 -3.3431846 -3.3374983 -3.3369039 -1.9685350 -1.9684036 -1.9679703 -1.9679369 -1.9679214 -1.9678546 -1.9676697 -1.9676368 -1.9668491 -1.9668130 -1.7261410 -1.7146229 -0.8012644 -0.7516404 -0.5561440 -0.5290909 -0.5189228 -0.5123838 -0.4799872 -0.4008907 -0.2352647 -0.1706032 0.2681807 0.2860245 0.3007567 0.3099040 0.3121749 0.3161717 0.3438582 0.3667311 0.3752399 0.3874506 0.4020286 0.4117788 0.4283471 0.4866198 0.5053060 0.5082861 0.5122913 0.5275359 0.5981793 0.6456040 0.6657308 0.6986991 0.8077029 0.8217586 0.8349982 0.8408952 0.8450106 0.8509696 0.8545450 0.8551455 0.8584278 0.8620113 0.8688057 0.8725898 0.8761225 0.8793687 0.8871672 0.9194666 0.9429322 0.9584100 0.9840345 0.9928367 1.0121351 1.0376188 1.0509552 1.0665060 1.0942121 1.1232743 1.1658329 1.1868873 1.2338184 1.2703321 1.2929354 1.3245620 1.3834235 1.4129393 1.4817592 1.5461874 1.6021855 1.6302885 1.6573408 1.6930612 1.7347707 1.7449807 1.7769512 1.7965685 1.8081668 1.8590908 1.9053320 1.9268564 1.9797967 1.9815425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2235.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 1016.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.910 343.056 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.2, HORB = 0.0, DIAG = 5.1 K= 0.14815 0.22222 0.41667 370 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474298 -3.3459864 -3.3446152 -3.3431847 -3.3374979 -3.3369039 -1.9685328 -1.9684031 -1.9679836 -1.9679293 -1.9679165 -1.9678607 -1.9676712 -1.9676353 -1.9668421 -1.9668076 -1.7261403 -1.7146237 -0.8012609 -0.7516397 -0.5562876 -0.5288669 -0.5189277 -0.5124860 -0.4799860 -0.4008124 -0.2352192 -0.1707162 0.2669957 0.2890726 0.2998463 0.3079964 0.3111745 0.3165622 0.3425613 0.3679447 0.3778410 0.3861570 0.4018064 0.4118910 0.4284268 0.4867864 0.5059680 0.5082672 0.5124618 0.5274417 0.5983978 0.6453357 0.6665804 0.7011180 0.8064060 0.8231947 0.8324425 0.8405521 0.8454094 0.8522658 0.8548356 0.8557030 0.8580879 0.8597501 0.8692466 0.8733890 0.8785096 0.8787280 0.8856508 0.9204611 0.9400713 0.9552243 0.9837987 0.9965056 1.0101612 1.0437750 1.0515598 1.0668722 1.0827255 1.1202641 1.1626289 1.1959932 1.2225726 1.2728887 1.2916456 1.3297786 1.3831277 1.4254423 1.4786217 1.5531564 1.6200617 1.6422640 1.6613121 1.7006438 1.7234552 1.7413646 1.7737071 1.7843804 1.8001334 1.8340444 1.9094388 1.9181199 1.9619697 1.9833569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2424.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1183.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 388.962 Mflops Seclr4(Backtransform (CPU)) : 0.060 421.682 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 4.6 K= 0.14815 0.22222 0.50000 371 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474299 -3.3459868 -3.3446154 -3.3431850 -3.3374981 -3.3369042 -1.9685407 -1.9684072 -1.9679905 -1.9679366 -1.9679249 -1.9678596 -1.9676776 -1.9676316 -1.9668434 -1.9668153 -1.7261401 -1.7146241 -0.8012600 -0.7516413 -0.5563396 -0.5287854 -0.5189297 -0.5125240 -0.4799860 -0.4007840 -0.2352025 -0.1707577 0.2665774 0.2906735 0.2990964 0.3065755 0.3114829 0.3167113 0.3420754 0.3683946 0.3788540 0.3856074 0.4016868 0.4119312 0.4284512 0.4868468 0.5062072 0.5082567 0.5125463 0.5273743 0.5984770 0.6452386 0.6669723 0.7019656 0.8057754 0.8239942 0.8310618 0.8403676 0.8454151 0.8530568 0.8543851 0.8568252 0.8569334 0.8586475 0.8694878 0.8735221 0.8782681 0.8799743 0.8842363 0.9207018 0.9390413 0.9541447 0.9837160 0.9983455 1.0088784 1.0473385 1.0511650 1.0675897 1.0767687 1.1195363 1.1610343 1.2043457 1.2139290 1.2737407 1.2910781 1.3313262 1.3829808 1.4312146 1.4768692 1.5551214 1.6346989 1.6348756 1.6745466 1.6987379 1.7147536 1.7471690 1.7611813 1.7859678 1.7959841 1.8254955 1.9096262 1.9210823 1.9502097 1.9846542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2985.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1427.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.160 254.541 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.766 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.7, HORB = 0.0, DIAG = 6.0 K= 0.14815 0.25926 0.00000 372 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473806 -3.3457486 -3.3448592 -3.3432390 -3.3374661 -3.3369318 -1.9685144 -1.9683954 -1.9679538 -1.9679374 -1.9679188 -1.9678570 -1.9676568 -1.9676437 -1.9668059 -1.9668033 -1.7250933 -1.7147506 -0.8025577 -0.7601039 -0.5543054 -0.5317698 -0.5202070 -0.5124448 -0.4713429 -0.4005906 -0.2300236 -0.1699442 0.2742558 0.2764852 0.3060868 0.3100117 0.3175981 0.3240936 0.3504487 0.3517458 0.3708578 0.3914614 0.4007313 0.4149358 0.4298240 0.4809052 0.4983666 0.5042265 0.5101346 0.5240625 0.6003451 0.6372760 0.6594757 0.6824946 0.8087515 0.8278675 0.8356174 0.8421701 0.8459263 0.8482007 0.8531915 0.8553726 0.8571658 0.8678899 0.8688769 0.8711680 0.8717242 0.8830144 0.8913243 0.9202468 0.9446572 0.9743568 0.9793895 0.9960430 1.0061323 1.0301054 1.0547864 1.0803210 1.1264813 1.1314708 1.2006419 1.2115510 1.2274390 1.2495816 1.2922351 1.3017647 1.3883296 1.4008980 1.4584714 1.5025268 1.5709029 1.5993608 1.6576651 1.6902900 1.7539534 1.7721504 1.8155900 1.8172231 1.9070471 1.9112349 1.9333773 1.9573234 1.9935760 1.9962301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1666.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 603.318 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.25926 0.08333 373 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473812 -3.3457487 -3.3448591 -3.3432392 -3.3374655 -3.3369327 -1.9685139 -1.9683991 -1.9679789 -1.9679388 -1.9679221 -1.9678626 -1.9676597 -1.9676444 -1.9668129 -1.9668014 -1.7250933 -1.7147507 -0.8025570 -0.7601058 -0.5543575 -0.5316902 -0.5202102 -0.5124684 -0.4713470 -0.4005835 -0.2299715 -0.1700062 0.2739222 0.2769665 0.3057599 0.3103661 0.3177868 0.3224910 0.3484009 0.3547776 0.3713028 0.3910408 0.4006664 0.4150536 0.4298396 0.4809894 0.4985234 0.5042195 0.5101110 0.5240328 0.6004683 0.6372451 0.6598360 0.6832650 0.8085657 0.8272732 0.8359201 0.8422269 0.8454213 0.8480701 0.8527350 0.8555614 0.8575399 0.8673852 0.8687993 0.8712409 0.8718586 0.8824641 0.8913201 0.9198043 0.9451081 0.9746856 0.9772607 0.9946158 1.0090055 1.0307819 1.0522888 1.0822658 1.1194091 1.1373533 1.1869497 1.2124453 1.2337529 1.2510512 1.2964381 1.3018346 1.3870677 1.4000884 1.4654347 1.5036132 1.5719914 1.6012252 1.6565644 1.6938458 1.7519604 1.7739710 1.8114728 1.8173660 1.8922256 1.9047936 1.9389225 1.9566559 1.9891241 1.9975796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.050 6626.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1840.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 415.470 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 3.8 K= 0.14815 0.25926 0.16667 374 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473810 -3.3457482 -3.3448593 -3.3432390 -3.3374658 -3.3369325 -1.9685105 -1.9683990 -1.9679713 -1.9679366 -1.9679148 -1.9678556 -1.9676593 -1.9676424 -1.9668158 -1.9667936 -1.7250928 -1.7147514 -0.8025563 -0.7601066 -0.5544966 -0.5314727 -0.5202168 -0.5125343 -0.4713565 -0.4005629 -0.2298279 -0.1701760 0.2731818 0.2782204 0.3048203 0.3113124 0.3177716 0.3191593 0.3463276 0.3588703 0.3727832 0.3897777 0.4004714 0.4153667 0.4298849 0.4812316 0.4989722 0.5042016 0.5100667 0.5239146 0.6008114 0.6372295 0.6608169 0.6854525 0.8080355 0.8260937 0.8370268 0.8421428 0.8447298 0.8487083 0.8525323 0.8556462 0.8584690 0.8663867 0.8688653 0.8715629 0.8726558 0.8815376 0.8913303 0.9191978 0.9456098 0.9723548 0.9757327 0.9932471 1.0136724 1.0330052 1.0482876 1.0852407 1.1104570 1.1408724 1.1713573 1.2042555 1.2447046 1.2512019 1.3006153 1.3106701 1.3861587 1.3989554 1.4764024 1.5117684 1.5762050 1.6059516 1.6556325 1.7021016 1.7478000 1.7789009 1.8019415 1.8132355 1.8665542 1.8914544 1.9375594 1.9513537 1.9900394 1.9958999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2556.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1634.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 734.441 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.25926 0.25000 375 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473809 -3.3457481 -3.3448588 -3.3432391 -3.3374659 -3.3369329 -1.9685104 -1.9683921 -1.9679842 -1.9679452 -1.9679180 -1.9678594 -1.9676579 -1.9676350 -1.9668192 -1.9668058 -1.7250918 -1.7147524 -0.8025544 -0.7601084 -0.5546840 -0.5311764 -0.5202255 -0.5126271 -0.4713694 -0.4005352 -0.2296302 -0.1704095 0.2723083 0.2801538 0.3030969 0.3125814 0.3140002 0.3193498 0.3442309 0.3626523 0.3753895 0.3877925 0.4000862 0.4157704 0.4299399 0.4815569 0.4996106 0.5041762 0.5100384 0.5236502 0.6012773 0.6373094 0.6621873 0.6886015 0.8068106 0.8252405 0.8375224 0.8404595 0.8444843 0.8494513 0.8527937 0.8553977 0.8590800 0.8645877 0.8688264 0.8721220 0.8745812 0.8804308 0.8906441 0.9193187 0.9444187 0.9671972 0.9766718 0.9939005 1.0160160 1.0366390 1.0473020 1.0856539 1.1015904 1.1355489 1.1639779 1.1980111 1.2446332 1.2544104 1.3001624 1.3274701 1.3888655 1.3998742 1.4781045 1.5311805 1.5846547 1.6128618 1.6573446 1.7105711 1.7450219 1.7803162 1.7899599 1.8041362 1.8399830 1.8773789 1.9263454 1.9457321 1.9785372 1.9960200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2395.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 491.337 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 0.14815 0.25926 0.33333 376 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473807 -3.3457483 -3.3448586 -3.3432395 -3.3374659 -3.3369339 -1.9685095 -1.9683944 -1.9679856 -1.9679512 -1.9679230 -1.9678589 -1.9676601 -1.9676335 -1.9668375 -1.9668044 -1.7250911 -1.7147534 -0.8025530 -0.7601107 -0.5548677 -0.5308816 -0.5202346 -0.5127231 -0.4713833 -0.4005081 -0.2294306 -0.1706452 0.2714997 0.2827632 0.3001168 0.3107556 0.3140080 0.3200911 0.3421552 0.3657375 0.3785853 0.3854432 0.3994447 0.4161434 0.4299964 0.4818788 0.5002791 0.5041473 0.5100603 0.5232622 0.6017362 0.6374626 0.6636924 0.6919083 0.8049081 0.8253571 0.8365789 0.8388091 0.8447296 0.8505362 0.8536750 0.8551198 0.8591124 0.8622622 0.8690015 0.8726228 0.8761721 0.8798004 0.8894958 0.9197684 0.9417478 0.9631046 0.9777330 0.9967100 1.0152071 1.0410352 1.0505591 1.0820472 1.0922636 1.1278712 1.1595524 1.1993471 1.2372616 1.2588395 1.2994635 1.3396394 1.3918725 1.4084714 1.4743021 1.5481588 1.6006358 1.6232223 1.6609924 1.7163252 1.7459500 1.7587261 1.7877437 1.7979214 1.8170578 1.8612763 1.9195148 1.9379226 1.9708394 1.9823568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.4 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 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2248.996 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.220 314.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 343.358 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.2, HORB = 0.0, DIAG = 7.4 K= 0.14815 0.25926 0.41667 377 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473808 -3.3457480 -3.3448588 -3.3432398 -3.3374659 -3.3369338 -1.9685155 -1.9683931 -1.9680037 -1.9679522 -1.9679110 -1.9678622 -1.9676639 -1.9676349 -1.9668370 -1.9668002 -1.7250905 -1.7147541 -0.8025519 -0.7601104 -0.5550006 -0.5306655 -0.5202410 -0.5127947 -0.4713929 -0.4004882 -0.2292833 -0.1708188 0.2709313 0.2858889 0.2961841 0.3092123 0.3150861 0.3206619 0.3405414 0.3679895 0.3812938 0.3833642 0.3986925 0.4164005 0.4300453 0.4821154 0.5007921 0.5041243 0.5101161 0.5228877 0.6020691 0.6375958 0.6649271 0.6944525 0.8030109 0.8260922 0.8348072 0.8377254 0.8450703 0.8514204 0.8543985 0.8556322 0.8587956 0.8602227 0.8690290 0.8734631 0.8766376 0.8806203 0.8876768 0.9197697 0.9398626 0.9605531 0.9786931 1.0008018 1.0124000 1.0458626 1.0561985 1.0742105 1.0845271 1.1240574 1.1552890 1.2066211 1.2279242 1.2614349 1.2988145 1.3451647 1.3927666 1.4224472 1.4688514 1.5553697 1.6189067 1.6373176 1.6668282 1.7212392 1.7259435 1.7526180 1.7791397 1.7960164 1.8036093 1.8474598 1.9206326 1.9340198 1.9621918 1.9678959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 955.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.600 288.119 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 5.8 K= 0.14815 0.25926 0.50000 378 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473808 -3.3457478 -3.3448581 -3.3432393 -3.3374654 -3.3369331 -1.9685120 -1.9683887 -1.9679966 -1.9679363 -1.9678921 -1.9678548 -1.9676594 -1.9676313 -1.9668328 -1.9667951 -1.7250903 -1.7147544 -0.8025510 -0.7601086 -0.5550483 -0.5305859 -0.5202432 -0.5128208 -0.4713960 -0.4004801 -0.2292290 -0.1708825 0.2707273 0.2880814 0.2936020 0.3087943 0.3155047 0.3208785 0.3399235 0.3688976 0.3823457 0.3825136 0.3983274 0.4164952 0.4300629 0.4822055 0.5009878 0.5041194 0.5101543 0.5227306 0.6021922 0.6376461 0.6654191 0.6954126 0.8022307 0.8268306 0.8340144 0.8373817 0.8455766 0.8521110 0.8546809 0.8571964 0.8577671 0.8595283 0.8693612 0.8737032 0.8768373 0.8821995 0.8862982 0.9195387 0.9394205 0.9597820 0.9791091 1.0035894 1.0102337 1.0484169 1.0628894 1.0654719 1.0819216 1.1231250 1.1535495 1.2140601 1.2200827 1.2623154 1.2985489 1.3465978 1.3930371 1.4297051 1.4655904 1.5570997 1.6263491 1.6440236 1.6778938 1.7050237 1.7248798 1.7515780 1.7810236 1.7853158 1.8038672 1.8424869 1.9216533 1.9400131 1.9473723 1.9668893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 2.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2976.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1403.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 486.794 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.7, HNS = 2.5, HORB = 0.0, DIAG = 3.5 K= 0.14815 0.29630 0.00000 379 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473031 -3.3455040 -3.3451081 -3.3433214 -3.3374301 -3.3369657 -1.9684909 -1.9683809 -1.9679921 -1.9679537 -1.9679166 -1.9678628 -1.9676550 -1.9676324 -1.9668139 -1.9668001 -1.7239759 -1.7149587 -0.8036643 -0.7683331 -0.5523463 -0.5328402 -0.5216290 -0.5132748 -0.4631506 -0.4013088 -0.2237832 -0.1701321 0.2720711 0.2729742 0.3101624 0.3140341 0.3218682 0.3236162 0.3466619 0.3514454 0.3747247 0.3916523 0.3993737 0.4186260 0.4314342 0.4750200 0.4952006 0.4998111 0.5081804 0.5202056 0.6033498 0.6294117 0.6551569 0.6773962 0.8088899 0.8323707 0.8331657 0.8411938 0.8439151 0.8481108 0.8530324 0.8553466 0.8583379 0.8673062 0.8692697 0.8705348 0.8731632 0.8834548 0.8947807 0.9190873 0.9404869 0.9614827 0.9793060 0.9969214 1.0146443 1.0289176 1.0632450 1.0917119 1.1273599 1.1379957 1.2044922 1.2202803 1.2415514 1.2425602 1.2934505 1.3039262 1.3889535 1.4027861 1.4548386 1.5116664 1.5711465 1.5755800 1.6748862 1.7132756 1.7596885 1.7950344 1.8360025 1.8421337 1.8878293 1.8993315 1.9200959 1.9519929 1.9973661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.060 5456.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1584.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 436.492 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.347 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.7 K= 0.14815 0.29630 0.08333 380 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473032 -3.3455039 -3.3451083 -3.3433212 -3.3374295 -3.3369659 -1.9684905 -1.9683788 -1.9679778 -1.9679545 -1.9679181 -1.9678619 -1.9676537 -1.9676387 -1.9668067 -1.9667958 -1.7239757 -1.7149587 -0.8036640 -0.7683334 -0.5523930 -0.5327644 -0.5216320 -0.5132878 -0.4631599 -0.4013159 -0.2237050 -0.1702039 0.2703283 0.2748686 0.3097712 0.3142029 0.3204044 0.3238462 0.3465639 0.3528392 0.3751036 0.3909901 0.3993133 0.4188516 0.4314068 0.4751250 0.4953124 0.4998050 0.5081473 0.5200830 0.6035152 0.6295205 0.6555943 0.6780336 0.8086569 0.8308215 0.8348089 0.8413225 0.8438555 0.8483545 0.8524376 0.8554637 0.8586417 0.8672146 0.8692589 0.8704652 0.8731922 0.8830708 0.8947114 0.9187309 0.9415074 0.9622297 0.9768290 0.9988582 1.0146760 1.0297849 1.0601393 1.0937920 1.1214928 1.1422164 1.1908495 1.2282252 1.2307594 1.2522348 1.2993854 1.3043964 1.3886888 1.4026454 1.4612305 1.5107452 1.5748443 1.5772359 1.6728355 1.7155839 1.7583792 1.7971075 1.8316758 1.8392691 1.8824500 1.8902996 1.9228232 1.9571330 1.9905336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 586.438 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 3.1 K= 0.14815 0.29630 0.16667 381 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473038 -3.3455040 -3.3451085 -3.3433214 -3.3374298 -3.3369661 -1.9684919 -1.9683849 -1.9679849 -1.9679488 -1.9679154 -1.9678566 -1.9676583 -1.9676400 -1.9668110 -1.9667947 -1.7239753 -1.7149594 -0.8036651 -0.7683360 -0.5525184 -0.5325580 -0.5216416 -0.5133264 -0.4631858 -0.4013360 -0.2234905 -0.1704014 0.2685035 0.2771586 0.3080402 0.3149201 0.3177172 0.3242125 0.3458633 0.3563245 0.3763547 0.3891054 0.3990593 0.4194457 0.4313324 0.4754153 0.4956299 0.4997849 0.5080614 0.5197185 0.6039607 0.6298353 0.6567958 0.6798557 0.8075879 0.8289186 0.8361927 0.8412759 0.8436575 0.8489862 0.8516751 0.8555756 0.8592092 0.8662935 0.8692559 0.8706231 0.8735337 0.8821331 0.8942466 0.9181302 0.9430497 0.9643456 0.9722513 1.0007432 1.0162588 1.0320818 1.0540047 1.0974106 1.1118952 1.1450740 1.1730487 1.2166663 1.2397557 1.2559259 1.3030355 1.3183382 1.3896102 1.4024193 1.4735609 1.5128172 1.5809140 1.5850097 1.6688283 1.7203452 1.7559279 1.8020475 1.8207346 1.8261471 1.8707663 1.8757440 1.9265519 1.9571315 1.9844692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6666.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1724.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 716.846 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.14815 0.29630 0.25000 382 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473036 -3.3455041 -3.3451084 -3.3433216 -3.3374299 -3.3369662 -1.9684925 -1.9683900 -1.9679927 -1.9679558 -1.9679179 -1.9678581 -1.9676580 -1.9676386 -1.9668148 -1.9667975 -1.7239745 -1.7149603 -0.8036647 -0.7683389 -0.5526862 -0.5322778 -0.5216534 -0.5133810 -0.4632204 -0.4013635 -0.2231945 -0.1706742 0.2670950 0.2793738 0.3046447 0.3151799 0.3167065 0.3247155 0.3444860 0.3604317 0.3786023 0.3863116 0.3984425 0.4202134 0.4312340 0.4758123 0.4960904 0.4997557 0.5079620 0.5191629 0.6045653 0.6302704 0.6584740 0.6825155 0.8059580 0.8276345 0.8367191 0.8403318 0.8438001 0.8494631 0.8517463 0.8554904 0.8596370 0.8649676 0.8687344 0.8712646 0.8741857 0.8814879 0.8931524 0.9182098 0.9431117 0.9652251 0.9703183 1.0006334 1.0199077 1.0352753 1.0490237 1.0993540 1.1015959 1.1395727 1.1620959 1.2093794 1.2455082 1.2546482 1.3029103 1.3388806 1.3947199 1.4031247 1.4773714 1.5272192 1.5878780 1.5974931 1.6664727 1.7247714 1.7551917 1.7965621 1.8059848 1.8131683 1.8495204 1.8697866 1.9293072 1.9475729 1.9763398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.110 3048.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1676.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 732.978 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.29630 0.33333 383 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473036 -3.3455040 -3.3451084 -3.3433216 -3.3374302 -3.3369668 -1.9684903 -1.9683877 -1.9679903 -1.9679667 -1.9679171 -1.9678663 -1.9676556 -1.9676394 -1.9668271 -1.9668030 -1.7239739 -1.7149612 -0.8036660 -0.7683411 -0.5528500 -0.5319996 -0.5216651 -0.5134375 -0.4632543 -0.4013912 -0.2228950 -0.1709505 0.2661588 0.2814092 0.3006508 0.3140780 0.3181315 0.3252993 0.3427836 0.3642888 0.3813982 0.3832274 0.3973342 0.4209323 0.4311475 0.4762097 0.4965805 0.4997253 0.5078895 0.5185250 0.6051643 0.6307036 0.6602129 0.6853820 0.8039247 0.8272751 0.8363224 0.8387175 0.8439850 0.8503622 0.8527704 0.8554672 0.8597047 0.8630112 0.8685756 0.8720846 0.8748480 0.8816184 0.8918764 0.9182537 0.9421526 0.9625272 0.9729945 1.0013076 1.0220331 1.0388225 1.0479412 1.0907791 1.0977411 1.1312481 1.1560618 1.2083205 1.2483859 1.2514415 1.3026087 1.3525177 1.4030400 1.4094577 1.4728060 1.5444893 1.6009446 1.6112044 1.6673991 1.7287295 1.7525518 1.7716323 1.7886409 1.8161114 1.8312427 1.8615161 1.9306985 1.9419848 1.9662569 1.9958240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1307.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.050 262.445 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 6.0 K= 0.14815 0.29630 0.41667 384 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473032 -3.3455033 -3.3451082 -3.3433222 -3.3374298 -3.3369666 -1.9684956 -1.9683866 -1.9679947 -1.9679576 -1.9678962 -1.9678615 -1.9676583 -1.9676356 -1.9668282 -1.9667907 -1.7239734 -1.7149618 -0.8036659 -0.7683427 -0.5529682 -0.5317961 -0.5216741 -0.5134795 -0.4632790 -0.4014113 -0.2226734 -0.1711552 0.2656580 0.2830586 0.2974043 0.3134249 0.3193792 0.3258019 0.3413337 0.3674898 0.3797649 0.3846640 0.3959186 0.4214328 0.4310900 0.4765032 0.4969645 0.4996998 0.5078606 0.5180045 0.6055999 0.6310174 0.6615516 0.6876330 0.8023206 0.8275427 0.8355418 0.8370501 0.8444482 0.8508982 0.8539180 0.8562693 0.8597238 0.8614306 0.8685702 0.8731327 0.8747295 0.8831279 0.8903455 0.9175527 0.9416703 0.9603516 0.9754664 1.0034608 1.0211608 1.0419936 1.0509568 1.0803601 1.0939116 1.1274008 1.1516146 1.2107876 1.2453191 1.2521294 1.3023086 1.3577221 1.4053958 1.4264721 1.4650347 1.5525152 1.6146280 1.6313142 1.6699399 1.7291095 1.7351970 1.7563204 1.7839355 1.8064399 1.8266210 1.8523478 1.9345844 1.9440331 1.9572164 1.9793354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1646.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 504.750 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.3 K= 0.14815 0.29630 0.50000 385 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473035 -3.3455031 -3.3451079 -3.3433219 -3.3374293 -3.3369665 -1.9684937 -1.9683863 -1.9679987 -1.9679566 -1.9678801 -1.9678599 -1.9676522 -1.9676394 -1.9668254 -1.9667806 -1.7239732 -1.7149620 -0.8036659 -0.7683442 -0.5530110 -0.5317219 -0.5216774 -0.5134953 -0.4632888 -0.4014181 -0.2225918 -0.1712304 0.2655052 0.2837666 0.2960940 0.3132143 0.3198665 0.3260036 0.3407547 0.3689994 0.3782658 0.3859992 0.3951176 0.4216099 0.4310737 0.4766100 0.4971119 0.4996937 0.5078597 0.5178017 0.6057628 0.6311261 0.6620552 0.6884873 0.8016734 0.8278386 0.8353505 0.8362321 0.8446051 0.8512326 0.8544398 0.8573184 0.8597566 0.8603210 0.8685586 0.8739026 0.8743613 0.8841637 0.8894419 0.9170728 0.9417596 0.9595364 0.9763939 1.0049416 1.0199097 1.0433730 1.0537055 1.0750207 1.0919831 1.1266266 1.1498890 1.2124528 1.2431803 1.2528145 1.3021821 1.3588668 1.4061845 1.4367819 1.4590550 1.5541967 1.6188820 1.6478374 1.6705629 1.7119980 1.7435149 1.7443727 1.7893882 1.7957315 1.8270573 1.8481749 1.9399431 1.9480088 1.9505304 1.9698260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 1.6 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)) : 0.870 1145.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.690 360.254 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.8, HNS = 2.0, HORB = 0.0, DIAG = 4.7 K= 0.14815 0.33333 0.00000 386 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471986 -3.3453606 -3.3452573 -3.3434308 -3.3373915 -3.3370022 -1.9684745 -1.9683792 -1.9680048 -1.9679710 -1.9679160 -1.9678661 -1.9676577 -1.9676469 -1.9668136 -1.9668020 -1.7228239 -1.7152606 -0.8044419 -0.7760387 -0.5498548 -0.5332014 -0.5231752 -0.5145067 -0.4554000 -0.4033525 -0.2169209 -0.1709105 0.2677521 0.2689133 0.3132262 0.3154085 0.3231384 0.3323204 0.3433049 0.3532234 0.3785456 0.3916947 0.3979220 0.4213903 0.4332259 0.4690356 0.4928918 0.4954116 0.5057632 0.5154956 0.6061359 0.6239472 0.6521955 0.6722973 0.8089858 0.8299930 0.8362469 0.8400643 0.8418665 0.8469897 0.8542193 0.8551011 0.8589451 0.8669837 0.8695925 0.8696903 0.8739046 0.8836718 0.8975248 0.9145854 0.9381328 0.9526858 0.9784415 0.9929070 1.0243897 1.0297873 1.0689902 1.0993414 1.1236031 1.1522690 1.1968407 1.2282432 1.2354474 1.2713594 1.2972989 1.3025588 1.3954128 1.4022266 1.4501669 1.5267921 1.5477025 1.5842518 1.6870691 1.7208164 1.7696418 1.8224258 1.8266409 1.8598207 1.8763933 1.9005969 1.9084595 1.9542643 1.9973460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1345.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 629.556 Mflops Seclr4(Backtransform (CPU)) : 0.050 489.078 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.33333 0.08333 387 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471985 -3.3453605 -3.3452570 -3.3434305 -3.3373907 -3.3370021 -1.9684731 -1.9683781 -1.9679940 -1.9679585 -1.9679137 -1.9678613 -1.9676550 -1.9676446 -1.9668034 -1.9667923 -1.7228239 -1.7152606 -0.8044420 -0.7760392 -0.5498948 -0.5331315 -0.5231786 -0.5145097 -0.4554154 -0.4033687 -0.2168280 -0.1709800 0.2653980 0.2710352 0.3124075 0.3159482 0.3224779 0.3324808 0.3441026 0.3537019 0.3788141 0.3907262 0.3979947 0.4217418 0.4331184 0.4691461 0.4929827 0.4954066 0.5057248 0.5153467 0.6063001 0.6240813 0.6525256 0.6729030 0.8086899 0.8295407 0.8366156 0.8403663 0.8420548 0.8474092 0.8536584 0.8553843 0.8593475 0.8670791 0.8694666 0.8698458 0.8739907 0.8835858 0.8972088 0.9148273 0.9391931 0.9536362 0.9759786 0.9958912 1.0229071 1.0308877 1.0664333 1.1004114 1.1205248 1.1531943 1.1889824 1.2238862 1.2373451 1.2737712 1.3015877 1.3066024 1.3958573 1.4025183 1.4562501 1.5231578 1.5537930 1.5860150 1.6844097 1.7214119 1.7691846 1.8211501 1.8278594 1.8538596 1.8707514 1.8986898 1.9077027 1.9615388 1.9880606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1818.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 982.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 372.011 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 4.8 K= 0.14815 0.33333 0.16667 388 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471982 -3.3453604 -3.3452569 -3.3434304 -3.3373909 -3.3370024 -1.9684729 -1.9683768 -1.9679932 -1.9679696 -1.9679068 -1.9678571 -1.9676535 -1.9676324 -1.9668059 -1.9667920 -1.7228235 -1.7152611 -0.8044439 -0.7760423 -0.5500030 -0.5329428 -0.5231890 -0.5145218 -0.4554583 -0.4034139 -0.2165729 -0.1711715 0.2627531 0.2729355 0.3104604 0.3173944 0.3213071 0.3326125 0.3453133 0.3554940 0.3797146 0.3882042 0.3978946 0.4226925 0.4327943 0.4694479 0.4932346 0.4953868 0.5056239 0.5149135 0.6067504 0.6244220 0.6534576 0.6745544 0.8076643 0.8284700 0.8368995 0.8406113 0.8422925 0.8483845 0.8527235 0.8552604 0.8600936 0.8666930 0.8692285 0.8700886 0.8738044 0.8832809 0.8962821 0.9153849 0.9409463 0.9562577 0.9719547 1.0010179 1.0201417 1.0331291 1.0606545 1.1018072 1.1138490 1.1513793 1.1745860 1.2178095 1.2378253 1.2769252 1.3020236 1.3269032 1.3980567 1.4028836 1.4712702 1.5189555 1.5661457 1.5907534 1.6783408 1.7223954 1.7684201 1.8141721 1.8318828 1.8344312 1.8649058 1.8870997 1.9100047 1.9702362 1.9777557 1.9936743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 2.920 338.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 395.615 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 6.4 K= 0.14815 0.33333 0.25000 389 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471988 -3.3453605 -3.3452566 -3.3434303 -3.3373909 -3.3370026 -1.9684706 -1.9683780 -1.9679945 -1.9679662 -1.9679113 -1.9678625 -1.9676543 -1.9676334 -1.9668073 -1.9667929 -1.7228228 -1.7152619 -0.8044455 -0.7760458 -0.5501481 -0.5326864 -0.5232033 -0.5145401 -0.4555173 -0.4034754 -0.2162204 -0.1714378 0.2606054 0.2737971 0.3085028 0.3191766 0.3205204 0.3326304 0.3453969 0.3587642 0.3813433 0.3847974 0.3972298 0.4240024 0.4322886 0.4698559 0.4935999 0.4953619 0.5054905 0.5142846 0.6073796 0.6248593 0.6548082 0.6768400 0.8061667 0.8276365 0.8367021 0.8402684 0.8428384 0.8493906 0.8521541 0.8556004 0.8603819 0.8657840 0.8688227 0.8704663 0.8738728 0.8832516 0.8950702 0.9162753 0.9418758 0.9592175 0.9694465 1.0045959 1.0190492 1.0356697 1.0546446 1.0994896 1.1078510 1.1417438 1.1652863 1.2131482 1.2394624 1.2768096 1.3020257 1.3500363 1.4039947 1.4041814 1.4835761 1.5232772 1.5809768 1.5973574 1.6726625 1.7236007 1.7674996 1.7985008 1.8094679 1.8386028 1.8585046 1.8702848 1.9149235 1.9616481 1.9703183 1.9947050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2064.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 962.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 431.820 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 4.3 K= 0.14815 0.33333 0.33333 390 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471988 -3.3453603 -3.3452565 -3.3434302 -3.3373908 -3.3370032 -1.9684712 -1.9683737 -1.9679909 -1.9679787 -1.9679052 -1.9678670 -1.9676483 -1.9676327 -1.9668112 -1.9667873 -1.7228222 -1.7152626 -0.8044476 -0.7760486 -0.5502893 -0.5324328 -0.5232171 -0.5145596 -0.4555754 -0.4035373 -0.2158631 -0.1717090 0.2591297 0.2736721 0.3073290 0.3190557 0.3219142 0.3327037 0.3445128 0.3626841 0.3804086 0.3842410 0.3958395 0.4253982 0.4316630 0.4702644 0.4939944 0.4953305 0.5053675 0.5136035 0.6080245 0.6252598 0.6562629 0.6791327 0.8047906 0.8273116 0.8360177 0.8394045 0.8430868 0.8505080 0.8526359 0.8557728 0.8604322 0.8646422 0.8682193 0.8711438 0.8738060 0.8837905 0.8942004 0.9164846 0.9424629 0.9592551 0.9705211 1.0066322 1.0203615 1.0376917 1.0507677 1.0918294 1.1031019 1.1323282 1.1594695 1.2114998 1.2420543 1.2743003 1.3017925 1.3651418 1.4069204 1.4177866 1.4828187 1.5372565 1.5998608 1.6047473 1.6701580 1.7256271 1.7589730 1.7745980 1.7963167 1.8344745 1.8542163 1.8581101 1.9207615 1.9455766 1.9678920 1.9953835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 3.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 928.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.690 359.173 Mflops Seclr4(Backtransform (CPU)) : 0.070 355.716 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.6, HORB = 0.0, DIAG = 5.0 K= 0.14815 0.33333 0.41667 391 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471991 -3.3453605 -3.3452562 -3.3434306 -3.3373907 -3.3370033 -1.9684718 -1.9683836 -1.9679960 -1.9679793 -1.9678889 -1.9678667 -1.9676493 -1.9676410 -1.9668213 -1.9667890 -1.7228218 -1.7152632 -0.8044490 -0.7760521 -0.5503910 -0.5322481 -0.5232275 -0.5145747 -0.4556184 -0.4035834 -0.2155983 -0.1719108 0.2583200 0.2731206 0.3069257 0.3184472 0.3235377 0.3328566 0.3434797 0.3665272 0.3764920 0.3870759 0.3937975 0.4265679 0.4310312 0.4705618 0.4943070 0.4953027 0.5052854 0.5130677 0.6085134 0.6255300 0.6574009 0.6808164 0.8039027 0.8272475 0.8350049 0.8384670 0.8432986 0.8506565 0.8538079 0.8565717 0.8605156 0.8630199 0.8678935 0.8716467 0.8734880 0.8849664 0.8932056 0.9155752 0.9433589 0.9575308 0.9729660 1.0093176 1.0210090 1.0376951 1.0508825 1.0835918 1.0975212 1.1287724 1.1553874 1.2116403 1.2443553 1.2713874 1.3014610 1.3706275 1.4096717 1.4375803 1.4744108 1.5466999 1.6107010 1.6259465 1.6688342 1.7256042 1.7350217 1.7618080 1.7944869 1.8211010 1.8503944 1.8556538 1.9260266 1.9351474 1.9664643 1.9934410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3253.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1501.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 444.228 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.032 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 3.7 K= 0.14815 0.33333 0.50000 392 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471988 -3.3453601 -3.3452559 -3.3434302 -3.3373903 -3.3370031 -1.9684625 -1.9683810 -1.9679997 -1.9679678 -1.9678769 -1.9678566 -1.9676434 -1.9676346 -1.9668127 -1.9667794 -1.7228216 -1.7152633 -0.8044492 -0.7760510 -0.5504272 -0.5321804 -0.5232308 -0.5145800 -0.4556336 -0.4035997 -0.2155008 -0.1719852 0.2580718 0.2728359 0.3068683 0.3182073 0.3241692 0.3329462 0.3430312 0.3689055 0.3740337 0.3890778 0.3921275 0.4270774 0.4307228 0.4706720 0.4944294 0.4952931 0.5052609 0.5128672 0.6086969 0.6256249 0.6578391 0.6814348 0.8037385 0.8275282 0.8349059 0.8381205 0.8433752 0.8508354 0.8544213 0.8575141 0.8608403 0.8621511 0.8678957 0.8721458 0.8734114 0.8858741 0.8930001 0.9150312 0.9439943 0.9567369 0.9740147 1.0112302 1.0204488 1.0374201 1.0521123 1.0797275 1.0950842 1.1282178 1.1538586 1.2119773 1.2452899 1.2701046 1.3013172 1.3717891 1.4108128 1.4513538 1.4654843 1.5491261 1.6131856 1.6474265 1.6618743 1.7150799 1.7323720 1.7558376 1.7993180 1.8111303 1.8498507 1.8545180 1.9293403 1.9310000 1.9659563 1.9921214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1470.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.810 277.200 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 5.6 K= 0.14815 0.37037 0.00000 393 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470679 -3.3456121 -3.3450115 -3.3435646 -3.3373500 -3.3370413 -1.9684624 -1.9683756 -1.9680109 -1.9679817 -1.9679144 -1.9678648 -1.9676684 -1.9676575 -1.9668138 -1.9668005 -1.7216703 -1.7156697 -0.8047308 -0.7830031 -0.5470091 -0.5330189 -0.5247418 -0.5161359 -0.4480332 -0.4065967 -0.2096988 -0.1724813 0.2623794 0.2649730 0.3149929 0.3150787 0.3268395 0.3381239 0.3458694 0.3559829 0.3820305 0.3915253 0.3964888 0.4216730 0.4360573 0.4633825 0.4913951 0.4914558 0.5026874 0.5103460 0.6086550 0.6204561 0.6507517 0.6674559 0.8092006 0.8260254 0.8388306 0.8388558 0.8410766 0.8462291 0.8549225 0.8554206 0.8596167 0.8661935 0.8695089 0.8700420 0.8746281 0.8839567 0.8995238 0.9082147 0.9377616 0.9474389 0.9769668 0.9853235 1.0335025 1.0351389 1.0709894 1.1018762 1.1220922 1.1647282 1.1922002 1.2329187 1.2335684 1.2954376 1.3014196 1.3037955 1.3976721 1.4078911 1.4440388 1.5349343 1.5494284 1.5924128 1.6941570 1.7159319 1.7723106 1.7994827 1.8369724 1.8733268 1.8740067 1.8910789 1.9399340 1.9412132 1.9929209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3021.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1329.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 601.510 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.14815 0.37037 0.08333 394 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470677 -3.3456120 -3.3450114 -3.3435646 -3.3373494 -3.3370418 -1.9684619 -1.9683753 -1.9680089 -1.9679801 -1.9679118 -1.9678635 -1.9676669 -1.9676529 -1.9668098 -1.9668032 -1.7216703 -1.7156697 -0.8047315 -0.7830039 -0.5470425 -0.5329593 -0.5247444 -0.5161306 -0.4480550 -0.4066186 -0.2096022 -0.1725373 0.2603764 0.2661496 0.3134721 0.3170902 0.3264788 0.3392752 0.3457297 0.3561834 0.3821769 0.3902337 0.3967905 0.4220542 0.4359087 0.4634857 0.4913936 0.4915354 0.5026476 0.5102195 0.6087486 0.6205228 0.6509004 0.6680332 0.8089214 0.8259668 0.8378141 0.8396283 0.8415803 0.8466751 0.8547350 0.8550319 0.8599035 0.8662644 0.8692933 0.8702385 0.8744823 0.8839096 0.8986197 0.9094373 0.9384062 0.9484205 0.9747010 0.9882091 1.0318689 1.0359147 1.0693609 1.1015044 1.1200859 1.1624295 1.1894355 1.2222609 1.2394171 1.2935360 1.3028302 1.3149415 1.3970452 1.4102410 1.4490482 1.5348920 1.5521014 1.5939646 1.6910836 1.7159661 1.7713999 1.7987718 1.8396142 1.8603880 1.8744636 1.8914988 1.9310818 1.9506285 1.9829312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1159.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 401.612 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 4.4 K= 0.14815 0.37037 0.16667 395 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470681 -3.3456119 -3.3450108 -3.3435646 -3.3373497 -3.3370417 -1.9684635 -1.9683764 -1.9679986 -1.9679792 -1.9679009 -1.9678743 -1.9676590 -1.9676451 -1.9668137 -1.9667925 -1.7216700 -1.7156702 -0.8047341 -0.7830068 -0.5471327 -0.5327967 -0.5247514 -0.5161182 -0.4481147 -0.4066792 -0.2093363 -0.1726920 0.2573839 0.2667728 0.3127758 0.3195483 0.3257617 0.3415116 0.3455390 0.3569302 0.3826613 0.3872164 0.3969557 0.4231032 0.4354790 0.4637701 0.4913869 0.4917651 0.5025418 0.5098588 0.6090294 0.6206887 0.6513667 0.6695372 0.8081517 0.8258901 0.8370978 0.8395736 0.8427138 0.8478445 0.8537998 0.8549539 0.8602337 0.8664586 0.8688696 0.8700416 0.8742598 0.8839622 0.8972020 0.9117680 0.9394817 0.9512713 0.9715932 0.9930842 1.0277968 1.0378918 1.0651255 1.0997943 1.1154434 1.1535937 1.1826178 1.2167363 1.2378385 1.2921744 1.3063037 1.3374025 1.3969424 1.4141975 1.4640334 1.5344000 1.5604187 1.5980168 1.6834502 1.7160793 1.7689109 1.7969426 1.8345936 1.8470331 1.8718805 1.8887155 1.9138821 1.9654857 1.9738191 1.9930228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.1 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 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) : 2.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2235.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1341.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 545.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.1, HORB = 0.0, DIAG = 3.4 K= 0.14815 0.37037 0.25000 396 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470687 -3.3456119 -3.3450109 -3.3435641 -3.3373495 -3.3370420 -1.9684672 -1.9683831 -1.9680066 -1.9679861 -1.9679113 -1.9678676 -1.9676503 -1.9676453 -1.9668081 -1.9667932 -1.7216695 -1.7156708 -0.8047370 -0.7830125 -0.5472537 -0.5325777 -0.5247604 -0.5161032 -0.4481968 -0.4067621 -0.2089689 -0.1729082 0.2547206 0.2660323 0.3131976 0.3223624 0.3249961 0.3426858 0.3458190 0.3586839 0.3825699 0.3843814 0.3964104 0.4245887 0.4348059 0.4641482 0.4913773 0.4920940 0.5024019 0.5093399 0.6094799 0.6208649 0.6521370 0.6714201 0.8073115 0.8258669 0.8363659 0.8392918 0.8434773 0.8493257 0.8528133 0.8551162 0.8605351 0.8662520 0.8681887 0.8703181 0.8734045 0.8843858 0.8961468 0.9140809 0.9402254 0.9546393 0.9697358 0.9978067 1.0231596 1.0405190 1.0595313 1.0955293 1.1100409 1.1404094 1.1757179 1.2154756 1.2363615 1.2906653 1.3075508 1.3624130 1.3981219 1.4201879 1.4836830 1.5344886 1.5743041 1.6030548 1.6748238 1.7160493 1.7655527 1.7893006 1.8124890 1.8503492 1.8589512 1.8842667 1.9056143 1.9580180 1.9766682 1.9798651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3003.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1548.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 463.638 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 3.6 K= 0.14815 0.37037 0.33333 397 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470685 -3.3456115 -3.3450103 -3.3435641 -3.3373492 -3.3370421 -1.9684607 -1.9683750 -1.9679955 -1.9679791 -1.9678894 -1.9678727 -1.9676457 -1.9676416 -1.9668057 -1.9667825 -1.7216690 -1.7156713 -0.8047398 -0.7830147 -0.5473706 -0.5323611 -0.5247680 -0.5160885 -0.4482774 -0.4068444 -0.2085958 -0.1731298 0.2527735 0.2644972 0.3144456 0.3241990 0.3251922 0.3427072 0.3459833 0.3616493 0.3784917 0.3856954 0.3950988 0.4262179 0.4339598 0.4645271 0.4913673 0.4924500 0.5022600 0.5087864 0.6100123 0.6209959 0.6530616 0.6731062 0.8070358 0.8260948 0.8356357 0.8392408 0.8435808 0.8507154 0.8530139 0.8558239 0.8606626 0.8660758 0.8674475 0.8705576 0.8730989 0.8852511 0.8959490 0.9152117 0.9415664 0.9560140 0.9699928 1.0023135 1.0201603 1.0428214 1.0541789 1.0891927 1.1031395 1.1308132 1.1702532 1.2149219 1.2374752 1.2889670 1.3067086 1.3802080 1.4001982 1.4335906 1.4952190 1.5394188 1.5936723 1.6079398 1.6688612 1.7148574 1.7619364 1.7650192 1.8041389 1.8417388 1.8476727 1.8823028 1.9082966 1.9423189 1.9626276 1.9832640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2736.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1407.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 616.635 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.37037 0.41667 398 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470687 -3.3456109 -3.3450100 -3.3435639 -3.3373495 -3.3370423 -1.9684594 -1.9683627 -1.9680004 -1.9679883 -1.9678741 -1.9678673 -1.9676445 -1.9676408 -1.9668196 -1.9667845 -1.7216687 -1.7156717 -0.8047426 -0.7830171 -0.5474545 -0.5322046 -0.5247731 -0.5160785 -0.4483360 -0.4069044 -0.2083191 -0.1732956 0.2516481 0.2630706 0.3158220 0.3234372 0.3273644 0.3425838 0.3456512 0.3653516 0.3739771 0.3878331 0.3931722 0.4276393 0.4330999 0.4648016 0.4913593 0.4927303 0.5021615 0.5083488 0.6104461 0.6210486 0.6538321 0.6741931 0.8071597 0.8262461 0.8348818 0.8387167 0.8434797 0.8507501 0.8541689 0.8566158 0.8609279 0.8654729 0.8669623 0.8708729 0.8725103 0.8860902 0.8965056 0.9146102 0.9437192 0.9545160 0.9715910 1.0064607 1.0191202 1.0422540 1.0518072 1.0832965 1.0957796 1.1272334 1.1667215 1.2145453 1.2392573 1.2874987 1.3053374 1.3875024 1.4023081 1.4542958 1.4909453 1.5477271 1.6079646 1.6225167 1.6646195 1.7102461 1.7374519 1.7596340 1.8015934 1.8303664 1.8414913 1.8839134 1.9126243 1.9273120 1.9550615 1.9825277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2711.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1301.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 360.551 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.027 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.6, HORB = 0.0, DIAG = 4.5 K= 0.14815 0.37037 0.50000 399 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470686 -3.3456110 -3.3450098 -3.3435637 -3.3373491 -3.3370422 -1.9684536 -1.9683600 -1.9679934 -1.9679838 -1.9678728 -1.9678680 -1.9676428 -1.9676424 -1.9668206 -1.9667710 -1.7216685 -1.7156717 -0.8047431 -0.7830171 -0.5474844 -0.5321473 -0.5247748 -0.5160747 -0.4483566 -0.4069266 -0.2082171 -0.1733572 0.2512908 0.2624987 0.3164613 0.3230709 0.3281939 0.3425558 0.3454238 0.3688222 0.3702217 0.3895509 0.3915413 0.4282755 0.4326653 0.4649017 0.4913554 0.4928396 0.5021277 0.5081855 0.6106137 0.6210633 0.6541390 0.6745668 0.8073260 0.8265837 0.8345720 0.8385229 0.8435133 0.8507661 0.8546006 0.8570009 0.8611604 0.8648098 0.8671466 0.8711103 0.8723820 0.8864625 0.8970581 0.9139932 0.9453469 0.9531796 0.9723990 1.0084548 1.0189493 1.0408452 1.0519229 1.0807401 1.0927450 1.1265608 1.1655067 1.2144361 1.2400385 1.2869018 1.3047305 1.3891900 1.4031893 1.4716513 1.4793651 1.5511414 1.6097732 1.6440986 1.6549384 1.7048885 1.7278337 1.7573129 1.8023044 1.8254834 1.8389395 1.8852011 1.9157200 1.9197339 1.9528754 1.9816047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1186.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 367.908 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.062 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 4.6 K= 0.14815 0.40741 0.00000 400 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469128 -3.3458585 -3.3447689 -3.3437211 -3.3373065 -3.3370827 -1.9684507 -1.9683761 -1.9680021 -1.9679875 -1.9679080 -1.9678598 -1.9676477 -1.9676397 -1.9668058 -1.9667985 -1.7205463 -1.7161959 -0.8043765 -0.7890718 -0.5439738 -0.5327898 -0.5259403 -0.5181095 -0.4409871 -0.4108555 -0.2024197 -0.1750133 0.2579155 0.2608365 0.3147914 0.3159863 0.3304254 0.3375899 0.3558123 0.3596520 0.3849554 0.3911634 0.3954513 0.4188739 0.4398567 0.4583593 0.4884901 0.4906583 0.4991826 0.5052791 0.6108940 0.6183261 0.6506753 0.6630831 0.8096271 0.8217536 0.8377695 0.8384101 0.8430750 0.8459866 0.8547160 0.8563734 0.8605707 0.8655657 0.8702693 0.8704054 0.8761243 0.8843759 0.9004665 0.9024710 0.9389086 0.9444767 0.9747844 0.9774089 1.0387816 1.0463577 1.0695150 1.0993510 1.1238167 1.1634054 1.2025926 1.2335034 1.2376074 1.2877880 1.3127040 1.3218574 1.3901828 1.4071705 1.4562024 1.5357317 1.5729347 1.5998554 1.6964246 1.7112892 1.7276801 1.8093219 1.8192198 1.8756035 1.8785023 1.9036791 1.9294597 1.9701141 1.9855831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 4.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1519.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1078.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 475.921 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.7, HORB = 0.0, DIAG = 4.0 K= 0.14815 0.40741 0.08333 401 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469133 -3.3458587 -3.3447688 -3.3437216 -3.3373063 -3.3370834 -1.9684522 -1.9683822 -1.9680090 -1.9679950 -1.9679062 -1.9678731 -1.9676553 -1.9676478 -1.9668105 -1.9668004 -1.7205464 -1.7161959 -0.8043776 -0.7890736 -0.5440008 -0.5327479 -0.5259360 -0.5180967 -0.4410142 -0.4108814 -0.2023294 -0.1750467 0.2562187 0.2611524 0.3143487 0.3178698 0.3302041 0.3386035 0.3555997 0.3597315 0.3849921 0.3896765 0.3959290 0.4191497 0.4397466 0.4584527 0.4884819 0.4907489 0.4991363 0.5052053 0.6108584 0.6182901 0.6506805 0.6635897 0.8094368 0.8219782 0.8371226 0.8382895 0.8435769 0.8464030 0.8545875 0.8558795 0.8606112 0.8653066 0.8696184 0.8703561 0.8756992 0.8843050 0.8987081 0.9047423 0.9390708 0.9454428 0.9727572 0.9800045 1.0386900 1.0452930 1.0686737 1.0980136 1.1219139 1.1594933 1.2022984 1.2243677 1.2408795 1.2866771 1.3173138 1.3293852 1.3887809 1.4133711 1.4578908 1.5388076 1.5733704 1.6003649 1.6930845 1.7114955 1.7275909 1.8062260 1.8235528 1.8614820 1.8786785 1.9005824 1.9332029 1.9598229 1.9910956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3021.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1812.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 692.363 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.14815 0.40741 0.16667 402 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469136 -3.3458585 -3.3447684 -3.3437211 -3.3373065 -3.3370833 -1.9684492 -1.9683750 -1.9680057 -1.9679889 -1.9678997 -1.9678797 -1.9676519 -1.9676419 -1.9668112 -1.9667861 -1.7205462 -1.7161962 -0.8043809 -0.7890761 -0.5440725 -0.5326341 -0.5259212 -0.5180627 -0.4410864 -0.4109512 -0.2020808 -0.1751393 0.2531605 0.2604982 0.3152642 0.3209815 0.3297771 0.3410718 0.3550920 0.3599912 0.3850299 0.3865127 0.3963018 0.4199149 0.4394491 0.4587158 0.4884647 0.4910134 0.4990257 0.5049949 0.6108269 0.6181873 0.6507816 0.6648470 0.8092564 0.8227259 0.8364057 0.8381903 0.8447802 0.8478330 0.8544531 0.8549024 0.8607752 0.8654317 0.8692776 0.8705603 0.8750589 0.8846597 0.8973169 0.9081429 0.9392855 0.9483563 0.9709886 0.9837371 1.0363054 1.0447603 1.0662293 1.0943474 1.1170094 1.1489203 1.1977471 1.2197192 1.2382209 1.2848268 1.3233431 1.3503798 1.3874746 1.4261731 1.4651754 1.5474621 1.5747942 1.6020915 1.6844326 1.7115575 1.7277208 1.8011721 1.8284298 1.8403627 1.8707638 1.8939293 1.9211484 1.9700274 1.9821428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.130 2556.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1582.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 414.124 Mflops Seclr4(Backtransform (CPU)) : 0.380 65.658 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 4.3 K= 0.14815 0.40741 0.25000 403 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469137 -3.3458583 -3.3447684 -3.3437211 -3.3373060 -3.3370835 -1.9684491 -1.9683744 -1.9680044 -1.9679948 -1.9678919 -1.9678733 -1.9676523 -1.9676435 -1.9668066 -1.9667890 -1.7205458 -1.7161967 -0.8043847 -0.7890807 -0.5441687 -0.5324818 -0.5258990 -0.5180172 -0.4411851 -0.4110471 -0.2017370 -0.1752700 0.2501753 0.2585990 0.3175230 0.3243993 0.3293715 0.3438510 0.3545577 0.3606291 0.3819889 0.3857460 0.3959685 0.4209671 0.4390284 0.4590692 0.4884439 0.4913786 0.4988778 0.5046835 0.6108952 0.6179913 0.6510810 0.6662633 0.8094125 0.8236226 0.8356005 0.8378908 0.8456949 0.8496926 0.8537615 0.8547852 0.8609932 0.8654964 0.8685103 0.8709889 0.8738341 0.8850288 0.8971051 0.9116072 0.9392930 0.9516341 0.9703410 0.9875166 1.0310259 1.0464336 1.0620049 1.0891698 1.1102267 1.1359453 1.1904792 1.2208995 1.2349709 1.2832213 1.3252745 1.3763690 1.3876642 1.4380922 1.4808997 1.5583672 1.5789979 1.6053046 1.6736519 1.7093278 1.7290523 1.7896120 1.8170762 1.8388588 1.8487280 1.8922550 1.9112320 1.9624830 1.9832025 1.9944766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1738.644 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1011.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.460 381.899 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 4.7 K= 0.14815 0.40741 0.33333 404 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469140 -3.3458583 -3.3447680 -3.3437211 -3.3373058 -3.3370840 -1.9684458 -1.9683748 -1.9680088 -1.9679859 -1.9678901 -1.9678725 -1.9676474 -1.9676383 -1.9668000 -1.9667833 -1.7205455 -1.7161970 -0.8043886 -0.7890854 -0.5442617 -0.5323338 -0.5258741 -0.5179722 -0.4412839 -0.4111432 -0.2013881 -0.1754056 0.2478535 0.2562782 0.3202321 0.3272704 0.3293816 0.3458196 0.3542423 0.3620904 0.3773665 0.3863867 0.3950282 0.4220418 0.4385840 0.4594137 0.4884256 0.4917562 0.4987325 0.5043434 0.6111026 0.6177345 0.6515332 0.6673676 0.8101388 0.8244196 0.8350563 0.8376436 0.8458345 0.8510744 0.8535974 0.8554257 0.8610053 0.8654904 0.8678239 0.8711382 0.8727522 0.8856325 0.8980817 0.9139867 0.9401443 0.9531416 0.9706783 0.9913602 1.0267833 1.0478356 1.0565224 1.0838992 1.1017246 1.1265423 1.1850804 1.2210776 1.2349147 1.2819264 1.3243979 1.3885565 1.3977531 1.4512147 1.4977349 1.5650214 1.5927057 1.6095215 1.6648044 1.7031610 1.7308873 1.7664637 1.8109944 1.8234006 1.8409279 1.8942746 1.9086500 1.9497046 1.9610393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1116.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.960 330.676 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 5.1 K= 0.14815 0.40741 0.41667 405 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469138 -3.3458582 -3.3447677 -3.3437209 -3.3373060 -3.3370836 -1.9684403 -1.9683689 -1.9679999 -1.9679877 -1.9678726 -1.9678669 -1.9676499 -1.9676399 -1.9668108 -1.9667801 -1.7205451 -1.7161974 -0.8043920 -0.7890880 -0.5443276 -0.5322283 -0.5258532 -0.5179395 -0.4413551 -0.4112131 -0.2011292 -0.1755084 0.2464473 0.2544398 0.3225581 0.3275420 0.3311052 0.3466155 0.3541737 0.3646439 0.3727262 0.3871966 0.3938878 0.4228470 0.4382415 0.4596615 0.4884139 0.4920478 0.4986249 0.5040723 0.6113460 0.6174986 0.6519509 0.6679785 0.8111917 0.8250252 0.8345410 0.8375265 0.8456361 0.8510667 0.8542986 0.8564162 0.8612931 0.8653796 0.8671679 0.8713329 0.8720830 0.8860115 0.9001184 0.9144460 0.9425167 0.9516037 0.9716297 0.9946415 1.0256523 1.0455781 1.0536785 1.0801354 1.0936693 1.1224909 1.1820847 1.2202378 1.2363847 1.2810361 1.3228121 1.3897991 1.4084530 1.4692423 1.5028712 1.5696342 1.6075035 1.6203734 1.6589400 1.6941659 1.7255839 1.7507219 1.7940316 1.8215638 1.8379749 1.8975146 1.9110483 1.9391918 1.9416018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1044.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 407.937 Mflops Seclr4(Backtransform (CPU)) : 0.060 407.565 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 4.3 K= 0.14815 0.40741 0.50000 406 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469139 -3.3458582 -3.3447675 -3.3437208 -3.3373059 -3.3370838 -1.9684362 -1.9683608 -1.9680015 -1.9679884 -1.9678751 -1.9678683 -1.9676538 -1.9676481 -1.9668151 -1.9667764 -1.7205451 -1.7161974 -0.8043931 -0.7890880 -0.5443518 -0.5321901 -0.5258459 -0.5179278 -0.4413809 -0.4112389 -0.2010339 -0.1755472 0.2459861 0.2537434 0.3236100 0.3271884 0.3320486 0.3467616 0.3541835 0.3674252 0.3692246 0.3876300 0.3933141 0.4231478 0.4381098 0.4597521 0.4884088 0.4921569 0.4985879 0.5039667 0.6114562 0.6174005 0.6521223 0.6681635 0.8116798 0.8253987 0.8342846 0.8373068 0.8454440 0.8509413 0.8546890 0.8566357 0.8613307 0.8652225 0.8669119 0.8712503 0.8719310 0.8859547 0.9012146 0.9140405 0.9450539 0.9493064 0.9721169 0.9959924 1.0261080 1.0428872 1.0535516 1.0788105 1.0902962 1.1215294 1.1810998 1.2198265 1.2370891 1.2807170 1.3220908 1.3902950 1.4112551 1.4821740 1.4981066 1.5723245 1.6092959 1.6386120 1.6507213 1.6882660 1.7187594 1.7493948 1.7845419 1.8253187 1.8346845 1.8985378 1.9151627 1.9302176 1.9367700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 934.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.980 265.335 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.4, HORB = 0.0, DIAG = 6.2 K= 0.14815 0.44444 0.00000 407 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467360 -3.3460976 -3.3445332 -3.3438987 -3.3372626 -3.3371259 -1.9684297 -1.9683798 -1.9680044 -1.9679998 -1.9679014 -1.9678668 -1.9676473 -1.9676432 -1.9668074 -1.9667923 -1.7194801 -1.7168440 -0.8032413 -0.7941483 -0.5409058 -0.5334592 -0.5259650 -0.5203177 -0.4342228 -0.4159231 -0.1953991 -0.1786083 0.2550072 0.2572235 0.3149861 0.3161655 0.3331883 0.3368547 0.3637591 0.3643993 0.3871554 0.3906095 0.3959798 0.4135132 0.4437500 0.4541227 0.4870549 0.4902733 0.4961206 0.5008078 0.6128314 0.6169282 0.6516913 0.6592834 0.8103848 0.8175677 0.8369522 0.8376212 0.8447927 0.8458195 0.8548322 0.8568671 0.8612521 0.8641824 0.8703255 0.8706313 0.8779447 0.8843836 0.8988499 0.9000732 0.9403110 0.9427596 0.9716502 0.9722192 1.0445956 1.0557532 1.0676154 1.0929144 1.1284454 1.1539807 1.2221481 1.2357567 1.2398052 1.2759459 1.3235752 1.3360060 1.3816581 1.3898793 1.4912065 1.5489041 1.5728717 1.6237968 1.6742151 1.6934399 1.7153982 1.7871920 1.8213311 1.8614324 1.8836506 1.9104631 1.9521179 1.9793128 1.9794390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 0.940 1060.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 494.177 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.14815 0.44444 0.08333 408 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467367 -3.3460976 -3.3445333 -3.3438984 -3.3372618 -3.3371269 -1.9684287 -1.9683802 -1.9680130 -1.9680007 -1.9679024 -1.9678760 -1.9676456 -1.9676445 -1.9668027 -1.9667970 -1.7194802 -1.7168439 -0.8032424 -0.7941502 -0.5409255 -0.5334425 -0.5259453 -0.5202978 -0.4342522 -0.4159515 -0.1953240 -0.1786134 0.2535800 0.2568836 0.3153972 0.3179476 0.3330989 0.3375039 0.3637174 0.3643105 0.3871122 0.3894404 0.3962411 0.4136138 0.4437047 0.4542086 0.4870517 0.4903592 0.4960852 0.5007873 0.6126704 0.6167914 0.6516628 0.6596672 0.8105089 0.8181841 0.8365266 0.8374280 0.8452809 0.8465223 0.8546000 0.8563795 0.8613063 0.8639877 0.8700269 0.8705796 0.8776751 0.8842606 0.8980051 0.9018906 0.9402212 0.9438497 0.9706295 0.9738833 1.0448165 1.0547654 1.0668071 1.0911523 1.1262214 1.1505105 1.2216720 1.2289292 1.2406808 1.2749752 1.3289467 1.3428502 1.3792738 1.3979586 1.4922966 1.5516656 1.5746781 1.6229102 1.6738915 1.6916543 1.7150459 1.7865543 1.8214139 1.8599590 1.8703914 1.9061212 1.9500247 1.9716894 1.9992811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2114.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 890.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.730 236.201 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.962 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.6, HORB = 0.0, DIAG = 7.1 K= 0.14815 0.44444 0.16667 409 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467369 -3.3460976 -3.3445335 -3.3438991 -3.3372621 -3.3371271 -1.9684355 -1.9683849 -1.9680155 -1.9680053 -1.9679061 -1.9678859 -1.9676578 -1.9676486 -1.9668148 -1.9667892 -1.7194802 -1.7168441 -0.8032462 -0.7941547 -0.5409794 -0.5333987 -0.5258905 -0.5202452 -0.4343325 -0.4160288 -0.1951174 -0.1786284 0.2506201 0.2552501 0.3176400 0.3214774 0.3329929 0.3392193 0.3636051 0.3641028 0.3865444 0.3870325 0.3964528 0.4139091 0.4435849 0.4544475 0.4870354 0.4906044 0.4959865 0.5007267 0.6122947 0.6164089 0.6516520 0.6605586 0.8109046 0.8194604 0.8358491 0.8369130 0.8464472 0.8479363 0.8540418 0.8552217 0.8612288 0.8639337 0.8693877 0.8705486 0.8767925 0.8840629 0.8977480 0.9048064 0.9401151 0.9462430 0.9702392 0.9761914 1.0439669 1.0525847 1.0649332 1.0865244 1.1201934 1.1411192 1.2138359 1.2281728 1.2369323 1.2731504 1.3360693 1.3617849 1.3785816 1.4152564 1.4963702 1.5598208 1.5800519 1.6204328 1.6715888 1.6881054 1.7132578 1.7825931 1.8220837 1.8470025 1.8565457 1.8875018 1.9416606 1.9811859 1.9982382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1949.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1129.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 423.434 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.277 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 4.2 K= 0.14815 0.44444 0.25000 410 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467369 -3.3460973 -3.3445329 -3.3438990 -3.3372614 -3.3371267 -1.9684335 -1.9683833 -1.9680068 -1.9679877 -1.9678860 -1.9678817 -1.9676542 -1.9676446 -1.9667982 -1.9667832 -1.7194800 -1.7168444 -0.8032501 -0.7941592 -0.5410499 -0.5333401 -0.5258126 -0.5201732 -0.4344413 -0.4161334 -0.1948319 -0.1786516 0.2474619 0.2526201 0.3211296 0.3254179 0.3330634 0.3415726 0.3634744 0.3639736 0.3827898 0.3868412 0.3962145 0.4143475 0.4434316 0.4547723 0.4870261 0.4909414 0.4958698 0.5006321 0.6119242 0.6158727 0.6517626 0.6614880 0.8120134 0.8210831 0.8352073 0.8366215 0.8478858 0.8500023 0.8541757 0.8542736 0.8613612 0.8640175 0.8690813 0.8707292 0.8761541 0.8842523 0.8987970 0.9085325 0.9399606 0.9488809 0.9708703 0.9790703 1.0393294 1.0520823 1.0620047 1.0811967 1.1117873 1.1294312 1.2057028 1.2301534 1.2331937 1.2716845 1.3386364 1.3738125 1.3923582 1.4356273 1.5052415 1.5730042 1.5887896 1.6170511 1.6654452 1.6862569 1.7084303 1.7713057 1.8231322 1.8293669 1.8401481 1.8758413 1.9354025 1.9734514 1.9995307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.5 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)) : 0.550 1818.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 860.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.44444 0.33333 411 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467371 -3.3460976 -3.3445328 -3.3438990 -3.3372615 -3.3371273 -1.9684320 -1.9683852 -1.9680149 -1.9679961 -1.9678883 -1.9678704 -1.9676582 -1.9676482 -1.9668033 -1.9667950 -1.7194798 -1.7168448 -0.8032547 -0.7941649 -0.5411189 -0.5332855 -0.5257332 -0.5201023 -0.4345506 -0.4162385 -0.1945430 -0.1786785 0.2448534 0.2498992 0.3246036 0.3287025 0.3336327 0.3439317 0.3633682 0.3642515 0.3786099 0.3866496 0.3956314 0.4148091 0.4432800 0.4550858 0.4870138 0.4912740 0.4957633 0.5005093 0.6117009 0.6152915 0.6519576 0.6621177 0.8136073 0.8224604 0.8344525 0.8361386 0.8483061 0.8515716 0.8536230 0.8543360 0.8614459 0.8637544 0.8683604 0.8704065 0.8753931 0.8842671 0.9009817 0.9119703 0.9398832 0.9497413 0.9719311 0.9823527 1.0340250 1.0503362 1.0585680 1.0771541 1.1024916 1.1201483 1.2006236 1.2272979 1.2352083 1.2706380 1.3382922 1.3750673 1.4147473 1.4538479 1.5184032 1.5897510 1.5999536 1.6140747 1.6581166 1.6851336 1.6997223 1.7530760 1.8074947 1.8170527 1.8333861 1.8769312 1.9330463 1.9629282 1.9754670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 1.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1470.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 628.437 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.2, HORB = 0.0, DIAG = 3.0 K= 0.14815 0.44444 0.41667 412 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467369 -3.3460977 -3.3445324 -3.3438990 -3.3372616 -3.3371266 -1.9684283 -1.9683786 -1.9680011 -1.9679905 -1.9678744 -1.9678701 -1.9676591 -1.9676455 -1.9668038 -1.9667803 -1.7194796 -1.7168449 -0.8032579 -0.7941676 -0.5411673 -0.5332468 -0.5256734 -0.5200506 -0.4346298 -0.4163153 -0.1943290 -0.1787006 0.2431979 0.2478981 0.3271848 0.3300299 0.3351194 0.3455990 0.3633106 0.3652006 0.3747527 0.3864870 0.3950528 0.4151654 0.4431770 0.4553137 0.4870091 0.4915213 0.4956948 0.5004110 0.6116463 0.6148303 0.6521466 0.6624150 0.8152190 0.8235338 0.8339401 0.8360946 0.8483486 0.8516728 0.8542981 0.8553357 0.8616269 0.8637228 0.8679679 0.8703312 0.8751080 0.8843972 0.9040077 0.9139099 0.9412375 0.9481785 0.9728680 0.9851833 1.0317309 1.0450481 1.0574238 1.0747521 1.0949681 1.1153846 1.1980514 1.2250104 1.2372579 1.2700312 1.3371456 1.3756033 1.4288845 1.4685270 1.5293655 1.6024275 1.6127494 1.6169120 1.6535000 1.6793915 1.6909258 1.7366076 1.7836776 1.8093318 1.8400289 1.8816132 1.9333227 1.9502241 1.9590031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 2994.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 437.674 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 0.14815 0.44444 0.50000 413 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467366 -3.3460979 -3.3445324 -3.3438989 -3.3372613 -3.3371268 -1.9684287 -1.9683793 -1.9680092 -1.9679798 -1.9678831 -1.9678681 -1.9676618 -1.9676443 -1.9668154 -1.9667778 -1.7194795 -1.7168449 -0.8032597 -0.7941683 -0.5411855 -0.5332334 -0.5256512 -0.5200318 -0.4346588 -0.4163434 -0.1942500 -0.1787092 0.2426385 0.2471634 0.3282893 0.3300407 0.3360129 0.3461738 0.3632948 0.3660234 0.3728488 0.3864212 0.3948102 0.4152936 0.4431378 0.4553945 0.4870068 0.4916081 0.4956715 0.5003686 0.6116518 0.6146481 0.6522221 0.6624902 0.8158031 0.8239913 0.8336397 0.8359720 0.8481681 0.8513792 0.8546877 0.8557216 0.8616925 0.8636487 0.8676934 0.8701031 0.8748467 0.8845169 0.9054798 0.9142103 0.9434236 0.9457524 0.9731726 0.9863070 1.0317883 1.0418692 1.0571933 1.0738500 1.0920933 1.1140484 1.1972428 1.2242387 1.2380005 1.2698110 1.3365897 1.3757935 1.4331903 1.4749777 1.5327712 1.6065350 1.6123822 1.6313240 1.6498933 1.6721791 1.6878766 1.7309845 1.7730858 1.8064767 1.8440627 1.8836401 1.9332946 1.9440045 1.9537123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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 5605.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1215.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 558.245 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.974 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 3.4 K= 0.14815 0.48148 0.00000 414 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465400 -3.3463261 -3.3443083 -3.3440954 -3.3372174 -3.3371710 -1.9684154 -1.9683904 -1.9680146 -1.9680117 -1.9679032 -1.9678884 -1.9676570 -1.9676516 -1.9668111 -1.9667962 -1.7184960 -1.7176132 -0.8012091 -0.7981935 -0.5379654 -0.5353580 -0.5246270 -0.5225832 -0.4277442 -0.4216067 -0.1889348 -0.1832780 0.2539563 0.2547751 0.3154135 0.3158827 0.3350262 0.3361315 0.3672694 0.3682900 0.3886904 0.3898090 0.3998491 0.4065610 0.4472738 0.4505663 0.4873910 0.4890225 0.4954191 0.4973485 0.6144326 0.6157497 0.6535490 0.6561007 0.8118619 0.8142788 0.8365028 0.8367579 0.8455161 0.8458282 0.8552398 0.8564954 0.8618401 0.8627398 0.8700551 0.8704502 0.8801261 0.8824147 0.8980801 0.8989988 0.9411417 0.9417039 0.9693087 0.9699638 1.0504639 1.0556467 1.0738093 1.0839118 1.1353097 1.1440223 1.2377614 1.2398103 1.2430727 1.2609766 1.3352143 1.3417140 1.3745952 1.3755003 1.5279574 1.5553464 1.5756941 1.6176053 1.6606149 1.6826055 1.7280043 1.7529738 1.8323158 1.8450607 1.8952715 1.9057395 1.9775604 1.9799790 1.9835631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3048.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1416.918 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 558.896 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.152 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.3 K= 0.14815 0.48148 0.08333 415 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465396 -3.3463261 -3.3443083 -3.3440954 -3.3372167 -3.3371715 -1.9684182 -1.9683935 -1.9680129 -1.9680037 -1.9679029 -1.9678819 -1.9676574 -1.9676534 -1.9668030 -1.9668023 -1.7184962 -1.7176130 -0.8012102 -0.7981949 -0.5379773 -0.5353594 -0.5246008 -0.5225578 -0.4277741 -0.4216361 -0.1888822 -0.1832531 0.2528063 0.2539672 0.3164803 0.3174083 0.3351148 0.3364609 0.3671723 0.3681851 0.3885242 0.3893127 0.3997367 0.4064765 0.4472925 0.4506310 0.4873965 0.4890576 0.4954252 0.4973658 0.6142089 0.6155338 0.6536040 0.6563138 0.8122167 0.8147800 0.8362861 0.8366067 0.8461319 0.8465066 0.8550562 0.8561994 0.8619339 0.8626677 0.8701030 0.8702855 0.8798751 0.8824679 0.8983051 0.8998491 0.9413873 0.9424935 0.9693783 0.9704412 1.0507178 1.0557098 1.0720301 1.0819732 1.1327248 1.1410280 1.2336169 1.2381623 1.2421890 1.2600846 1.3403261 1.3478871 1.3745565 1.3825817 1.5296044 1.5571550 1.5775361 1.6181247 1.6596786 1.6811418 1.7272028 1.7521214 1.8314831 1.8439486 1.8827745 1.8959424 1.9752994 1.9850657 1.9924404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2409.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1100.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 417.770 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.410 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 4.3 K= 0.14815 0.48148 0.16667 416 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465401 -3.3463258 -3.3443079 -3.3440953 -3.3372168 -3.3371716 -1.9684192 -1.9683926 -1.9680164 -1.9680097 -1.9678928 -1.9678838 -1.9676572 -1.9676530 -1.9668125 -1.9667995 -1.7184962 -1.7176131 -0.8012139 -0.7981983 -0.5380098 -0.5353637 -0.5245284 -0.5224904 -0.4278567 -0.4217171 -0.1887380 -0.1831857 0.2500877 0.2516676 0.3196291 0.3209863 0.3354489 0.3374038 0.3668704 0.3678878 0.3878990 0.3880333 0.3994170 0.4062779 0.4473430 0.4508086 0.4874091 0.4891529 0.4954473 0.4974034 0.6136394 0.6149734 0.6537517 0.6568020 0.8132681 0.8161899 0.8357837 0.8361843 0.8475653 0.8481699 0.8544442 0.8551858 0.8617622 0.8626765 0.8696914 0.8701312 0.8794283 0.8822550 0.8993045 0.9018634 0.9420019 0.9441616 0.9701110 0.9717551 1.0504967 1.0551217 1.0679829 1.0771715 1.1256234 1.1328819 1.2253384 1.2327095 1.2427104 1.2588505 1.3471177 1.3579005 1.3847212 1.3992492 1.5347741 1.5629359 1.5829901 1.6196484 1.6571820 1.6771734 1.7234343 1.7478660 1.8300666 1.8406767 1.8607276 1.8738504 1.9644172 1.9813089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2077.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 820.579 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.276 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.14815 0.48148 0.25000 417 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465400 -3.3463257 -3.3443074 -3.3440951 -3.3372164 -3.3371713 -1.9684129 -1.9683909 -1.9680067 -1.9679994 -1.9678827 -1.9678817 -1.9676543 -1.9676511 -1.9667927 -1.9667869 -1.7184961 -1.7176132 -0.8012175 -0.7982028 -0.5380523 -0.5353693 -0.5244284 -0.5223982 -0.4279686 -0.4218275 -0.1885397 -0.1830943 0.2469022 0.2486369 0.3237788 0.3252443 0.3361616 0.3389441 0.3663828 0.3674276 0.3858261 0.3872451 0.3989640 0.4060698 0.4474180 0.4510505 0.4874282 0.4892805 0.4954934 0.4974508 0.6129588 0.6142381 0.6539453 0.6572932 0.8150589 0.8181074 0.8352453 0.8357097 0.8495414 0.8502279 0.8538326 0.8542950 0.8619385 0.8626692 0.8693986 0.8700677 0.8792362 0.8821894 0.9015409 0.9050174 0.9422799 0.9455963 0.9717366 0.9739980 1.0469931 1.0526041 1.0648992 1.0725872 1.1160089 1.1223024 1.2184424 1.2273904 1.2439454 1.2582192 1.3497659 1.3612732 1.4070478 1.4219060 1.5439675 1.5732801 1.5919216 1.6219878 1.6538322 1.6718802 1.7141132 1.7375463 1.8264502 1.8305897 1.8425687 1.8580323 1.9573304 1.9726704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 2.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2495.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1622.070 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 512.908 Mflops Seclr4(Backtransform (CPU)) : 0.040 607.663 Mflops TIME HAMILT (CPU) = 1.7, HNS = 3.0, HORB = 0.0, DIAG = 3.3 K= 0.14815 0.48148 0.33333 418 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465395 -3.3463257 -3.3443069 -3.3440947 -3.3372162 -3.3371707 -1.9684103 -1.9683851 -1.9679950 -1.9679879 -1.9678712 -1.9678655 -1.9676516 -1.9676457 -1.9667935 -1.9667852 -1.7184961 -1.7176133 -0.8012222 -0.7982073 -0.5380936 -0.5353754 -0.5243279 -0.5223065 -0.4280814 -0.4219381 -0.1883398 -0.1830041 0.2441056 0.2457833 0.3275002 0.3288463 0.3374683 0.3409617 0.3658128 0.3668141 0.3835461 0.3863028 0.3984980 0.4059225 0.4474994 0.4512907 0.4874465 0.4893985 0.4955530 0.4974913 0.6123870 0.6135342 0.6541116 0.6576087 0.8170563 0.8200726 0.8348712 0.8353256 0.8509590 0.8524265 0.8530444 0.8536736 0.8620952 0.8628372 0.8690034 0.8697352 0.8791254 0.8823900 0.9048283 0.9088159 0.9420553 0.9457459 0.9737481 0.9767676 1.0411962 1.0472857 1.0636053 1.0701720 1.1065779 1.1129920 1.2141386 1.2236914 1.2451640 1.2579813 1.3499005 1.3618578 1.4298669 1.4433979 1.5567244 1.5880371 1.6034160 1.6248678 1.6507392 1.6666781 1.6985445 1.7220817 1.8063353 1.8107633 1.8439575 1.8597043 1.9543602 1.9664867 1.9933188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 2004.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 492.285 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.14815 0.48148 0.41667 419 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3465399 -3.3463258 -3.3443068 -3.3440949 -3.3372163 -3.3371712 -1.9684114 -1.9683802 -1.9680001 -1.9679923 -1.9678753 -1.9678726 -1.9676582 -1.9676402 -1.9667995 -1.9667861 -1.7184960 -1.7176134 -0.8012254 -0.7982120 -0.5381243 -0.5353802 -0.5242553 -0.5222402 -0.4281640 -0.4220193 -0.1881930 -0.1829393 0.2422429 0.2437915 0.3298901 0.3308093 0.3391989 0.3428806 0.3653999 0.3660993 0.3817250 0.3854995 0.3981543 0.4058442 0.4475561 0.4514604 0.4874546 0.4894724 0.4956052 0.4975104 0.6120353 0.6130238 0.6542068 0.6577389 0.8187469 0.8215854 0.8341101 0.8349717 0.8508120 0.8519583 0.8539757 0.8542196 0.8621242 0.8627414 0.8685389 0.8692778 0.8787092 0.8821104 0.9083266 0.9118569 0.9417262 0.9444298 0.9751953 0.9790177 1.0371238 1.0417772 1.0626734 1.0686074 1.0999926 1.1073468 1.2119050 1.2215629 1.2459961 1.2578842 1.3492535 1.3617707 1.4454685 1.4586188 1.5693983 1.6046766 1.6145171 1.6275874 1.6500982 1.6629931 1.6793943 1.7068492 1.7852034 1.7940438 1.8522314 1.8665586 1.9525166 1.9586272 1.9755211 1.9953172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2366.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 310.386 Mflops Seclr4(Backtransform (CPU)) : 0.190 131.053 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 5.4 K= 0.14815 0.48148 0.50000 420 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3465401 -3.3463263 -3.3443069 -3.3440949 -3.3372172 -3.3371715 -1.9684138 -1.9683855 -1.9680117 -1.9679932 -1.9678857 -1.9678744 -1.9676537 -1.9676395 -1.9668082 -1.9667884 -1.7184961 -1.7176136 -0.8012285 -0.7982137 -0.5381354 -0.5353829 -0.5242290 -0.5222162 -0.4281950 -0.4220498 -0.1881391 -0.1829158 0.2415960 0.2430793 0.3307433 0.3312785 0.3400700 0.3436971 0.3653626 0.3656353 0.3810215 0.3851748 0.3980267 0.4058250 0.4475775 0.4515221 0.4874590 0.4894966 0.4956242 0.4975168 0.6119212 0.6128318 0.6542295 0.6577589 0.8192296 0.8219535 0.8338770 0.8348045 0.8505900 0.8515651 0.8544732 0.8546646 0.8619904 0.8625373 0.8682943 0.8691072 0.8785408 0.8819131 0.9099059 0.9129793 0.9421397 0.9430264 0.9755837 0.9797435 1.0359954 1.0392745 1.0621435 1.0678520 1.0977355 1.1055946 1.2112039 1.2208775 1.2462982 1.2578548 1.3489148 1.3616720 1.4507905 1.4642219 1.5749726 1.6134871 1.6190845 1.6295036 1.6531473 1.6613150 1.6667609 1.6999369 1.7763398 1.7875114 1.8567166 1.8700579 1.9504346 1.9537394 1.9710501 1.9896000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 1.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1065.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 365.019 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.468 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 4.7 K= 0.18519 0.18519 0.00000 421 MATRIX SIZE 997 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3474910 -3.3459802 -3.3446214 -3.3431238 -3.3375041 -3.3368961 -1.9685289 -1.9684133 -1.9679607 -1.9679284 -1.9679086 -1.9678380 -1.9676885 -1.9676409 -1.9668127 -1.9668065 -1.7262984 -1.7145502 -0.8012654 -0.7502318 -0.5575238 -0.5296499 -0.5194221 -0.5115377 -0.4799814 -0.4003337 -0.2363244 -0.1700218 0.2751878 0.2776484 0.2998669 0.3046407 0.3137394 0.3271771 0.3517067 0.3628379 0.3637668 0.3912080 0.4036039 0.4104737 0.4281986 0.4878845 0.5022285 0.5094731 0.5117135 0.5270895 0.5946263 0.6499160 0.6641644 0.6840823 0.8110866 0.8200052 0.8376435 0.8434782 0.8455425 0.8502260 0.8544115 0.8555084 0.8592565 0.8669681 0.8688255 0.8696002 0.8738475 0.8825100 0.8833032 0.9179042 0.9511029 0.9793583 0.9972480 0.9983716 1.0074702 1.0302819 1.0313330 1.0596318 1.1212484 1.1417087 1.1616434 1.2161402 1.2216738 1.2638864 1.2918403 1.3024954 1.3831016 1.3986857 1.4647824 1.4922217 1.5985550 1.6286870 1.6331902 1.6659129 1.7377962 1.7499932 1.7514052 1.7958085 1.9217122 1.9281328 1.9464819 1.9710302 1.9892696 1.9926451 1.9954956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2794.478 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1457.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 378.912 Mflops Seclr4(Backtransform (CPU)) : 0.030 836.670 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.4 K= 0.18519 0.18519 0.08333 422 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474918 -3.3459809 -3.3446213 -3.3431241 -3.3375039 -3.3368966 -1.9685341 -1.9684153 -1.9679641 -1.9679355 -1.9679201 -1.9678558 -1.9676750 -1.9676436 -1.9668079 -1.9668030 -1.7262982 -1.7145504 -0.8012635 -0.7502320 -0.5575826 -0.5295675 -0.5194239 -0.5115707 -0.4799796 -0.4003012 -0.2363181 -0.1700576 0.2735550 0.2792497 0.2998590 0.3049113 0.3139317 0.3259279 0.3505493 0.3637501 0.3647867 0.3911960 0.4035286 0.4104664 0.4281738 0.4879188 0.5025360 0.5094653 0.5116951 0.5272511 0.5946431 0.6495437 0.6637153 0.6856141 0.8117182 0.8192580 0.8378969 0.8437975 0.8443755 0.8501765 0.8543570 0.8553240 0.8596182 0.8668383 0.8688278 0.8693558 0.8735799 0.8824712 0.8832096 0.9176225 0.9512461 0.9800822 0.9884225 1.0029336 1.0072952 1.0296635 1.0356001 1.0588833 1.1191302 1.1455745 1.1542611 1.2042108 1.2379330 1.2618432 1.2945938 1.3020046 1.3822867 1.3943418 1.4761703 1.4931398 1.5970180 1.6215836 1.6425328 1.6691663 1.7328744 1.7528079 1.7529004 1.7960870 1.9063562 1.9147418 1.9517220 1.9685458 1.9773328 1.9921993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 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 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) : 2.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6787.388 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1454.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 577.650 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 3.2 K= 0.18519 0.18519 0.16667 423 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474915 -3.3459809 -3.3446217 -3.3431243 -3.3375047 -3.3368976 -1.9685457 -1.9684098 -1.9679654 -1.9679335 -1.9679247 -1.9678642 -1.9676734 -1.9676553 -1.9668381 -1.9668117 -1.7262978 -1.7145512 -0.8012621 -0.7502294 -0.5577408 -0.5293429 -0.5194305 -0.5116648 -0.4799739 -0.4002105 -0.2363011 -0.1701555 0.2710906 0.2817484 0.2998495 0.3056687 0.3144375 0.3226080 0.3479372 0.3656883 0.3674360 0.3911184 0.4033029 0.4104438 0.4281184 0.4880069 0.5033999 0.5094445 0.5116589 0.5276397 0.5947029 0.6485635 0.6630517 0.6893709 0.8136361 0.8168437 0.8390835 0.8421282 0.8444560 0.8502977 0.8540705 0.8550593 0.8595271 0.8665211 0.8683519 0.8701167 0.8731754 0.8826456 0.8827905 0.9170043 0.9511748 0.9784221 0.9824281 0.9969865 1.0151749 1.0279784 1.0439457 1.0567093 1.1157533 1.1375768 1.1542970 1.1929869 1.2555656 1.2560311 1.3006447 1.3026392 1.3800186 1.3901683 1.4950417 1.5004899 1.5951886 1.6166147 1.6550854 1.6757050 1.7242062 1.7557871 1.7567314 1.7970646 1.8742269 1.8975046 1.9467454 1.9503675 1.9717867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2802.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1627.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 420.428 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.468 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 4.0 K= 0.18519 0.18519 0.25000 424 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474912 -3.3459809 -3.3446208 -3.3431242 -3.3375047 -3.3368974 -1.9685450 -1.9684052 -1.9679634 -1.9679342 -1.9679219 -1.9678598 -1.9676736 -1.9676516 -1.9668374 -1.9668124 -1.7262968 -1.7145523 -0.8012570 -0.7502280 -0.5579537 -0.5290346 -0.5194399 -0.5117957 -0.4799657 -0.4000865 -0.2362774 -0.1702895 0.2687004 0.2845568 0.2998577 0.3067509 0.3150344 0.3181616 0.3449727 0.3676699 0.3708705 0.3908873 0.4029479 0.4104258 0.4280509 0.4881380 0.5046655 0.5094224 0.5116139 0.5280490 0.5947911 0.6472410 0.6630752 0.6938654 0.8138131 0.8163769 0.8393708 0.8402580 0.8448984 0.8507128 0.8545049 0.8550886 0.8592688 0.8644575 0.8685585 0.8724129 0.8732537 0.8823408 0.8831807 0.9172328 0.9495298 0.9692518 0.9858594 0.9923226 1.0232177 1.0255745 1.0522899 1.0533703 1.1134241 1.1187198 1.1652171 1.1827572 1.2472464 1.2666548 1.2987861 1.3138546 1.3779339 1.3939137 1.4964763 1.5247352 1.5975765 1.6195493 1.6676685 1.6795181 1.7170839 1.7545466 1.7622587 1.7984510 1.8394438 1.8878684 1.9128124 1.9342224 1.9721522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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 4819.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1176.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.130 263.040 Mflops Seclr4(Backtransform (CPU)) : 0.040 630.010 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 6.1 K= 0.18519 0.18519 0.33333 425 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474912 -3.3459804 -3.3446211 -3.3431237 -3.3375043 -3.3368982 -1.9685471 -1.9684069 -1.9679757 -1.9679391 -1.9679200 -1.9678570 -1.9676689 -1.9676516 -1.9668520 -1.9668147 -1.7262961 -1.7145534 -0.8012525 -0.7502270 -0.5581647 -0.5287260 -0.5194498 -0.5119307 -0.4799572 -0.3999634 -0.2362537 -0.1704238 0.2667139 0.2875942 0.2998749 0.3079113 0.3130124 0.3159932 0.3423080 0.3692547 0.3742607 0.3904507 0.4025207 0.4104135 0.4279965 0.4882583 0.5060330 0.5093973 0.5115709 0.5282831 0.5948795 0.6459517 0.6639064 0.6978904 0.8105121 0.8194493 0.8361479 0.8406264 0.8451208 0.8517265 0.8550034 0.8550934 0.8589405 0.8614427 0.8690503 0.8733743 0.8749545 0.8815252 0.8833061 0.9181424 0.9458219 0.9630652 0.9897158 0.9897496 1.0228562 1.0316544 1.0495580 1.0581374 1.1014992 1.1123477 1.1740637 1.1771257 1.2365405 1.2717215 1.2969257 1.3228725 1.3765270 1.4060399 1.4965099 1.5395946 1.6055218 1.6341788 1.6766803 1.6772305 1.7170900 1.7476454 1.7679479 1.7990753 1.8076051 1.8719454 1.8894453 1.9213706 1.9755813 1.9885563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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)) : 0.110 3048.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 2012.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 918.732 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.18519 0.18519 0.41667 426 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474912 -3.3459805 -3.3446205 -3.3431233 -3.3375036 -3.3368984 -1.9685349 -1.9684049 -1.9679756 -1.9679322 -1.9679192 -1.9678554 -1.9676729 -1.9676508 -1.9668442 -1.9668024 -1.7262953 -1.7145541 -0.8012480 -0.7502253 -0.5583161 -0.5284999 -0.5194570 -0.5120315 -0.4799516 -0.3998719 -0.2362362 -0.1705222 0.2654015 0.2904413 0.2999001 0.3088274 0.3089487 0.3163745 0.3404385 0.3702572 0.3768440 0.3899267 0.4021631 0.4104109 0.4279529 0.4883549 0.5071223 0.5093808 0.5115412 0.5283231 0.5949436 0.6450060 0.6649737 0.7006207 0.8080513 0.8230058 0.8329732 0.8405556 0.8455774 0.8529982 0.8552965 0.8557618 0.8582128 0.8590616 0.8696092 0.8740704 0.8772363 0.8805367 0.8831869 0.9191724 0.9422710 0.9599810 0.9886575 0.9934879 1.0203420 1.0410559 1.0464011 1.0583517 1.0897398 1.1120340 1.1681868 1.1886443 1.2255943 1.2737647 1.2955416 1.3275320 1.3758328 1.4196719 1.4958483 1.5445738 1.6168444 1.6526057 1.6682575 1.6859243 1.7252974 1.7379748 1.7722850 1.7804275 1.7968990 1.8420842 1.8999572 1.9126048 1.9687026 1.9794996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2828.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1454.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 469.715 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 3.8 K= 0.18519 0.18519 0.50000 427 MATRIX SIZE 1006 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3474908 -3.3459811 -3.3446206 -3.3431237 -3.3375042 -3.3368984 -1.9685418 -1.9684021 -1.9679913 -1.9679334 -1.9679298 -1.9678543 -1.9676716 -1.9676445 -1.9668516 -1.9668263 -1.7262951 -1.7145545 -0.8012472 -0.7502233 -0.5583717 -0.5284168 -0.5194598 -0.5120694 -0.4799501 -0.3998388 -0.2362298 -0.1705582 0.2649414 0.2917971 0.2999091 0.3071324 0.3091783 0.3165326 0.3397565 0.3705961 0.3778421 0.3896639 0.4020171 0.4104119 0.4279330 0.4883852 0.5075396 0.5093730 0.5115204 0.5283035 0.5949679 0.6446574 0.6654571 0.7015962 0.8070146 0.8249372 0.8308989 0.8404987 0.8451816 0.8541978 0.8545617 0.8560517 0.8574636 0.8580469 0.8698578 0.8741799 0.8790482 0.8790953 0.8828422 0.9195906 0.9410164 0.9589102 0.9882855 0.9951833 1.0191548 1.0451401 1.0495740 1.0525862 1.0861007 1.1119840 1.1660829 1.1949249 1.2194493 1.2743437 1.2950264 1.3288466 1.3756285 1.4255885 1.4954269 1.5453564 1.6233876 1.6586211 1.6623741 1.6978164 1.7181529 1.7474436 1.7611297 1.7739516 1.7941142 1.8324681 1.9051863 1.9125113 1.9566417 1.9808089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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 4862.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.100 329.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 471.118 Mflops Seclr4(Backtransform (CPU)) : 0.040 640.118 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 6.1 K= 0.18519 0.22222 0.00000 428 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475034 -3.3457370 -3.3448706 -3.3431191 -3.3374782 -3.3369208 -1.9685299 -1.9684107 -1.9679733 -1.9679500 -1.9679317 -1.9678602 -1.9676796 -1.9676603 -1.9668133 -1.9668132 -1.7253797 -1.7145883 -0.8026700 -0.7577515 -0.5579673 -0.5315496 -0.5210039 -0.5117406 -0.4710011 -0.3984303 -0.2317929 -0.1695531 0.2733562 0.2804596 0.2979617 0.3087154 0.3166812 0.3233300 0.3535519 0.3577295 0.3672554 0.3915150 0.4038574 0.4134140 0.4301260 0.4846654 0.4963709 0.5064086 0.5100549 0.5246508 0.5957905 0.6387758 0.6576569 0.6780790 0.8141574 0.8212859 0.8359601 0.8423992 0.8469785 0.8486400 0.8553866 0.8555806 0.8594268 0.8670108 0.8684195 0.8703957 0.8725159 0.8821833 0.8845560 0.9197787 0.9469339 0.9835967 0.9935547 1.0043556 1.0075025 1.0350462 1.0364925 1.0687478 1.1254894 1.1438641 1.1765978 1.2112721 1.2232875 1.2643843 1.2871857 1.3123327 1.3731344 1.3969944 1.4614710 1.4967010 1.5960638 1.6448624 1.6526947 1.6637288 1.7517221 1.7573323 1.7687008 1.7980763 1.9237512 1.9275302 1.9387367 1.9516089 1.9865766 1.9930957 1.9977625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 0.5 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)) : 0.590 1705.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 680.888 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.22222 0.08333 429 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475032 -3.3457366 -3.3448705 -3.3431186 -3.3374772 -3.3369208 -1.9685236 -1.9684083 -1.9679787 -1.9679414 -1.9679257 -1.9678514 -1.9676833 -1.9676523 -1.9668129 -1.9668061 -1.7253794 -1.7145884 -0.8026684 -0.7577506 -0.5580241 -0.5314678 -0.5210071 -0.5117645 -0.4709985 -0.3984163 -0.2317557 -0.1696091 0.2730987 0.2807282 0.2981615 0.3088357 0.3168890 0.3221356 0.3506117 0.3605830 0.3681033 0.3915864 0.4035521 0.4134217 0.4300781 0.4847064 0.4966484 0.5064051 0.5100427 0.5247024 0.5958219 0.6385705 0.6577823 0.6792088 0.8142110 0.8208209 0.8365077 0.8428738 0.8464352 0.8488537 0.8553004 0.8555998 0.8595873 0.8666642 0.8695066 0.8703705 0.8724882 0.8822537 0.8846727 0.9190616 0.9481214 0.9841135 0.9916108 0.9985963 1.0120110 1.0336774 1.0401197 1.0692154 1.1219404 1.1470005 1.1673202 1.2043213 1.2350767 1.2627821 1.2926652 1.3119566 1.3727663 1.3923773 1.4723700 1.4975862 1.5948696 1.6382846 1.6598245 1.6678442 1.7473495 1.7589054 1.7697954 1.7992188 1.9060070 1.9151821 1.9452978 1.9528996 1.9797940 1.9938761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 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)) : 0.750 1345.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 542.488 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 3.3 K= 0.18519 0.22222 0.16667 430 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475029 -3.3457366 -3.3448706 -3.3431183 -3.3374776 -3.3369215 -1.9685258 -1.9684045 -1.9679822 -1.9679410 -1.9679164 -1.9678604 -1.9676773 -1.9676523 -1.9668278 -1.9668056 -1.7253791 -1.7145892 -0.8026678 -0.7577487 -0.5581784 -0.5312470 -0.5210148 -0.5118334 -0.4709926 -0.3983794 -0.2316542 -0.1697626 0.2724098 0.2815168 0.2986882 0.3092147 0.3172698 0.3191799 0.3462395 0.3645618 0.3703734 0.3916897 0.4027107 0.4134436 0.4299386 0.4848127 0.4974245 0.5063866 0.5099996 0.5247919 0.5958970 0.6380130 0.6582860 0.6822214 0.8134717 0.8203099 0.8374323 0.8434869 0.8447486 0.8492546 0.8548544 0.8555490 0.8597353 0.8657033 0.8693095 0.8712859 0.8725652 0.8815784 0.8848253 0.9177546 0.9500827 0.9837327 0.9888983 0.9910484 1.0176247 1.0317197 1.0469007 1.0699827 1.1155939 1.1406073 1.1619461 1.1945374 1.2488923 1.2578168 1.3078265 1.3110001 1.3730290 1.3854667 1.4917480 1.5037019 1.5939261 1.6314658 1.6680573 1.6777635 1.7393642 1.7628707 1.7689408 1.8014985 1.8776590 1.8958039 1.9384231 1.9514648 1.9728813 1.9980252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2409.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1124.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 490.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 840.013 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.1, HORB = 0.0, DIAG = 3.8 K= 0.18519 0.22222 0.25000 431 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475029 -3.3457364 -3.3448706 -3.3431182 -3.3374785 -3.3369213 -1.9685227 -1.9684019 -1.9679800 -1.9679472 -1.9679248 -1.9678594 -1.9676730 -1.9676461 -1.9668285 -1.9668132 -1.7253782 -1.7145902 -0.8026656 -0.7577478 -0.5583858 -0.5309465 -0.5210254 -0.5119295 -0.4709854 -0.3983282 -0.2315143 -0.1699734 0.2714988 0.2828041 0.2993428 0.3098904 0.3144821 0.3186426 0.3418876 0.3680369 0.3735399 0.3915917 0.4015551 0.4134816 0.4297376 0.4849610 0.4985414 0.5063608 0.5099524 0.5248121 0.5960004 0.6372730 0.6593242 0.6862887 0.8107168 0.8216349 0.8382733 0.8419201 0.8444579 0.8499633 0.8549763 0.8554423 0.8594704 0.8639985 0.8687792 0.8728578 0.8737490 0.8811282 0.8848631 0.9173811 0.9495735 0.9786636 0.9856011 0.9921559 1.0209410 1.0316452 1.0539360 1.0702561 1.1084701 1.1226576 1.1689286 1.1854696 1.2501086 1.2571165 1.3093912 1.3258113 1.3767337 1.3833275 1.4954147 1.5257749 1.5978278 1.6302646 1.6730983 1.6881447 1.7336598 1.7612317 1.7696240 1.8021481 1.8468059 1.8868915 1.9155852 1.9418595 1.9642855 1.9995656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.060 5572.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1644.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 711.350 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.18519 0.22222 0.33333 432 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475026 -3.3457359 -3.3448700 -3.3431182 -3.3374777 -3.3369220 -1.9685203 -1.9684003 -1.9679766 -1.9679466 -1.9679168 -1.9678563 -1.9676716 -1.9676425 -1.9668399 -1.9668107 -1.7253774 -1.7145911 -0.8026626 -0.7577456 -0.5585901 -0.5306457 -0.5210366 -0.5120280 -0.4709768 -0.3982783 -0.2313732 -0.1701855 0.2706176 0.2844722 0.2997841 0.3103157 0.3109548 0.3194606 0.3380031 0.3706577 0.3769127 0.3911211 0.4003981 0.4135294 0.4295350 0.4850973 0.4997482 0.5063327 0.5099212 0.5247012 0.5961051 0.6365514 0.6607244 0.6903824 0.8073493 0.8241398 0.8379618 0.8392434 0.8450540 0.8512148 0.8554145 0.8554579 0.8590061 0.8616329 0.8688372 0.8738181 0.8763216 0.8806379 0.8844513 0.9179850 0.9459480 0.9742478 0.9844161 0.9967373 1.0191024 1.0368271 1.0591955 1.0700088 1.0954197 1.1132897 1.1685835 1.1866254 1.2407295 1.2613252 1.3079241 1.3364102 1.3769460 1.3963957 1.4942333 1.5421205 1.6085496 1.6397860 1.6719275 1.6951945 1.7345777 1.7500436 1.7744404 1.7974429 1.8194539 1.8836681 1.8937748 1.9276955 1.9620633 1.9875089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1075.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 3.7 K= 0.18519 0.22222 0.41667 433 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475025 -3.3457360 -3.3448696 -3.3431180 -3.3374774 -3.3369221 -1.9685138 -1.9683989 -1.9679847 -1.9679465 -1.9679127 -1.9678529 -1.9676723 -1.9676407 -1.9668381 -1.9668025 -1.7253767 -1.7145919 -0.8026598 -0.7577450 -0.5587374 -0.5304263 -0.5210451 -0.5121017 -0.4709715 -0.3982409 -0.2312692 -0.1703416 0.2699893 0.2861275 0.2996943 0.3074875 0.3118162 0.3201065 0.3351701 0.3723146 0.3796325 0.3903890 0.3995465 0.4135690 0.4293845 0.4851952 0.5006894 0.5063136 0.5099075 0.5245208 0.5961817 0.6360219 0.6619733 0.6934386 0.8045542 0.8269482 0.8359862 0.8377706 0.8456261 0.8525295 0.8555263 0.8562176 0.8581657 0.8595202 0.8691096 0.8750396 0.8783616 0.8800429 0.8835385 0.9186918 0.9422943 0.9717325 0.9847704 1.0021348 1.0147279 1.0451619 1.0606541 1.0690553 1.0817871 1.1109899 1.1631268 1.1952466 1.2313783 1.2633463 1.3067795 1.3400455 1.3765681 1.4134306 1.4922217 1.5470768 1.6222374 1.6557129 1.6696396 1.6981189 1.7318132 1.7462012 1.7776846 1.7860338 1.7977477 1.8682301 1.9025548 1.9179193 1.9614116 1.9673078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 1.2 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)) : 0.530 1864.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 604.311 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.22222 0.50000 434 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475025 -3.3457353 -3.3448693 -3.3431178 -3.3374775 -3.3369216 -1.9685059 -1.9683946 -1.9679925 -1.9679304 -1.9678897 -1.9678640 -1.9676659 -1.9676321 -1.9668326 -1.9668014 -1.7253765 -1.7145922 -0.8026589 -0.7577433 -0.5587907 -0.5303458 -0.5210478 -0.5121288 -0.4709694 -0.3982275 -0.2312308 -0.1703986 0.2697619 0.2868988 0.2994325 0.3065008 0.3122405 0.3203495 0.3341017 0.3728942 0.3807380 0.3899797 0.3992371 0.4135874 0.4293308 0.4852357 0.5010498 0.5063083 0.5099016 0.5244290 0.5962102 0.6358327 0.6624787 0.6945865 0.8034608 0.8285428 0.8344932 0.8374238 0.8463706 0.8534287 0.8556021 0.8569801 0.8576652 0.8587805 0.8692526 0.8757857 0.8790508 0.8803686 0.8825330 0.9189525 0.9410540 0.9709551 0.9851190 1.0061298 1.0111504 1.0529413 1.0574425 1.0667835 1.0776117 1.1105361 1.1608722 1.2001432 1.2264750 1.2639662 1.3063503 1.3408030 1.3766010 1.4209232 1.4912232 1.5474093 1.6302383 1.6542975 1.6787881 1.7017978 1.7197405 1.7530044 1.7771250 1.7810089 1.7866382 1.8635280 1.9079666 1.9181665 1.9542958 1.9614278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1254.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 534.967 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 3.4 K= 0.18519 0.25926 0.00000 435 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474848 -3.3454871 -3.3451249 -3.3431423 -3.3374475 -3.3369483 -1.9684969 -1.9683871 -1.9679677 -1.9679558 -1.9679244 -1.9678576 -1.9676700 -1.9676363 -1.9668066 -1.9667955 -1.7243665 -1.7146809 -0.8040514 -0.7654679 -0.5573341 -0.5330783 -0.5225179 -0.5123560 -0.4624033 -0.3976160 -0.2263987 -0.1692774 0.2711499 0.2786260 0.2995413 0.3129704 0.3200463 0.3211727 0.3531172 0.3547340 0.3713488 0.3927281 0.4035753 0.4166152 0.4317557 0.4792123 0.4924684 0.5029330 0.5091477 0.5213328 0.5973617 0.6285664 0.6515100 0.6728751 0.8137011 0.8263959 0.8344206 0.8415371 0.8471699 0.8484257 0.8557553 0.8573732 0.8578182 0.8689087 0.8689785 0.8710880 0.8713772 0.8828046 0.8874694 0.9182302 0.9427868 0.9796674 0.9894406 1.0092721 1.0136832 1.0341562 1.0464448 1.0798311 1.1325976 1.1424374 1.1992189 1.2087529 1.2270853 1.2611745 1.2846920 1.3171554 1.3694435 1.4002213 1.4594470 1.5035872 1.5882395 1.6192210 1.6848635 1.6858669 1.7512684 1.7713570 1.7960094 1.8163660 1.9166839 1.9221544 1.9223721 1.9300721 1.9880126 1.9977981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1470.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 803.213 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.18519 0.25926 0.08333 436 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474847 -3.3454869 -3.3451256 -3.3431421 -3.3374470 -3.3369490 -1.9684995 -1.9683905 -1.9679857 -1.9679569 -1.9679246 -1.9678528 -1.9676641 -1.9676404 -1.9668085 -1.9668010 -1.7243665 -1.7146810 -0.8040512 -0.7654680 -0.5573880 -0.5330009 -0.5225213 -0.5123725 -0.4624027 -0.3976180 -0.2263370 -0.1693468 0.2704840 0.2794689 0.2996758 0.3129780 0.3188541 0.3214392 0.3493874 0.3586727 0.3719910 0.3927338 0.4031161 0.4166742 0.4317056 0.4792892 0.4926603 0.5029242 0.5091237 0.5212888 0.5974118 0.6285109 0.6518633 0.6737384 0.8132725 0.8257371 0.8348567 0.8419626 0.8468946 0.8482372 0.8557613 0.8561709 0.8587746 0.8678576 0.8699390 0.8711220 0.8713329 0.8824073 0.8874796 0.9173604 0.9447685 0.9797660 0.9877839 1.0056247 1.0166475 1.0361687 1.0451937 1.0812774 1.1267735 1.1462391 1.1824264 1.2120815 1.2330796 1.2607947 1.2929009 1.3168907 1.3690703 1.3965780 1.4691325 1.5038597 1.5877233 1.6213263 1.6787308 1.6938573 1.7491283 1.7731648 1.7926926 1.8176180 1.9001189 1.9097208 1.9241928 1.9427584 1.9863973 1.9957121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 920.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 469.982 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 4.0 K= 0.18519 0.25926 0.16667 437 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474846 -3.3454862 -3.3451256 -3.3431421 -3.3374473 -3.3369490 -1.9684968 -1.9683900 -1.9679846 -1.9679493 -1.9679122 -1.9678590 -1.9676633 -1.9676390 -1.9668159 -1.9667958 -1.7243660 -1.7146817 -0.8040512 -0.7654675 -0.5575325 -0.5327901 -0.5225309 -0.5124183 -0.4624020 -0.3976198 -0.2261672 -0.1695367 0.2691328 0.2813789 0.2998756 0.3129402 0.3162445 0.3219680 0.3450341 0.3633724 0.3737878 0.3925924 0.4018882 0.4168429 0.4315520 0.4795120 0.4932166 0.5029048 0.5090613 0.5211415 0.5975472 0.6283631 0.6528674 0.6761625 0.8116360 0.8253875 0.8359089 0.8428889 0.8458887 0.8485907 0.8551395 0.8559927 0.8593541 0.8664870 0.8694088 0.8718475 0.8727884 0.8815730 0.8874941 0.9161029 0.9483121 0.9797015 0.9843586 1.0008298 1.0209566 1.0391998 1.0444273 1.0843591 1.1175484 1.1432096 1.1682750 1.2052730 1.2432849 1.2573974 1.3139355 1.3166738 1.3693767 1.3909460 1.4869478 1.5082176 1.5886285 1.6253532 1.6750109 1.7031855 1.7446455 1.7775506 1.7844794 1.8170525 1.8772009 1.8934904 1.9237002 1.9434708 1.9853313 1.9943840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1337.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 475.921 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 3.7 K= 0.18519 0.25926 0.25000 438 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474846 -3.3454862 -3.3451257 -3.3431421 -3.3374475 -3.3369490 -1.9684981 -1.9683947 -1.9679889 -1.9679582 -1.9679168 -1.9678602 -1.9676755 -1.9676436 -1.9668153 -1.9668074 -1.7243652 -1.7146827 -0.8040505 -0.7654676 -0.5577273 -0.5325042 -0.5225447 -0.5124825 -0.4624021 -0.3976233 -0.2259330 -0.1697987 0.2678383 0.2836948 0.2995163 0.3119283 0.3145871 0.3227365 0.3407149 0.3676843 0.3764759 0.3919669 0.4002711 0.4170723 0.4313339 0.4797997 0.4940263 0.5028764 0.5089881 0.5208665 0.5977312 0.6281514 0.6543311 0.6796127 0.8087716 0.8259179 0.8364525 0.8428862 0.8447347 0.8492842 0.8547035 0.8557821 0.8594593 0.8645685 0.8686625 0.8726767 0.8750486 0.8803924 0.8873301 0.9159679 0.9492842 0.9787147 0.9815991 0.9991721 1.0238292 1.0388836 1.0494456 1.0868371 1.1070148 1.1275898 1.1660763 1.2000956 1.2485575 1.2523999 1.3150865 1.3367266 1.3756826 1.3876486 1.4912462 1.5270254 1.5943708 1.6299128 1.6737541 1.7116673 1.7421109 1.7715190 1.7815008 1.8111269 1.8509721 1.8878062 1.9163868 1.9357279 1.9732278 1.9970192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2794.478 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1378.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.850 276.567 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 5.8 K= 0.18519 0.25926 0.33333 439 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474844 -3.3454862 -3.3451254 -3.3431420 -3.3374475 -3.3369498 -1.9684924 -1.9683928 -1.9679914 -1.9679651 -1.9679183 -1.9678600 -1.9676715 -1.9676415 -1.9668346 -1.9668076 -1.7243646 -1.7146835 -0.8040499 -0.7654673 -0.5579189 -0.5322198 -0.5225573 -0.5125487 -0.4624017 -0.3976267 -0.2256963 -0.1700630 0.2668905 0.2862089 0.2978784 0.3101739 0.3149933 0.3236142 0.3367285 0.3711314 0.3796178 0.3907003 0.3986865 0.4173105 0.4311137 0.4800665 0.4949013 0.5028463 0.5089339 0.5204975 0.5979103 0.6279457 0.6559239 0.6832241 0.8056446 0.8274208 0.8360170 0.8408453 0.8449883 0.8504354 0.8549877 0.8557597 0.8591933 0.8625707 0.8683316 0.8737230 0.8772096 0.8798208 0.8866972 0.9166726 0.9465253 0.9762751 0.9824257 1.0012261 1.0230695 1.0416703 1.0556321 1.0869670 1.0929074 1.1166806 1.1619276 1.2022923 1.2421981 1.2545984 1.3140912 1.3461661 1.3844903 1.3972728 1.4882615 1.5437369 1.6076504 1.6385106 1.6721506 1.7174243 1.7447066 1.7548509 1.7793667 1.8035253 1.8267517 1.8848272 1.9086042 1.9333916 1.9593876 1.9863087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.8 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)) : 0.760 1311.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 372.363 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 4.5 K= 0.18519 0.25926 0.41667 440 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474844 -3.3454857 -3.3451249 -3.3431424 -3.3374472 -3.3369496 -1.9684912 -1.9683920 -1.9679981 -1.9679553 -1.9678970 -1.9678609 -1.9676715 -1.9676375 -1.9668286 -1.9668010 -1.7243639 -1.7146843 -0.8040487 -0.7654661 -0.5580564 -0.5320123 -0.5225673 -0.5125977 -0.4624012 -0.3976289 -0.2255212 -0.1702582 0.2663456 0.2889260 0.2950814 0.3093649 0.3158460 0.3243389 0.3336873 0.3734446 0.3824268 0.3891632 0.3974384 0.4174880 0.4309460 0.4802580 0.4955938 0.5028232 0.5089050 0.5201555 0.5980409 0.6277905 0.6571748 0.6860084 0.8032482 0.8292191 0.8353779 0.8385166 0.8458929 0.8515530 0.8553426 0.8566216 0.8588526 0.8606308 0.8684127 0.8752895 0.8781198 0.8804597 0.8853485 0.9172667 0.9433603 0.9742784 0.9846002 1.0049149 1.0199336 1.0483777 1.0607804 1.0766705 1.0855398 1.1131827 1.1568221 1.2090500 1.2336868 1.2566555 1.3132973 1.3478011 1.3848526 1.4188154 1.4843001 1.5482799 1.6258889 1.6492611 1.6736415 1.7193848 1.7329926 1.7553204 1.7688058 1.7979289 1.8096077 1.8774138 1.9167372 1.9349899 1.9476626 1.9667789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 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)) : 0.920 1080.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.040 328.057 Mflops Seclr4(Backtransform (CPU)) : 0.080 311.251 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 5.1 K= 0.18519 0.25926 0.50000 441 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474845 -3.3454856 -3.3451246 -3.3431425 -3.3374472 -3.3369494 -1.9684909 -1.9683923 -1.9680036 -1.9679489 -1.9678852 -1.9678666 -1.9676696 -1.9676361 -1.9668272 -1.9668028 -1.7243637 -1.7146845 -0.8040482 -0.7654665 -0.5581065 -0.5319363 -0.5225710 -0.5126158 -0.4624014 -0.3976299 -0.2254568 -0.1703299 0.2661719 0.2916332 0.2922108 0.3091811 0.3162853 0.3246229 0.3324904 0.3742993 0.3837064 0.3883380 0.3969184 0.4175545 0.4308853 0.4803260 0.4958622 0.5028153 0.5088956 0.5200136 0.5980887 0.6277311 0.6576525 0.6870554 0.8022824 0.8299211 0.8354006 0.8372031 0.8462104 0.8521678 0.8554681 0.8574204 0.8588057 0.8594301 0.8684451 0.8762586 0.8775436 0.8822245 0.8837692 0.9173952 0.9422263 0.9735167 0.9855674 1.0071513 1.0177997 1.0543927 1.0640186 1.0662272 1.0842122 1.1126049 1.1546793 1.2138800 1.2284796 1.2573466 1.3129932 1.3478954 1.3850183 1.4284751 1.4821565 1.5480346 1.6382529 1.6463049 1.6872259 1.7076723 1.7294535 1.7600897 1.7609483 1.7963276 1.8025605 1.8741771 1.9289254 1.9358148 1.9405736 1.9536375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1097.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 429.120 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 4.2 K= 0.18519 0.29630 0.00000 442 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474369 -3.3453830 -3.3452343 -3.3431952 -3.3374140 -3.3369799 -1.9684765 -1.9683765 -1.9679995 -1.9679652 -1.9679229 -1.9678608 -1.9676583 -1.9676373 -1.9668112 -1.9667975 -1.7232907 -1.7148464 -0.8052704 -0.7730425 -0.5558200 -0.5340517 -0.5240578 -0.5133678 -0.4543199 -0.3980239 -0.2202627 -0.1693672 0.2682955 0.2730545 0.3032383 0.3141488 0.3207640 0.3278368 0.3493468 0.3558165 0.3758392 0.3943206 0.4027078 0.4197718 0.4330262 0.4727518 0.4898713 0.4992184 0.5083988 0.5171286 0.5988334 0.6201811 0.6465475 0.6678777 0.8127637 0.8311036 0.8319052 0.8407709 0.8456534 0.8487298 0.8557672 0.8564871 0.8587475 0.8693289 0.8695510 0.8708031 0.8719555 0.8829246 0.8903403 0.9135885 0.9400216 0.9697287 0.9910619 1.0099937 1.0215012 1.0317349 1.0553781 1.0895662 1.1395003 1.1427063 1.2077885 1.2205386 1.2389104 1.2552137 1.2845423 1.3149759 1.3744470 1.4074101 1.4584214 1.5129415 1.5833589 1.5897555 1.7041570 1.7112353 1.7491195 1.7934044 1.8217387 1.8349262 1.8943014 1.9003808 1.9163682 1.9292416 1.9932669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2331.302 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 1030.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 299.433 Mflops Seclr4(Backtransform (CPU)) : 0.270 91.301 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 5.7 K= 0.18519 0.29630 0.08333 443 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474367 -3.3453829 -3.3452342 -3.3431948 -3.3374132 -3.3369799 -1.9684762 -1.9683725 -1.9679829 -1.9679656 -1.9679193 -1.9678505 -1.9676562 -1.9676361 -1.9668006 -1.9667933 -1.7232905 -1.7148464 -0.8052701 -0.7730415 -0.5558683 -0.5339799 -0.5240615 -0.5133756 -0.4543229 -0.3980336 -0.2201835 -0.1694404 0.2665500 0.2747918 0.3034637 0.3137637 0.3203199 0.3279101 0.3477330 0.3579498 0.3762693 0.3941625 0.4021845 0.4199402 0.4329586 0.4728544 0.4900060 0.4992112 0.5083711 0.5170414 0.5988970 0.6202092 0.6468407 0.6686331 0.8122820 0.8295772 0.8337477 0.8412799 0.8456866 0.8490504 0.8556365 0.8559105 0.8592521 0.8689255 0.8695979 0.8710327 0.8723924 0.8826486 0.8905283 0.9133229 0.9421246 0.9699006 0.9891394 1.0103276 1.0215381 1.0333785 1.0536741 1.0910714 1.1319916 1.1475421 1.1901459 1.2315975 1.2326005 1.2581819 1.2952483 1.3147974 1.3742578 1.4052087 1.4670656 1.5115044 1.5834538 1.5944744 1.6986193 1.7159276 1.7484262 1.7951588 1.8162059 1.8350696 1.8872753 1.8954994 1.9093568 1.9432419 1.9917683 1.9928922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1073.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 315.923 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 5.3 K= 0.18519 0.29630 0.16667 444 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474368 -3.3453830 -3.3452342 -3.3431951 -3.3374135 -3.3369800 -1.9684777 -1.9683734 -1.9679877 -1.9679690 -1.9679114 -1.9678527 -1.9676600 -1.9676366 -1.9668073 -1.9667934 -1.7232902 -1.7148470 -0.8052712 -0.7730431 -0.5560000 -0.5337850 -0.5240733 -0.5134001 -0.4543324 -0.3980612 -0.2199663 -0.1696418 0.2638456 0.2774366 0.3037237 0.3130101 0.3195394 0.3280879 0.3446797 0.3621472 0.3775414 0.3934741 0.4008430 0.4203860 0.4327655 0.4731318 0.4903876 0.4991896 0.5082861 0.5167678 0.5990720 0.6202825 0.6476714 0.6707105 0.8105269 0.8281846 0.8353591 0.8422779 0.8452435 0.8491090 0.8543454 0.8559239 0.8597293 0.8676185 0.8691173 0.8712929 0.8738781 0.8818839 0.8903680 0.9131134 0.9462115 0.9705588 0.9847982 1.0087852 1.0245027 1.0367089 1.0498800 1.0943511 1.1221018 1.1455131 1.1709371 1.2237117 1.2399403 1.2582696 1.3133635 1.3220649 1.3748260 1.4019831 1.4839473 1.5111976 1.5863901 1.6041523 1.6904427 1.7215889 1.7478764 1.7977395 1.8051352 1.8278166 1.8734197 1.8858967 1.9077848 1.9503250 1.9858143 1.9933189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 925.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.140 217.155 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 7.4 K= 0.18519 0.29630 0.25000 445 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474369 -3.3453833 -3.3452342 -3.3431957 -3.3374137 -3.3369801 -1.9684800 -1.9683806 -1.9679962 -1.9679672 -1.9679169 -1.9678625 -1.9676634 -1.9676384 -1.9668037 -1.9667947 -1.7232894 -1.7148479 -0.8052716 -0.7730448 -0.5561764 -0.5335206 -0.5240892 -0.5134347 -0.4543463 -0.3980994 -0.2196663 -0.1699205 0.2615198 0.2795633 0.3032286 0.3128852 0.3191569 0.3284138 0.3411948 0.3666869 0.3795977 0.3918758 0.3991824 0.4209759 0.4325000 0.4735002 0.4909509 0.4991580 0.5081784 0.5163462 0.5993144 0.6203688 0.6489071 0.6735579 0.8080056 0.8278374 0.8359881 0.8427387 0.8448132 0.8493960 0.8536646 0.8562259 0.8599698 0.8657292 0.8685999 0.8720097 0.8752645 0.8812424 0.8896881 0.9138911 0.9482113 0.9721908 0.9805594 1.0072590 1.0290723 1.0404935 1.0464134 1.0973122 1.1111254 1.1309067 1.1628577 1.2189389 1.2441116 1.2554981 1.3127990 1.3470152 1.3816173 1.4008573 1.4885470 1.5255482 1.5928946 1.6158717 1.6830817 1.7256231 1.7505856 1.7859435 1.7974080 1.8181027 1.8529796 1.8823094 1.9105474 1.9407450 1.9818137 1.9967744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1749.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 1027.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 409.027 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 4.5 K= 0.18519 0.29630 0.33333 446 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474367 -3.3453831 -3.3452338 -3.3431956 -3.3374137 -3.3369803 -1.9684772 -1.9683782 -1.9679995 -1.9679755 -1.9679047 -1.9678622 -1.9676590 -1.9676371 -1.9668140 -1.9667902 -1.7232888 -1.7148487 -0.8052729 -0.7730448 -0.5563498 -0.5332584 -0.5241045 -0.5134700 -0.4543589 -0.3981370 -0.2193624 -0.1702028 0.2598528 0.2808114 0.3022471 0.3133376 0.3195333 0.3289129 0.3377133 0.3707429 0.3822362 0.3894522 0.3974699 0.4215569 0.4322447 0.4738575 0.4915628 0.4991270 0.5080843 0.5158579 0.5995616 0.6204441 0.6502694 0.6764023 0.8056826 0.8283952 0.8357622 0.8418122 0.8448524 0.8501799 0.8540066 0.8564399 0.8599488 0.8640566 0.8683598 0.8731438 0.8763988 0.8814393 0.8889983 0.9151235 0.9469829 0.9724828 0.9800938 1.0082943 1.0312509 1.0442796 1.0462639 1.0949668 1.1003459 1.1187954 1.1573188 1.2195214 1.2445008 1.2528185 1.3118290 1.3564208 1.3967135 1.4087600 1.4838827 1.5419566 1.6057882 1.6288831 1.6775997 1.7297813 1.7537438 1.7682290 1.7800645 1.8177964 1.8311037 1.8787628 1.9148975 1.9321526 1.9781312 1.9902966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 3.450 286.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 385.204 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 7.0 K= 0.18519 0.29630 0.41667 447 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474364 -3.3453832 -3.3452334 -3.3431954 -3.3374137 -3.3369805 -1.9684671 -1.9683772 -1.9680020 -1.9679753 -1.9678908 -1.9678604 -1.9676555 -1.9676380 -1.9668197 -1.9667887 -1.7232883 -1.7148493 -0.8052730 -0.7730450 -0.5564744 -0.5330680 -0.5241153 -0.5134967 -0.4543683 -0.3981650 -0.2191375 -0.1704123 0.2588854 0.2812637 0.3016059 0.3135998 0.3204831 0.3294410 0.3348853 0.3737734 0.3847974 0.3870641 0.3957956 0.4219775 0.4320628 0.4741122 0.4920469 0.4991025 0.5080263 0.5154496 0.5997477 0.6204929 0.6513480 0.6784779 0.8041696 0.8290049 0.8354856 0.8402550 0.8455408 0.8506687 0.8547397 0.8571544 0.8600040 0.8623766 0.8682214 0.8745579 0.8765218 0.8826360 0.8877023 0.9158449 0.9449621 0.9707845 0.9828547 1.0109242 1.0300170 1.0469353 1.0510312 1.0809841 1.0973967 1.1151256 1.1525723 1.2235482 1.2402566 1.2527694 1.3110414 1.3576918 1.3992317 1.4327077 1.4780128 1.5457565 1.6256620 1.6411768 1.6760710 1.7338228 1.7367427 1.7626910 1.7693283 1.8124166 1.8197344 1.8714909 1.9195531 1.9348614 1.9745822 1.9762328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 1.020 968.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.520 291.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 826.680 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 5.6 K= 0.18519 0.29630 0.50000 448 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474367 -3.3453827 -3.3452334 -3.3431953 -3.3374133 -3.3369807 -1.9684675 -1.9683798 -1.9680201 -1.9679683 -1.9678856 -1.9678591 -1.9676577 -1.9676360 -1.9668159 -1.9667942 -1.7232882 -1.7148496 -0.8052731 -0.7730466 -0.5565200 -0.5329986 -0.5241199 -0.5135067 -0.4543723 -0.3981752 -0.2190546 -0.1704893 0.2585728 0.2813333 0.3014266 0.3136408 0.3210310 0.3296874 0.3337086 0.3750267 0.3854086 0.3865739 0.3949177 0.4221319 0.4319965 0.4742041 0.4922366 0.4990931 0.5080091 0.5152872 0.5998174 0.6205062 0.6517623 0.6792285 0.8036365 0.8290049 0.8355289 0.8393823 0.8456803 0.8510937 0.8550509 0.8578172 0.8602249 0.8611569 0.8683834 0.8752962 0.8760714 0.8840872 0.8862500 0.9159453 0.9440332 0.9700175 0.9841326 1.0124482 1.0287724 1.0481171 1.0551461 1.0731225 1.0959304 1.1147851 1.1506760 1.2267582 1.2367445 1.2531014 1.3107440 1.3577115 1.3997496 1.4450483 1.4741003 1.5446687 1.6390823 1.6424492 1.6822060 1.7155375 1.7453137 1.7506062 1.7730924 1.8067381 1.8182815 1.8675794 1.9214082 1.9415152 1.9658237 1.9730329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1077.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.300 307.295 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 5.4 K= 0.18519 0.33333 0.00000 449 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473594 -3.3456401 -3.3449835 -3.3432765 -3.3373777 -3.3370134 -1.9684601 -1.9683695 -1.9680020 -1.9679743 -1.9679147 -1.9678590 -1.9676675 -1.9676557 -1.9668124 -1.9668000 -1.7221844 -1.7151015 -0.8061721 -0.7801855 -0.5536250 -0.5344717 -0.5256154 -0.5147706 -0.4467682 -0.3996406 -0.2135784 -0.1700166 0.2646970 0.2664034 0.3064959 0.3123328 0.3254293 0.3367604 0.3465271 0.3573206 0.3805069 0.3958118 0.4013016 0.4221464 0.4342022 0.4663239 0.4879941 0.4955557 0.5072386 0.5122417 0.5999454 0.6138031 0.6433117 0.6630718 0.8121193 0.8287255 0.8352024 0.8401894 0.8441196 0.8485313 0.8554969 0.8558090 0.8594063 0.8681476 0.8700251 0.8716235 0.8728947 0.8830704 0.8931046 0.9075015 0.9391113 0.9612591 0.9921606 1.0034339 1.0306089 1.0337144 1.0617039 1.0956940 1.1364693 1.1537920 1.2078025 1.2300257 1.2494803 1.2651780 1.2869672 1.3081009 1.3871614 1.4144353 1.4577757 1.5267911 1.5632083 1.5830726 1.7131836 1.7153252 1.7660872 1.8169292 1.8262606 1.8410986 1.8751360 1.8882667 1.9224428 1.9343985 1.9976606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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)) : 0.050 6646.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1994.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 772.871 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.33333 0.08333 450 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473599 -3.3456400 -3.3449836 -3.3432768 -3.3373770 -3.3370142 -1.9684618 -1.9683721 -1.9680027 -1.9679807 -1.9679193 -1.9678619 -1.9676659 -1.9676535 -1.9668031 -1.9667947 -1.7221844 -1.7151016 -0.8061725 -0.7801872 -0.5536679 -0.5344084 -0.5256199 -0.5147711 -0.4467771 -0.3996563 -0.2134902 -0.1700840 0.2616911 0.2688649 0.3067772 0.3125475 0.3251559 0.3367256 0.3461132 0.3584091 0.3807418 0.3953831 0.4008496 0.4224628 0.4340749 0.4664208 0.4881008 0.4955499 0.5072056 0.5121492 0.5999763 0.6138344 0.6433992 0.6637560 0.8115460 0.8282295 0.8359314 0.8407511 0.8438285 0.8487608 0.8549896 0.8555914 0.8596891 0.8682710 0.8695907 0.8712916 0.8731211 0.8828472 0.8929057 0.9080886 0.9408026 0.9615063 0.9898539 1.0056984 1.0284448 1.0355162 1.0603158 1.0966513 1.1329103 1.1537684 1.1950505 1.2302201 1.2469847 1.2688217 1.2990563 1.3086784 1.3873305 1.4133518 1.4653536 1.5221609 1.5702864 1.5842851 1.7077291 1.7179173 1.7664035 1.8168947 1.8238284 1.8410098 1.8665122 1.8856130 1.9165340 1.9482624 1.9835622 1.9968038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1270.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.040 262.176 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 6.0 K= 0.18519 0.33333 0.16667 451 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473597 -3.3456399 -3.3449833 -3.3432764 -3.3373771 -3.3370141 -1.9684583 -1.9683670 -1.9679917 -1.9679832 -1.9679106 -1.9678543 -1.9676644 -1.9676504 -1.9668086 -1.9667913 -1.7221839 -1.7151021 -0.8061742 -0.7801879 -0.5537830 -0.5342360 -0.5256303 -0.5147753 -0.4467989 -0.3996978 -0.2132479 -0.1702696 0.2580835 0.2708409 0.3073325 0.3137225 0.3245517 0.3365661 0.3447270 0.3614364 0.3814812 0.3938802 0.3997722 0.4233174 0.4337339 0.4666828 0.4884008 0.4955365 0.5071211 0.5118836 0.6000806 0.6139216 0.6437222 0.6655432 0.8100200 0.8275913 0.8370686 0.8419476 0.8438929 0.8493288 0.8537911 0.8557270 0.8601095 0.8682939 0.8688230 0.8710363 0.8741574 0.8827084 0.8924316 0.9095450 0.9443548 0.9628265 0.9855301 1.0089775 1.0266823 1.0377967 1.0570641 1.0988176 1.1250945 1.1482091 1.1758420 1.2302206 1.2418155 1.2723386 1.3055469 1.3302190 1.3885781 1.4119890 1.4829045 1.5154633 1.5848854 1.5882062 1.6986556 1.7196863 1.7679614 1.8088942 1.8250666 1.8308810 1.8549894 1.8839872 1.9051159 1.9639298 1.9755601 1.9886270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 1085.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 381.854 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.3, HORB = 0.0, DIAG = 4.6 K= 0.18519 0.33333 0.25000 452 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473596 -3.3456397 -3.3449829 -3.3432766 -3.3373771 -3.3370140 -1.9684557 -1.9683658 -1.9680005 -1.9679797 -1.9679023 -1.9678570 -1.9676556 -1.9676438 -1.9668060 -1.9667897 -1.7221833 -1.7151028 -0.8061756 -0.7801892 -0.5539377 -0.5340017 -0.5256449 -0.5147819 -0.4468294 -0.3997546 -0.2129129 -0.1705274 0.2550104 0.2713874 0.3080763 0.3161042 0.3239516 0.3363232 0.3424526 0.3655762 0.3827787 0.3911857 0.3984114 0.4244843 0.4332284 0.4670328 0.4888399 0.4955148 0.5070044 0.5114839 0.6002499 0.6140199 0.6443386 0.6677721 0.8083437 0.8274329 0.8375427 0.8426427 0.8441873 0.8495910 0.8530494 0.8563073 0.8604439 0.8674629 0.8681568 0.8713007 0.8750112 0.8826513 0.8918226 0.9117776 0.9465212 0.9660279 0.9807070 1.0110514 1.0280648 1.0397243 1.0534541 1.1003283 1.1158439 1.1322552 1.1653499 1.2280696 1.2415958 1.2721763 1.3044979 1.3582509 1.3948940 1.4125974 1.4928698 1.5213392 1.5932363 1.6027620 1.6884275 1.7216909 1.7711574 1.7940630 1.8072211 1.8266791 1.8523768 1.8756745 1.8989819 1.9568008 1.9719628 1.9948666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 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)) : 0.820 1201.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.340 245.961 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 6.3 K= 0.18519 0.33333 0.33333 453 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473597 -3.3456395 -3.3449824 -3.3432769 -3.3373772 -3.3370142 -1.9684541 -1.9683639 -1.9680043 -1.9679831 -1.9678868 -1.9678657 -1.9676572 -1.9676444 -1.9668087 -1.9667828 -1.7221828 -1.7151034 -0.8061780 -0.7801914 -0.5540895 -0.5337709 -0.5256590 -0.5147890 -0.4468594 -0.3998120 -0.2125732 -0.1707900 0.2527538 0.2708645 0.3093101 0.3184311 0.3239082 0.3361425 0.3397838 0.3698461 0.3844456 0.3879892 0.3966853 0.4256999 0.4326467 0.4673753 0.4893187 0.4954856 0.5068922 0.5110236 0.6004520 0.6141040 0.6451436 0.6697495 0.8072687 0.8275975 0.8370892 0.8425771 0.8443149 0.8500210 0.8534218 0.8567969 0.8606724 0.8660471 0.8680583 0.8720048 0.8754350 0.8834094 0.8912302 0.9138632 0.9466491 0.9688344 0.9775627 1.0140864 1.0303609 1.0412571 1.0511874 1.0959681 1.1074682 1.1187069 1.1591074 1.2260903 1.2445866 1.2696626 1.3032273 1.3706612 1.4077573 1.4231828 1.4888764 1.5367285 1.6050106 1.6190110 1.6796192 1.7251890 1.7656419 1.7798319 1.7887497 1.8210274 1.8495010 1.8642983 1.9011316 1.9416396 1.9726908 1.9975452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2058.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 648.964 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.33333 0.41667 454 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473598 -3.3456396 -3.3449824 -3.3432771 -3.3373771 -3.3370146 -1.9684548 -1.9683705 -1.9680115 -1.9679881 -1.9678774 -1.9678662 -1.9676573 -1.9676442 -1.9668173 -1.9667830 -1.7221824 -1.7151040 -0.8061793 -0.7801934 -0.5541986 -0.5336036 -0.5256690 -0.5147948 -0.4468823 -0.3998547 -0.2123213 -0.1709857 0.2514094 0.2700727 0.3107574 0.3190449 0.3250992 0.3360708 0.3374560 0.3734906 0.3836078 0.3877773 0.3945746 0.4266721 0.4321330 0.4676201 0.4897002 0.4954571 0.5068144 0.5106502 0.6006209 0.6141521 0.6458490 0.6710245 0.8068330 0.8276676 0.8364456 0.8417760 0.8446546 0.8501645 0.8543384 0.8574037 0.8608630 0.8645542 0.8678560 0.8726355 0.8754639 0.8847401 0.8902701 0.9148341 0.9461571 0.9674090 0.9791097 1.0187781 1.0306315 1.0412599 1.0527863 1.0835949 1.1022508 1.1152397 1.1548012 1.2254415 1.2476960 1.2666221 1.3022291 1.3730631 1.4109932 1.4490234 1.4822247 1.5408444 1.6241216 1.6332605 1.6741670 1.7276361 1.7394433 1.7736037 1.7888094 1.8104975 1.8465542 1.8557202 1.9043149 1.9319537 1.9750751 1.9934774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2366.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1014.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 525.932 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 3.7 K= 0.18519 0.33333 0.50000 455 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473600 -3.3456398 -3.3449827 -3.3432766 -3.3373773 -3.3370148 -1.9684500 -1.9683762 -1.9680111 -1.9680008 -1.9678827 -1.9678641 -1.9676567 -1.9676460 -1.9668197 -1.9667794 -1.7221823 -1.7151042 -0.8061796 -0.7801942 -0.5542382 -0.5335426 -0.5256725 -0.5147972 -0.4468904 -0.3998702 -0.2122286 -0.1710582 0.2509672 0.2697195 0.3114749 0.3188641 0.3259650 0.3359506 0.3365603 0.3753065 0.3819566 0.3891829 0.3931216 0.4270631 0.4319118 0.4677054 0.4898409 0.4954476 0.5067924 0.5105048 0.6006882 0.6141668 0.6461324 0.6714435 0.8068243 0.8276473 0.8363603 0.8413062 0.8447986 0.8500582 0.8547982 0.8576551 0.8611114 0.8637020 0.8675939 0.8728571 0.8754961 0.8856585 0.8896360 0.9150140 0.9459604 0.9662729 0.9803855 1.0219710 1.0293905 1.0407870 1.0554448 1.0766055 1.1001669 1.1151198 1.1531894 1.2253860 1.2490783 1.2651696 1.3018455 1.3733942 1.4117339 1.4662111 1.4745062 1.5393164 1.6330018 1.6428062 1.6732700 1.7184881 1.7336305 1.7705793 1.7922353 1.8047246 1.8451283 1.8517598 1.9056036 1.9292313 1.9768642 1.9901289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1347.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 692.363 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.18519 0.37037 0.00000 456 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472544 -3.3458919 -3.3447371 -3.3433855 -3.3373390 -3.3370502 -1.9684508 -1.9683657 -1.9680162 -1.9679932 -1.9679131 -1.9678615 -1.9676606 -1.9676591 -1.9668069 -1.9667997 -1.7210799 -1.7154607 -0.8065994 -0.7866751 -0.5509434 -0.5345974 -0.5269906 -0.5165408 -0.4397096 -0.4023587 -0.2065985 -0.1714189 0.2601394 0.2605927 0.3086530 0.3109205 0.3303167 0.3443376 0.3474287 0.3595697 0.3850819 0.3969381 0.3995308 0.4223515 0.4360472 0.4603797 0.4867739 0.4923372 0.5053218 0.5070694 0.6006933 0.6092672 0.6419050 0.6586025 0.8116476 0.8250229 0.8385274 0.8397841 0.8426661 0.8477727 0.8548357 0.8559126 0.8604493 0.8670438 0.8704526 0.8723048 0.8738586 0.8830384 0.8952972 0.9015348 0.9399260 0.9545098 0.9916588 0.9934776 1.0388019 1.0407703 1.0649118 1.0974418 1.1346808 1.1620195 1.2098527 1.2366497 1.2465930 1.2862001 1.2923165 1.3049930 1.4044067 1.4167443 1.4570048 1.5453880 1.5484897 1.5848154 1.7022363 1.7193572 1.7835120 1.7937322 1.8163428 1.8596945 1.8764888 1.8870116 1.9297969 1.9455712 1.9860427 1.9986015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 974.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.040 328.057 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 5.3 K= 0.18519 0.37037 0.08333 457 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472546 -3.3458918 -3.3447368 -3.3433855 -3.3373383 -3.3370505 -1.9684508 -1.9683663 -1.9680084 -1.9679868 -1.9679094 -1.9678623 -1.9676584 -1.9676580 -1.9668049 -1.9667887 -1.7210800 -1.7154606 -0.8066000 -0.7866755 -0.5509796 -0.5345468 -0.5269906 -0.5165343 -0.4397224 -0.4023769 -0.2065093 -0.1714712 0.2567156 0.2628392 0.3087311 0.3122727 0.3300919 0.3446302 0.3472249 0.3600849 0.3851489 0.3960185 0.3994295 0.4227705 0.4358922 0.4604581 0.4868714 0.4923431 0.5052906 0.5070159 0.6006239 0.6092408 0.6417938 0.6591828 0.8112091 0.8251311 0.8385889 0.8406597 0.8425898 0.8480982 0.8548351 0.8554519 0.8605703 0.8671713 0.8702566 0.8722087 0.8740718 0.8830124 0.8946792 0.9030068 0.9411987 0.9549870 0.9888466 0.9965819 1.0363149 1.0423616 1.0641009 1.0977724 1.1320036 1.1593758 1.2024624 1.2292998 1.2488428 1.2880093 1.2983594 1.3126665 1.4044525 1.4168248 1.4634134 1.5360133 1.5605469 1.5863232 1.7016954 1.7169298 1.7833538 1.7923478 1.8186347 1.8569804 1.8666753 1.8847892 1.9287636 1.9499386 1.9760772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 3.1 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)) : 0.640 1557.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 553.891 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.4, HORB = 0.0, DIAG = 3.2 K= 0.18519 0.37037 0.16667 458 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472545 -3.3458920 -3.3447367 -3.3433852 -3.3373386 -3.3370506 -1.9684483 -1.9683654 -1.9680055 -1.9679991 -1.9679070 -1.9678572 -1.9676569 -1.9676533 -1.9668129 -1.9667869 -1.7210797 -1.7154611 -0.8066025 -0.7866778 -0.5510776 -0.5344107 -0.5269900 -0.5165201 -0.4397579 -0.4024267 -0.2062642 -0.1716159 0.2527878 0.2634995 0.3098487 0.3153690 0.3295411 0.3445635 0.3469641 0.3618616 0.3853879 0.3935545 0.3989431 0.4239107 0.4354445 0.4606688 0.4871507 0.4923530 0.5052105 0.5068490 0.6004710 0.6091638 0.6415986 0.6605911 0.8101842 0.8253704 0.8387502 0.8422876 0.8424517 0.8489164 0.8539244 0.8551262 0.8607635 0.8672394 0.8700327 0.8715875 0.8742102 0.8833669 0.8936110 0.9059999 0.9436505 0.9568623 0.9854833 1.0002407 1.0326692 1.0442073 1.0619454 1.0984466 1.1250752 1.1491427 1.1868777 1.2283983 1.2441328 1.2905976 1.2999837 1.3404971 1.4049571 1.4173640 1.4805786 1.5283094 1.5754041 1.5912287 1.6983710 1.7124372 1.7819779 1.7903359 1.8228400 1.8352204 1.8652876 1.8772806 1.9123446 1.9566062 1.9783321 1.9969647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1900.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 658.699 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.18519 0.37037 0.25000 459 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472547 -3.3458917 -3.3447359 -3.3433850 -3.3373380 -3.3370511 -1.9684435 -1.9683605 -1.9680101 -1.9679950 -1.9678964 -1.9678583 -1.9676537 -1.9676495 -1.9668098 -1.9667930 -1.7210792 -1.7154616 -0.8066046 -0.7866798 -0.5512085 -0.5342264 -0.5269883 -0.5165008 -0.4398051 -0.4024940 -0.2059251 -0.1718177 0.2492751 0.2625540 0.3121665 0.3194687 0.3288127 0.3431653 0.3469077 0.3650212 0.3857816 0.3901879 0.3978742 0.4255096 0.4347363 0.4609533 0.4875621 0.4923566 0.5051059 0.5065860 0.6003392 0.6090363 0.6415683 0.6621443 0.8096138 0.8258487 0.8385880 0.8422062 0.8441218 0.8497303 0.8529562 0.8559228 0.8611246 0.8673432 0.8696238 0.8706948 0.8744549 0.8839458 0.8929597 0.9096719 0.9450740 0.9610055 0.9814598 1.0038361 1.0303157 1.0459519 1.0591438 1.0983867 1.1159874 1.1319054 1.1760321 1.2292881 1.2408591 1.2910944 1.2990216 1.3708756 1.4063266 1.4216000 1.5012342 1.5249126 1.5893311 1.6007060 1.6891379 1.7119379 1.7778703 1.7883676 1.8106749 1.8249249 1.8562340 1.8750871 1.8970024 1.9466544 1.9790846 1.9927650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.160 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1391.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 648.964 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.18519 0.37037 0.33333 460 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472552 -3.3458915 -3.3447361 -3.3433848 -3.3373381 -3.3370511 -1.9684454 -1.9683627 -1.9680083 -1.9679856 -1.9678851 -1.9678688 -1.9676600 -1.9676532 -1.9668083 -1.9667810 -1.7210788 -1.7154620 -0.8066077 -0.7866819 -0.5513370 -0.5340459 -0.5269851 -0.5164823 -0.4398535 -0.4025618 -0.2055812 -0.1720248 0.2466060 0.2608783 0.3151568 0.3236537 0.3280580 0.3410690 0.3466899 0.3689500 0.3847640 0.3881663 0.3961601 0.4272812 0.4338165 0.4612275 0.4880155 0.4923445 0.5050015 0.5062781 0.6002837 0.6088853 0.6417627 0.6632985 0.8097845 0.8263777 0.8377217 0.8424399 0.8447912 0.8501505 0.8531763 0.8567429 0.8612348 0.8672968 0.8686946 0.8706646 0.8746791 0.8847884 0.8928557 0.9128508 0.9456410 0.9650572 0.9771380 1.0080374 1.0300620 1.0474753 1.0563987 1.0939226 1.1068128 1.1177853 1.1693711 1.2280537 1.2420925 1.2904590 1.2970216 1.3887330 1.4078581 1.4387677 1.5084131 1.5324952 1.6040356 1.6137152 1.6781715 1.7137194 1.7665476 1.7777619 1.8015983 1.8222327 1.8394481 1.8763447 1.8913509 1.9335160 1.9588298 1.9995934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 1.7 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1954.908 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1017.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 369.260 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.1, HORB = 0.0, DIAG = 4.8 K= 0.18519 0.37037 0.41667 461 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472553 -3.3458919 -3.3447360 -3.3433848 -3.3373383 -3.3370513 -1.9684456 -1.9683561 -1.9680114 -1.9680011 -1.9678766 -1.9678704 -1.9676690 -1.9676615 -1.9668225 -1.9667831 -1.7210785 -1.7154625 -0.8066102 -0.7866835 -0.5514296 -0.5339168 -0.5269821 -0.5164690 -0.4398887 -0.4026115 -0.2053259 -0.1721800 0.2449740 0.2594301 0.3181815 0.3250672 0.3289653 0.3390500 0.3464413 0.3728319 0.3811629 0.3893671 0.3939230 0.4289429 0.4327570 0.4614232 0.4883772 0.4923207 0.5049272 0.5060152 0.6002966 0.6087525 0.6420264 0.6638964 0.8104927 0.8265267 0.8369162 0.8420966 0.8448607 0.8498840 0.8543054 0.8572860 0.8615399 0.8669257 0.8677358 0.8708116 0.8744181 0.8857197 0.8930955 0.9144197 0.9466765 0.9644878 0.9764254 1.0123440 1.0309884 1.0481033 1.0552097 1.0834846 1.0998841 1.1134947 1.1653624 1.2267483 1.2442397 1.2896431 1.2951389 1.3938175 1.4086760 1.4658882 1.5029735 1.5386271 1.6229613 1.6268857 1.6697408 1.7117236 1.7428195 1.7756147 1.8025928 1.8163665 1.8267037 1.8756472 1.8927007 1.9200080 1.9464513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.080 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 2127.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 828.157 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.18519 0.37037 0.50000 462 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472552 -3.3458923 -3.3447365 -3.3433853 -3.3373383 -3.3370512 -1.9684532 -1.9683589 -1.9680112 -1.9679987 -1.9678758 -1.9678698 -1.9676746 -1.9676703 -1.9668276 -1.9667772 -1.7210784 -1.7154627 -0.8066117 -0.7866858 -0.5514630 -0.5338704 -0.5269807 -0.5164643 -0.4399016 -0.4026297 -0.2052317 -0.1722377 0.2444306 0.2588698 0.3198651 0.3242819 0.3302890 0.3380926 0.3463376 0.3754115 0.3785381 0.3913969 0.3916024 0.4298657 0.4320492 0.4614930 0.4885186 0.4923054 0.5049024 0.5059128 0.6003095 0.6087006 0.6421502 0.6640619 0.8108756 0.8264480 0.8364724 0.8418925 0.8449375 0.8497706 0.8547675 0.8575221 0.8617257 0.8667146 0.8673581 0.8707855 0.8743021 0.8859803 0.8934269 0.9146743 0.9474249 0.9628412 0.9771666 1.0143114 1.0315892 1.0477109 1.0558884 1.0776122 1.0973481 1.1130181 1.1640017 1.2262564 1.2451203 1.2892932 1.2943784 1.3947919 1.4089231 1.4885524 1.4901161 1.5385481 1.6283508 1.6414299 1.6646968 1.7058979 1.7333493 1.7763405 1.8043214 1.8116234 1.8226551 1.8750022 1.8944603 1.9135993 1.9428334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1612.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 360.360 Mflops Seclr4(Backtransform (CPU)) : 0.520 48.077 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 4.9 K= 0.18519 0.40741 0.00000 463 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471229 -3.3461360 -3.3444977 -3.3435196 -3.3372986 -3.3370889 -1.9684388 -1.9683688 -1.9680186 -1.9680059 -1.9679040 -1.9678633 -1.9676685 -1.9676644 -1.9668093 -1.9667997 -1.7200080 -1.7159341 -0.8064022 -0.7923440 -0.5479597 -0.5350811 -0.5276289 -0.5186179 -0.4330817 -0.4060171 -0.1996110 -0.1737373 0.2551039 0.2565162 0.3098165 0.3101996 0.3345616 0.3431972 0.3578597 0.3626409 0.3892686 0.3975754 0.3978739 0.4195674 0.4387719 0.4551719 0.4862630 0.4899872 0.5021951 0.5026640 0.6012330 0.6062308 0.6420634 0.6545870 0.8114161 0.8210146 0.8395023 0.8405343 0.8423149 0.8470543 0.8542693 0.8560526 0.8611805 0.8659291 0.8710224 0.8723971 0.8758500 0.8835046 0.8963738 0.8967592 0.9414359 0.9495326 0.9847266 0.9894294 1.0446495 1.0516554 1.0652445 1.0952266 1.1350645 1.1630604 1.2171077 1.2424760 1.2469807 1.2812772 1.3007786 1.3206558 1.4133641 1.4137221 1.4663469 1.5416170 1.5777257 1.5844987 1.6938545 1.7165960 1.7327267 1.7929624 1.8144145 1.8616635 1.8873308 1.9061684 1.9162658 1.9736505 1.9806106 1.9953443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1857.413 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1044.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 365.393 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 4.9 K= 0.18519 0.40741 0.08333 464 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471228 -3.3461359 -3.3444979 -3.3435197 -3.3372981 -3.3370895 -1.9684401 -1.9683690 -1.9680191 -1.9680039 -1.9679061 -1.9678676 -1.9676655 -1.9676642 -1.9668090 -1.9668009 -1.7200081 -1.7159340 -0.8064028 -0.7923449 -0.5479893 -0.5350519 -0.5276181 -0.5186058 -0.4330985 -0.4060369 -0.1995287 -0.1737674 0.2525350 0.2573594 0.3097784 0.3125181 0.3343898 0.3435548 0.3577944 0.3628406 0.3892035 0.3957985 0.3985641 0.4199532 0.4386608 0.4552350 0.4863637 0.4900172 0.5021636 0.5026490 0.6010234 0.6061085 0.6418252 0.6550004 0.8111744 0.8215338 0.8391810 0.8408050 0.8429126 0.8473699 0.8542469 0.8556128 0.8612204 0.8659585 0.8706692 0.8725821 0.8754743 0.8835870 0.8946795 0.8993942 0.9423702 0.9500282 0.9845528 0.9899852 1.0434296 1.0516463 1.0649433 1.0949717 1.1322791 1.1589077 1.2145187 1.2309222 1.2499829 1.2816948 1.3088918 1.3278229 1.4077614 1.4220494 1.4697498 1.5430710 1.5799059 1.5855409 1.6942259 1.7130465 1.7337781 1.7922378 1.8159065 1.8571491 1.8761049 1.8987266 1.9232010 1.9698291 1.9759459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1093.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.200 319.369 Mflops Seclr4(Backtransform (CPU)) : 0.500 49.698 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 5.8 K= 0.18519 0.40741 0.16667 465 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471234 -3.3461357 -3.3444977 -3.3435193 -3.3372982 -3.3370899 -1.9684362 -1.9683687 -1.9680166 -1.9680010 -1.9679041 -1.9678798 -1.9676649 -1.9676633 -1.9668160 -1.9667940 -1.7200079 -1.7159343 -0.8064059 -0.7923474 -0.5480686 -0.5349737 -0.5275869 -0.5185742 -0.4331442 -0.4060905 -0.1993021 -0.1738511 0.2486627 0.2566840 0.3119473 0.3166092 0.3339699 0.3440816 0.3576975 0.3636663 0.3889813 0.3928989 0.3984028 0.4209863 0.4383468 0.4554079 0.4866584 0.4900933 0.5020784 0.5026017 0.6005022 0.6057658 0.6413126 0.6559288 0.8109979 0.8226738 0.8387888 0.8409092 0.8443949 0.8484142 0.8539531 0.8549552 0.8613560 0.8659302 0.8703628 0.8727139 0.8747017 0.8840012 0.8937814 0.9029512 0.9437801 0.9524550 0.9839843 0.9913250 1.0400666 1.0521442 1.0639505 1.0943048 1.1246703 1.1466720 1.2026666 1.2287084 1.2453708 1.2814863 1.3164835 1.3522691 1.4044962 1.4314953 1.4814049 1.5465948 1.5845560 1.5906061 1.6943689 1.7050972 1.7357872 1.7898161 1.8196119 1.8378607 1.8676986 1.8823816 1.9181801 1.9615340 1.9827137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.2 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)) : 0.830 1186.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 457.642 Mflops Seclr4(Backtransform (CPU)) : 0.040 612.578 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.18519 0.40741 0.25000 466 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471233 -3.3461355 -3.3444972 -3.3435189 -3.3372973 -3.3370896 -1.9684322 -1.9683616 -1.9680097 -1.9679982 -1.9678841 -1.9678648 -1.9676618 -1.9676508 -1.9667998 -1.9667797 -1.7200075 -1.7159347 -0.8064081 -0.7923499 -0.5481751 -0.5348689 -0.5275417 -0.5185308 -0.4332062 -0.4061634 -0.1989884 -0.1739692 0.2449389 0.2546062 0.3156667 0.3216752 0.3333662 0.3438010 0.3576952 0.3655914 0.3877178 0.3902244 0.3974218 0.4223713 0.4378908 0.4556466 0.4871001 0.4901709 0.5019731 0.5025138 0.5998873 0.6052704 0.6408585 0.6567928 0.8115559 0.8240564 0.8384860 0.8410129 0.8460908 0.8500033 0.8532571 0.8556622 0.8616480 0.8662436 0.8701687 0.8726448 0.8740392 0.8847212 0.8939659 0.9074378 0.9444066 0.9570491 0.9819141 0.9936042 1.0366146 1.0531114 1.0623231 1.0931456 1.1140174 1.1298128 1.1918815 1.2309914 1.2407021 1.2805679 1.3184484 1.3807840 1.4043509 1.4410720 1.5009180 1.5500900 1.5912989 1.6005574 1.6869517 1.7017262 1.7380475 1.7835515 1.8163247 1.8242904 1.8457065 1.8784991 1.9070820 1.9478005 1.9862184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.0 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6606.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1598.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 530.670 Mflops Seclr4(Backtransform (CPU)) : 0.060 410.029 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.18519 0.40741 0.33333 467 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471234 -3.3461357 -3.3444972 -3.3435190 -3.3372975 -3.3370900 -1.9684331 -1.9683607 -1.9680176 -1.9679986 -1.9678839 -1.9678694 -1.9676651 -1.9676539 -1.9668048 -1.9667845 -1.7200073 -1.7159350 -0.8064117 -0.7923525 -0.5482797 -0.5347687 -0.5274948 -0.5184885 -0.4332686 -0.4062370 -0.1986707 -0.1740919 0.2419908 0.2521832 0.3198789 0.3269865 0.3324439 0.3424293 0.3577698 0.3686250 0.3838574 0.3898308 0.3958459 0.4237522 0.4373845 0.4558766 0.4875946 0.4902005 0.5018653 0.5023900 0.5993828 0.6047282 0.6406084 0.6572596 0.8128284 0.8251014 0.8378336 0.8408523 0.8468708 0.8505728 0.8531486 0.8563612 0.8618539 0.8662878 0.8699244 0.8718448 0.8733770 0.8852432 0.8949392 0.9114104 0.9450042 0.9612253 0.9779457 0.9967422 1.0356984 1.0536572 1.0601945 1.0896713 1.1025062 1.1158209 1.1850383 1.2311571 1.2398318 1.2794797 1.3179002 1.3938677 1.4124320 1.4568813 1.5194786 1.5522574 1.6038444 1.6121260 1.6746230 1.7009611 1.7399537 1.7691308 1.8039974 1.8186289 1.8278965 1.8800641 1.8998763 1.9356925 1.9563475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 3.6 Wall Time for VxV (hns) : 0.2 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2777.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1282.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 458.190 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.0, HORB = 0.0, DIAG = 3.9 K= 0.18519 0.40741 0.41667 468 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471239 -3.3461360 -3.3444972 -3.3435188 -3.3372983 -3.3370897 -1.9684321 -1.9683640 -1.9680157 -1.9680140 -1.9678748 -1.9678735 -1.9676646 -1.9676546 -1.9668139 -1.9667848 -1.7200070 -1.7159355 -0.8064149 -0.7923538 -0.5483543 -0.5346988 -0.5274587 -0.5184583 -0.4333155 -0.4062908 -0.1984348 -0.1741852 0.2401417 0.2503393 0.3238663 0.3306662 0.3317392 0.3405679 0.3579008 0.3721452 0.3796000 0.3901363 0.3941322 0.4247855 0.4369676 0.4560438 0.4880125 0.4901804 0.5017808 0.5022816 0.5990899 0.6043022 0.6405333 0.6573780 0.8143733 0.8255404 0.8371417 0.8408983 0.8469976 0.8501139 0.8541996 0.8572284 0.8620320 0.8661688 0.8693595 0.8713541 0.8730805 0.8854734 0.8964538 0.9139029 0.9467346 0.9614352 0.9756225 0.9994881 1.0377869 1.0534528 1.0579815 1.0826408 1.0937688 1.1098803 1.1812074 1.2300161 1.2409815 1.2786585 1.3167673 1.3953214 1.4194870 1.4808763 1.5236497 1.5551442 1.6218328 1.6238932 1.6645531 1.6953046 1.7343252 1.7610419 1.7944027 1.8016495 1.8297995 1.8826873 1.8988683 1.9252203 1.9321225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 2994.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1300.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 400.425 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 4.2 K= 0.18519 0.40741 0.50000 469 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471235 -3.3461360 -3.3444971 -3.3435188 -3.3372978 -3.3370900 -1.9684308 -1.9683583 -1.9680177 -1.9679990 -1.9678727 -1.9678694 -1.9676636 -1.9676532 -1.9668187 -1.9667709 -1.7200069 -1.7159356 -0.8064154 -0.7923544 -0.5483812 -0.5346733 -0.5274446 -0.5184470 -0.4333322 -0.4063101 -0.1983477 -0.1742198 0.2395171 0.2496587 0.3263141 0.3292816 0.3336493 0.3394620 0.3579866 0.3755556 0.3759104 0.3904597 0.3932335 0.4251735 0.4368039 0.4561062 0.4881832 0.4901582 0.5017528 0.5022436 0.5989992 0.6041423 0.6405260 0.6573811 0.8151884 0.8256927 0.8369228 0.8409521 0.8472004 0.8499512 0.8547601 0.8575681 0.8622881 0.8662929 0.8690719 0.8712525 0.8731175 0.8856283 0.8974352 0.9146317 0.9483776 0.9596628 0.9756413 1.0005413 1.0398414 1.0527854 1.0571323 1.0786157 1.0907613 1.1087110 1.1799570 1.2295300 1.2415390 1.2783707 1.3162576 1.3954461 1.4212755 1.4973706 1.5170214 1.5568744 1.6257772 1.6397595 1.6581184 1.6886211 1.7280785 1.7643614 1.7836885 1.8003931 1.8304105 1.8840710 1.9022780 1.9144285 1.9265397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1139.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 534.935 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.6 K= 0.18519 0.44444 0.00000 470 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469662 -3.3463686 -3.3442696 -3.3436768 -3.3372571 -3.3371294 -1.9684215 -1.9683650 -1.9680170 -1.9680121 -1.9679053 -1.9678705 -1.9676707 -1.9676668 -1.9668068 -1.9667985 -1.7189961 -1.7165274 -0.8054454 -0.7970846 -0.5448478 -0.5365712 -0.5270021 -0.5208969 -0.4268336 -0.4104371 -0.1929120 -0.1770735 0.2517857 0.2531010 0.3099939 0.3102537 0.3378028 0.3423081 0.3662252 0.3664380 0.3928356 0.3975679 0.3976305 0.4142224 0.4417025 0.4508526 0.4864701 0.4887190 0.4983388 0.4996794 0.6017210 0.6042984 0.6433460 0.6510529 0.8117454 0.8175342 0.8393274 0.8401591 0.8439769 0.8464883 0.8540514 0.8559260 0.8619262 0.8645644 0.8712124 0.8722881 0.8782016 0.8839454 0.8941002 0.8962827 0.9425301 0.9459337 0.9798667 0.9859894 1.0503582 1.0623932 1.0636260 1.0899148 1.1379565 1.1577689 1.2288666 1.2466543 1.2493621 1.2701822 1.3121742 1.3331326 1.4058908 1.4066356 1.4960253 1.5529777 1.5726101 1.6169228 1.6780006 1.6942218 1.7074881 1.7596777 1.8296423 1.8551685 1.8905875 1.9065991 1.9405769 1.9801274 1.9927728 1.9984979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.8 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)) : 0.820 1223.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 504.656 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.325 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.18519 0.44444 0.08333 471 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469666 -3.3463686 -3.3442693 -3.3436767 -3.3372563 -3.3371303 -1.9684182 -1.9683706 -1.9680221 -1.9680102 -1.9678976 -1.9678777 -1.9676690 -1.9676621 -1.9668081 -1.9668001 -1.7189962 -1.7165273 -0.8054460 -0.7970862 -0.5448701 -0.5365631 -0.5269812 -0.5208789 -0.4268531 -0.4104582 -0.1928437 -0.1770773 0.2498310 0.2529519 0.3106185 0.3125219 0.3377134 0.3426052 0.3662508 0.3664309 0.3926505 0.3958731 0.3983275 0.4144708 0.4416610 0.4509138 0.4865779 0.4887967 0.4983264 0.4996570 0.6014068 0.6040681 0.6430929 0.6512615 0.8119013 0.8182488 0.8390879 0.8400358 0.8448327 0.8469584 0.8540405 0.8555942 0.8619356 0.8644849 0.8710552 0.8724009 0.8778296 0.8838406 0.8938939 0.8976458 0.9433073 0.9466317 0.9802748 0.9859262 1.0497623 1.0617087 1.0635770 1.0892368 1.1347744 1.1534452 1.2291562 1.2357499 1.2496571 1.2702162 1.3203978 1.3398098 1.4010542 1.4163670 1.4979736 1.5553746 1.5752709 1.6163867 1.6778457 1.6946217 1.7061217 1.7595567 1.8295022 1.8544350 1.8746687 1.9006962 1.9418485 1.9810427 1.9900698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2102.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 1029.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 500.137 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.979 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.5, HORB = 0.0, DIAG = 3.9 K= 0.18519 0.44444 0.16667 472 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469666 -3.3463684 -3.3442692 -3.3436771 -3.3372564 -3.3371302 -1.9684216 -1.9683767 -1.9680145 -1.9680097 -1.9678915 -1.9678806 -1.9676698 -1.9676658 -1.9668136 -1.9667949 -1.7189961 -1.7165276 -0.8054488 -0.7970889 -0.5449309 -0.5365421 -0.5269213 -0.5208320 -0.4269068 -0.4105146 -0.1926555 -0.1770886 0.2462240 0.2511782 0.3138446 0.3169984 0.3375044 0.3431865 0.3663563 0.3665855 0.3917605 0.3935642 0.3981239 0.4151386 0.4415464 0.4510845 0.4868970 0.4889891 0.4982940 0.4995832 0.6005686 0.6034281 0.6425079 0.6516597 0.8125051 0.8199625 0.8387106 0.8398810 0.8463544 0.8483127 0.8539496 0.8547984 0.8618869 0.8644679 0.8705549 0.8726167 0.8769987 0.8836872 0.8941528 0.9005852 0.9444281 0.9492531 0.9814279 0.9855834 1.0473906 1.0604710 1.0634355 1.0876157 1.1260266 1.1415266 1.2193515 1.2333387 1.2444222 1.2693909 1.3302679 1.3588271 1.4011122 1.4316763 1.5043375 1.5624093 1.5828934 1.6149244 1.6767431 1.6949560 1.7033166 1.7582019 1.8294786 1.8448814 1.8558671 1.8792494 1.9358016 1.9729941 1.9957022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 3.6 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)) : 1.030 967.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 370.289 Mflops Seclr4(Backtransform (CPU)) : 0.130 190.004 Mflops TIME HAMILT (CPU) = 1.8, HNS = 4.0, HORB = 0.0, DIAG = 4.8 K= 0.18519 0.44444 0.25000 473 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469668 -3.3463685 -3.3442687 -3.3436768 -3.3372557 -3.3371301 -1.9684176 -1.9683766 -1.9680143 -1.9680007 -1.9678826 -1.9678686 -1.9676681 -1.9676612 -1.9667949 -1.9667875 -1.7189958 -1.7165278 -0.8054514 -0.7970910 -0.5450120 -0.5365143 -0.5268387 -0.5207678 -0.4269785 -0.4105912 -0.1923954 -0.1771063 0.2424527 0.2483082 0.3186211 0.3225780 0.3371645 0.3433841 0.3664364 0.3675226 0.3888180 0.3922391 0.3972668 0.4160093 0.4413901 0.4513175 0.4873776 0.4892221 0.4982667 0.4994692 0.5995130 0.6025245 0.6418990 0.6519033 0.8139877 0.8218208 0.8384202 0.8398739 0.8482418 0.8501529 0.8532660 0.8549536 0.8621651 0.8648389 0.8702339 0.8725047 0.8763533 0.8840547 0.8953745 0.9046503 0.9450537 0.9534163 0.9816266 0.9860005 1.0437656 1.0592064 1.0634395 1.0859036 1.1136806 1.1258429 1.2088445 1.2360013 1.2388872 1.2683722 1.3339625 1.3745400 1.4126591 1.4493738 1.5165561 1.5733755 1.5943321 1.6133495 1.6728596 1.6926874 1.7027930 1.7534924 1.8222696 1.8305510 1.8364951 1.8672254 1.9252684 1.9601973 1.9989233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1769.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 772.731 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.18519 0.44444 0.33333 474 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469669 -3.3463683 -3.3442685 -3.3436766 -3.3372557 -3.3371302 -1.9684132 -1.9683731 -1.9680186 -1.9680014 -1.9678691 -1.9678657 -1.9676676 -1.9676604 -1.9668005 -1.9667858 -1.7189957 -1.7165280 -0.8054549 -0.7970940 -0.5450914 -0.5364887 -0.5267551 -0.5207044 -0.4270510 -0.4106675 -0.1921325 -0.1771273 0.2393321 0.2454254 0.3236960 0.3283443 0.3364979 0.3426604 0.3666949 0.3693933 0.3848206 0.3912239 0.3962097 0.4168377 0.4412335 0.4515491 0.4879327 0.4893846 0.4982591 0.4993197 0.5985526 0.6015885 0.6414364 0.6518725 0.8161567 0.8235115 0.8378768 0.8395588 0.8491887 0.8515574 0.8528061 0.8558403 0.8624680 0.8650016 0.8697976 0.8721174 0.8756028 0.8842397 0.8977444 0.9090515 0.9457910 0.9568814 0.9791477 0.9879889 1.0419010 1.0570967 1.0634942 1.0840181 1.1002885 1.1120401 1.2021717 1.2346075 1.2385240 1.2675670 1.3343416 1.3784545 1.4325281 1.4671166 1.5330017 1.5850999 1.6075682 1.6148547 1.6656421 1.6886703 1.7027953 1.7449630 1.8006772 1.8096638 1.8337594 1.8676684 1.9179226 1.9500667 1.9672472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5522.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1183.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 461.794 Mflops Seclr4(Backtransform (CPU)) : 0.510 48.335 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 4.3 K= 0.18519 0.44444 0.41667 475 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3469667 -3.3463690 -3.3442686 -3.3436768 -3.3372563 -3.3371300 -1.9684146 -1.9683705 -1.9680129 -1.9680055 -1.9678770 -1.9678752 -1.9676685 -1.9676596 -1.9668021 -1.9667814 -1.7189956 -1.7165283 -0.8054584 -0.7970968 -0.5451484 -0.5364718 -0.5266929 -0.5206588 -0.4271050 -0.4107242 -0.1919377 -0.1771450 0.2373210 0.2433625 0.3282863 0.3332081 0.3352102 0.3410603 0.3671368 0.3717928 0.3809745 0.3901541 0.3954435 0.4174267 0.4411164 0.4517186 0.4884371 0.4894072 0.4982789 0.4991786 0.5979153 0.6008755 0.6411677 0.6517015 0.8180519 0.8244979 0.8372278 0.8395167 0.8495133 0.8506389 0.8541708 0.8567310 0.8626784 0.8650176 0.8692693 0.8718580 0.8751180 0.8841877 0.9004219 0.9123656 0.9474543 0.9573986 0.9765791 0.9894240 1.0434815 1.0550485 1.0623271 1.0814211 1.0891277 1.1045353 1.1984977 1.2322672 1.2399658 1.2670694 1.3336950 1.3787703 1.4449814 1.4850956 1.5454996 1.5908517 1.6214015 1.6248152 1.6585056 1.6802529 1.7003089 1.7383149 1.7793453 1.7931783 1.8391028 1.8709509 1.9148503 1.9362154 1.9474103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1155.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 342.468 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.9 K= 0.18519 0.44444 0.50000 476 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3469667 -3.3463690 -3.3442687 -3.3436766 -3.3372561 -3.3371303 -1.9684148 -1.9683732 -1.9680199 -1.9679984 -1.9678790 -1.9678743 -1.9676666 -1.9676664 -1.9668131 -1.9667801 -1.7189955 -1.7165284 -0.8054601 -0.7970977 -0.5451693 -0.5364661 -0.5266700 -0.5206420 -0.4271246 -0.4107447 -0.1918659 -0.1771519 0.2366304 0.2426196 0.3312463 0.3331812 0.3360171 0.3396787 0.3674027 0.3732793 0.3789569 0.3896326 0.3951831 0.4176365 0.4410740 0.4517803 0.4886756 0.4893623 0.4982928 0.4991185 0.5976986 0.6006056 0.6410799 0.6516124 0.8189169 0.8247128 0.8370400 0.8393393 0.8495387 0.8502112 0.8547240 0.8571740 0.8628951 0.8651120 0.8691234 0.8716235 0.8749503 0.8843004 0.9015153 0.9135502 0.9489881 0.9560537 0.9759085 0.9897702 1.0458377 1.0536261 1.0612061 1.0801435 1.0845176 1.1026259 1.1973185 1.2315327 1.2404519 1.2668927 1.3333378 1.3786975 1.4484754 1.4939639 1.5487987 1.5917506 1.6262606 1.6386470 1.6541304 1.6707802 1.6986251 1.7376117 1.7687195 1.7882329 1.8423310 1.8727399 1.9152758 1.9249697 1.9439188 1.9970729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1718.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 841.353 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.18519 0.48148 0.00000 477 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467868 -3.3465867 -3.3440540 -3.3438563 -3.3372148 -3.3371712 -1.9683996 -1.9683711 -1.9680196 -1.9680163 -1.9678902 -1.9678871 -1.9676693 -1.9676548 -1.9668069 -1.9667993 -1.7180675 -1.7172407 -0.8036181 -0.8008454 -0.5417773 -0.5389327 -0.5253668 -0.5232208 -0.4209497 -0.4154573 -0.1867797 -0.1814460 0.2503999 0.2509182 0.3100862 0.3102527 0.3400011 0.3413804 0.3694160 0.3703352 0.3954695 0.3969774 0.4007830 0.4073149 0.4444977 0.4473976 0.4872421 0.4880673 0.4964558 0.4971883 0.6023093 0.6030973 0.6453945 0.6479905 0.8128463 0.8148243 0.8393501 0.8394835 0.8453238 0.8460583 0.8545599 0.8556525 0.8625593 0.8634475 0.8717208 0.8720855 0.8806401 0.8825075 0.8939971 0.8953851 0.9430349 0.9439040 0.9795754 0.9821695 1.0555559 1.0599563 1.0731358 1.0824001 1.1431880 1.1502412 1.2409794 1.2475339 1.2525222 1.2591585 1.3250575 1.3344328 1.3984620 1.4000353 1.5291502 1.5546657 1.5807182 1.6245564 1.6573826 1.6897590 1.7038927 1.7254196 1.8392455 1.8468782 1.8965711 1.9023356 1.9667958 1.9795433 1.9948828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1470.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.430 300.978 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 5.3 K= 0.18519 0.48148 0.08333 478 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467868 -3.3465865 -3.3440543 -3.3438558 -3.3372140 -3.3371720 -1.9684009 -1.9683767 -1.9680235 -1.9680148 -1.9678935 -1.9678792 -1.9676639 -1.9676594 -1.9668042 -1.9667976 -1.7180676 -1.7172406 -0.8036190 -0.8008455 -0.5417922 -0.5389385 -0.5253433 -0.5231990 -0.4209705 -0.4154784 -0.1867314 -0.1814226 0.2489723 0.2500552 0.3114304 0.3121198 0.3400296 0.3415488 0.3693606 0.3702943 0.3951012 0.3964287 0.4006882 0.4073672 0.4445168 0.4474502 0.4873609 0.4881874 0.4964268 0.4971586 0.6019466 0.6027702 0.6452252 0.6479874 0.8133417 0.8154285 0.8392591 0.8394993 0.8460447 0.8466926 0.8544197 0.8553118 0.8626292 0.8634223 0.8715338 0.8719760 0.8802800 0.8825080 0.8944421 0.8959744 0.9438135 0.9446174 0.9798012 0.9822343 1.0553316 1.0599270 1.0721530 1.0814164 1.1396067 1.1462441 1.2404677 1.2448971 1.2468989 1.2581207 1.3320746 1.3408662 1.3991440 1.4058647 1.5315619 1.5570133 1.5826849 1.6252311 1.6566600 1.6886904 1.7039030 1.7250948 1.8386762 1.8464374 1.8824093 1.8922880 1.9675754 1.9828339 1.9956785 1.9989187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2579.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1130.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 402.808 Mflops Seclr4(Backtransform (CPU)) : 0.060 409.968 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 4.4 K= 0.18519 0.48148 0.16667 479 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467869 -3.3465867 -3.3440542 -3.3438560 -3.3372143 -3.3371718 -1.9684010 -1.9683795 -1.9680172 -1.9680128 -1.9678873 -1.9678847 -1.9676698 -1.9676601 -1.9668083 -1.9667918 -1.7180677 -1.7172407 -0.8036215 -0.8008481 -0.5418325 -0.5389542 -0.5252774 -0.5231393 -0.4210271 -0.4155358 -0.1865990 -0.1813589 0.2457825 0.2474578 0.3154378 0.3165541 0.3400948 0.3419088 0.3692711 0.3702250 0.3938491 0.3950324 0.4004097 0.4075176 0.4445692 0.4475966 0.4877077 0.4885133 0.4963510 0.4970666 0.6009764 0.6018881 0.6447978 0.6479068 0.8146395 0.8172200 0.8388548 0.8391789 0.8477834 0.8482645 0.8541018 0.8545907 0.8625850 0.8634154 0.8710376 0.8718298 0.8799403 0.8822839 0.8956900 0.8980284 0.9453355 0.9468658 0.9805615 0.9822348 1.0539673 1.0592411 1.0703568 1.0793361 1.1297639 1.1353502 1.2322493 1.2398297 1.2437015 1.2566515 1.3422603 1.3533768 1.4078009 1.4201988 1.5383921 1.5639840 1.5886564 1.6272255 1.6546304 1.6856512 1.7033248 1.7231591 1.8373487 1.8443171 1.8571823 1.8683945 1.9563992 1.9713096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3323.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1533.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 404.054 Mflops Seclr4(Backtransform (CPU)) : 0.600 40.752 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 4.7 K= 0.18519 0.48148 0.25000 480 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467871 -3.3465865 -3.3440543 -3.3438555 -3.3372136 -3.3371718 -1.9683938 -1.9683757 -1.9680140 -1.9680130 -1.9678813 -1.9678683 -1.9676695 -1.9676684 -1.9667913 -1.9667891 -1.7180676 -1.7172408 -0.8036255 -0.8008513 -0.5418865 -0.5389756 -0.5251865 -0.5230580 -0.4211041 -0.4156138 -0.1864168 -0.1812726 0.2421184 0.2440780 0.3208885 0.3222692 0.3400591 0.3421086 0.3693553 0.3702803 0.3915813 0.3932443 0.4000489 0.4077288 0.4446441 0.4477970 0.4882128 0.4889565 0.4962512 0.4969272 0.5997036 0.6006869 0.6442740 0.6476756 0.8167996 0.8194682 0.8384900 0.8389514 0.8498667 0.8504545 0.8534996 0.8541163 0.8628066 0.8636511 0.8707081 0.8715029 0.8795281 0.8822946 0.8981352 0.9014580 0.9468432 0.9498497 0.9813369 0.9823080 1.0508837 1.0569347 1.0697895 1.0778586 1.1162263 1.1208139 1.2233925 1.2334136 1.2448150 1.2561816 1.3471663 1.3607336 1.4271703 1.4409592 1.5494143 1.5751927 1.5987301 1.6305483 1.6516178 1.6808959 1.7003555 1.7176361 1.8273422 1.8310372 1.8398177 1.8528337 1.9451937 1.9597936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1703.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 518.660 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 3.3 K= 0.18519 0.48148 0.33333 481 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467870 -3.3465865 -3.3440539 -3.3438559 -3.3372134 -3.3371717 -1.9683926 -1.9683718 -1.9680143 -1.9680016 -1.9678713 -1.9678711 -1.9676751 -1.9676660 -1.9667996 -1.9667880 -1.7180676 -1.7172408 -0.8036294 -0.8008552 -0.5419396 -0.5389966 -0.5250960 -0.5229773 -0.4211813 -0.4156922 -0.1862336 -0.1811872 0.2389315 0.2409572 0.3265147 0.3281286 0.3396308 0.3417076 0.3697599 0.3706611 0.3888169 0.3912031 0.3997313 0.4079404 0.4447193 0.4480017 0.4887788 0.4893720 0.4961625 0.4967431 0.5984835 0.5994861 0.6437861 0.6473307 0.8191567 0.8215597 0.8379678 0.8386022 0.8508231 0.8521563 0.8531317 0.8547701 0.8631163 0.8639026 0.8701166 0.8709988 0.8793208 0.8822193 0.9015119 0.9055492 0.9482243 0.9522185 0.9805187 0.9829581 1.0481700 1.0539384 1.0698898 1.0771554 1.1023632 1.1070321 1.2175149 1.2287508 1.2458679 1.2561381 1.3482279 1.3625735 1.4495513 1.4622418 1.5640461 1.5900243 1.6118296 1.6347210 1.6480689 1.6748620 1.6925989 1.7088831 1.8019205 1.8051214 1.8422830 1.8540573 1.9380261 1.9513055 1.9842644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1639.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 569.801 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 3.1 K= 0.18519 0.48148 0.41667 482 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3467870 -3.3465870 -3.3440542 -3.3438560 -3.3372140 -3.3371717 -1.9684059 -1.9683807 -1.9680161 -1.9680113 -1.9678805 -1.9678732 -1.9676768 -1.9676666 -1.9668003 -1.9667930 -1.7180676 -1.7172411 -0.8036327 -0.8008585 -0.5419780 -0.5390125 -0.5250299 -0.5229191 -0.4212395 -0.4157503 -0.1860987 -0.1811259 0.2368156 0.2388146 0.3314530 0.3331462 0.3384533 0.3403803 0.3703170 0.3713709 0.3864007 0.3893688 0.3995256 0.4080868 0.4447759 0.4481487 0.4892683 0.4896158 0.4961164 0.4965670 0.5976214 0.5986021 0.6434433 0.6470150 0.8209653 0.8230043 0.8374660 0.8382513 0.8506623 0.8512774 0.8546007 0.8558346 0.8632702 0.8640080 0.8695573 0.8705438 0.8785761 0.8819571 0.9048085 0.9091329 0.9494236 0.9530255 0.9788811 0.9828197 1.0482848 1.0524825 1.0686548 1.0756058 1.0920198 1.0981455 1.2141864 1.2260323 1.2465503 1.2561611 1.3479260 1.3625290 1.4651587 1.4786004 1.5790953 1.6062225 1.6245272 1.6383221 1.6458544 1.6668930 1.6800244 1.7019791 1.7797927 1.7851605 1.8484366 1.8590179 1.9325758 1.9408387 1.9648247 1.9817292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2579.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1323.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.870 275.431 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 5.8 K= 0.18519 0.48148 0.50000 483 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3467871 -3.3465871 -3.3440537 -3.3438563 -3.3372144 -3.3371719 -1.9684089 -1.9683814 -1.9680107 -1.9680061 -1.9678847 -1.9678765 -1.9676726 -1.9676658 -1.9668045 -1.9667950 -1.7180676 -1.7172411 -0.8036329 -0.8008593 -0.5419919 -0.5390177 -0.5250062 -0.5228979 -0.4212605 -0.4157715 -0.1860492 -0.1811036 0.2360788 0.2380570 0.3346242 0.3352925 0.3374396 0.3387314 0.3706022 0.3717800 0.3853932 0.3885889 0.3994564 0.4081437 0.4447971 0.4482059 0.4895197 0.4896398 0.4961171 0.4964848 0.5973099 0.5982734 0.6433180 0.6468848 0.8216251 0.8234656 0.8372885 0.8382247 0.8505387 0.8509921 0.8552017 0.8562894 0.8634274 0.8640838 0.8693673 0.8703824 0.8785618 0.8818869 0.9062426 0.9105898 0.9502223 0.9527737 0.9780706 0.9824658 1.0496944 1.0522020 1.0671711 1.0741149 1.0884816 1.0954855 1.2131383 1.2251346 1.2467734 1.2561966 1.3476827 1.3623678 1.4703601 1.4849911 1.5863656 1.6141973 1.6302071 1.6403558 1.6518292 1.6534997 1.6746537 1.6997020 1.7705967 1.7774812 1.8521154 1.8619099 1.9296737 1.9338643 1.9601754 1.9753831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4204.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1293.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 521.461 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.362 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.22222 0.22222 0.00000 484 MATRIX SIZE 1003 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3475464 -3.3454811 -3.3451310 -3.3430816 -3.3374533 -3.3369430 -1.9685056 -1.9684018 -1.9679892 -1.9679589 -1.9679319 -1.9678433 -1.9676915 -1.9676376 -1.9668181 -1.9667982 -1.7244991 -1.7145868 -0.8041779 -0.7644549 -0.5591138 -0.5331291 -0.5228602 -0.5120443 -0.4620872 -0.3963530 -0.2272841 -0.1690102 0.2706916 0.2840576 0.2920059 0.3128591 0.3192282 0.3205559 0.3564035 0.3567256 0.3690309 0.3922867 0.4051214 0.4161407 0.4320184 0.4824486 0.4898925 0.5040267 0.5089647 0.5216577 0.5956833 0.6284804 0.6499466 0.6711188 0.8184700 0.8207140 0.8345414 0.8415100 0.8478124 0.8487126 0.8558667 0.8563756 0.8631762 0.8642435 0.8690894 0.8716628 0.8731770 0.8826629 0.8838339 0.9179584 0.9433832 0.9868611 0.9962415 1.0127249 1.0139454 1.0363054 1.0414610 1.0711070 1.1309302 1.1533354 1.1827174 1.2099958 1.2244387 1.2711449 1.2813409 1.3264027 1.3577054 1.3948844 1.4610548 1.4976714 1.6194901 1.6502256 1.6533319 1.6817373 1.7480706 1.7619097 1.7713678 1.8113525 1.9156554 1.9227265 1.9347910 1.9400610 1.9792106 1.9977667 1.9981296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1954.908 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1083.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.690 360.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 4.8 K= 0.22222 0.22222 0.08333 485 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475462 -3.3454810 -3.3451313 -3.3430815 -3.3374529 -3.3369426 -1.9685019 -1.9683986 -1.9679698 -1.9679589 -1.9679272 -1.9678522 -1.9676749 -1.9676432 -1.9668005 -1.9667988 -1.7244989 -1.7145869 -0.8041768 -0.7644538 -0.5591695 -0.5330507 -0.5228624 -0.5120605 -0.4620835 -0.3963511 -0.2272285 -0.1690777 0.2702296 0.2845941 0.2923906 0.3129066 0.3181033 0.3208232 0.3508621 0.3619235 0.3699313 0.3924862 0.4046072 0.4161301 0.4319160 0.4824600 0.4901827 0.5040216 0.5089477 0.5216469 0.5956907 0.6283573 0.6502715 0.6720751 0.8173603 0.8212365 0.8349428 0.8420789 0.8477830 0.8487630 0.8559155 0.8562974 0.8627388 0.8641478 0.8698702 0.8718315 0.8726472 0.8827257 0.8838129 0.9170395 0.9456857 0.9876763 0.9937130 1.0066900 1.0182396 1.0352317 1.0453589 1.0719448 1.1270964 1.1577801 1.1688111 1.2051872 1.2337913 1.2694812 1.2906197 1.3260696 1.3574397 1.3896567 1.4726295 1.4982030 1.6153321 1.6477159 1.6595625 1.6843923 1.7447996 1.7635287 1.7706792 1.8135028 1.9018729 1.9143461 1.9269972 1.9521597 1.9757009 1.9957934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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)) : 0.110 3057.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1601.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 361.658 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 4.5 K= 0.22222 0.22222 0.16667 486 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475465 -3.3454808 -3.3451316 -3.3430817 -3.3374532 -3.3369434 -1.9685078 -1.9684010 -1.9679963 -1.9679517 -1.9679163 -1.9678581 -1.9676780 -1.9676431 -1.9668214 -1.9667972 -1.7244987 -1.7145876 -0.8041771 -0.7644535 -0.5593215 -0.5328387 -0.5228731 -0.5121095 -0.4620747 -0.3963472 -0.2270768 -0.1692633 0.2691572 0.2858768 0.2934851 0.3130614 0.3153032 0.3214041 0.3450609 0.3667184 0.3723108 0.3929761 0.4031672 0.4161032 0.4316295 0.4824779 0.4909908 0.5039995 0.5089038 0.5215823 0.5957047 0.6280115 0.6512139 0.6747336 0.8141712 0.8224788 0.8357457 0.8431827 0.8459799 0.8487817 0.8559830 0.8561404 0.8614418 0.8635899 0.8712035 0.8719059 0.8722363 0.8826123 0.8832654 0.9154744 0.9499988 0.9880454 0.9897951 0.9983829 1.0243370 1.0323059 1.0531017 1.0738329 1.1197686 1.1439930 1.1668594 1.1949968 1.2444614 1.2647567 1.3136572 1.3251017 1.3578831 1.3813021 1.4980316 1.4987292 1.6098662 1.6424272 1.6706265 1.6906096 1.7378709 1.7673370 1.7676717 1.8174831 1.8854486 1.8869666 1.9240275 1.9565679 1.9664781 1.9968665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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)) : 0.120 2777.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1612.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 488.400 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.5 K= 0.22222 0.22222 0.25000 487 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475459 -3.3454803 -3.3451313 -3.3430815 -3.3374538 -3.3369428 -1.9684990 -1.9683913 -1.9679815 -1.9679565 -1.9679127 -1.9678564 -1.9676727 -1.9676430 -1.9668212 -1.9668105 -1.7244979 -1.7145884 -0.8041767 -0.7644488 -0.5595252 -0.5325505 -0.5228861 -0.5121766 -0.4620603 -0.3963408 -0.2268673 -0.1695185 0.2680079 0.2873750 0.2951154 0.3116549 0.3133587 0.3222601 0.3394625 0.3707483 0.3755106 0.3934833 0.4011327 0.4160718 0.4312323 0.4825153 0.4921458 0.5039719 0.5088484 0.5214227 0.5957312 0.6275483 0.6526329 0.6784759 0.8101962 0.8249412 0.8362610 0.8440925 0.8441697 0.8498064 0.8559780 0.8560584 0.8606150 0.8624733 0.8699857 0.8731199 0.8743635 0.8827610 0.8830588 0.9151955 0.9516997 0.9829929 0.9922371 0.9934792 1.0282853 1.0312015 1.0610824 1.0761581 1.1127249 1.1190518 1.1770917 1.1829622 1.2507095 1.2578772 1.3237225 1.3351879 1.3664457 1.3760369 1.4983914 1.5255523 1.6100029 1.6396023 1.6784193 1.6969101 1.7329446 1.7601640 1.7726277 1.8164207 1.8597200 1.8786381 1.9178579 1.9442444 1.9531619 1.9999170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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 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) : 3.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1331.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 415.199 Mflops Seclr4(Backtransform (CPU)) : 0.080 315.005 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 4.2 K= 0.22222 0.22222 0.33333 488 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475459 -3.3454799 -3.3451316 -3.3430817 -3.3374534 -3.3369440 -1.9685019 -1.9683936 -1.9679937 -1.9679623 -1.9679163 -1.9678572 -1.9676772 -1.9676546 -1.9668364 -1.9668130 -1.7244972 -1.7145894 -0.8041751 -0.7644488 -0.5597256 -0.5322643 -0.5229005 -0.5122463 -0.4620484 -0.3963359 -0.2266557 -0.1697764 0.2671058 0.2887634 0.2969315 0.3080300 0.3138218 0.3232280 0.3344739 0.3738129 0.3788445 0.3935624 0.3991243 0.4160379 0.4308182 0.4825453 0.4933616 0.5039370 0.5087966 0.5211670 0.5957574 0.6270829 0.6541914 0.6823703 0.8062738 0.8276610 0.8356111 0.8415873 0.8450589 0.8508520 0.8559041 0.8559330 0.8594309 0.8608589 0.8691775 0.8745191 0.8767649 0.8822421 0.8823548 0.9157752 0.9484248 0.9813603 0.9893217 0.9977401 1.0235637 1.0388030 1.0677601 1.0779711 1.0966891 1.1071227 1.1718770 1.1871800 1.2499508 1.2540746 1.3222643 1.3406985 1.3736522 1.3913506 1.4967163 1.5439551 1.6163832 1.6472463 1.6790411 1.6988766 1.7350818 1.7501802 1.7768759 1.8017308 1.8385470 1.8845709 1.9087272 1.9286094 1.9442183 1.9895863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3343.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1355.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 381.008 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 4.4 K= 0.22222 0.22222 0.41667 489 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475460 -3.3454801 -3.3451305 -3.3430811 -3.3374530 -3.3369443 -1.9685019 -1.9683933 -1.9679920 -1.9679551 -1.9679114 -1.9678644 -1.9676690 -1.9676525 -1.9668336 -1.9668013 -1.7244965 -1.7145901 -0.8041732 -0.7644485 -0.5598699 -0.5320553 -0.5229100 -0.5122977 -0.4620396 -0.3963321 -0.2264994 -0.1699664 0.2665668 0.2898304 0.2984110 0.3052821 0.3143993 0.3240111 0.3307635 0.3757373 0.3816389 0.3928304 0.3979524 0.4160239 0.4305150 0.4825702 0.4943107 0.5039154 0.5087562 0.5209133 0.5957746 0.6267426 0.6554339 0.6853378 0.8035513 0.8302497 0.8346587 0.8390084 0.8460663 0.8522710 0.8562397 0.8566212 0.8582228 0.8594607 0.8691181 0.8766093 0.8785708 0.8814591 0.8815930 0.9166611 0.9442687 0.9806220 0.9895561 1.0023771 1.0187869 1.0476442 1.0711310 1.0790075 1.0793025 1.1036866 1.1640440 1.1954976 1.2428318 1.2557386 1.3211506 1.3405564 1.3735243 1.4153871 1.4948025 1.5481539 1.6263243 1.6680712 1.6732461 1.6986746 1.7345219 1.7460968 1.7780319 1.7802491 1.8231240 1.8991188 1.9047409 1.9173635 1.9395532 1.9692524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1619.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 411.687 Mflops Seclr4(Backtransform (CPU)) : 0.100 248.004 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 4.0 K= 0.22222 0.22222 0.50000 490 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3475454 -3.3454797 -3.3451303 -3.3430813 -3.3374530 -3.3369433 -1.9685010 -1.9683916 -1.9679993 -1.9679484 -1.9678855 -1.9678545 -1.9676650 -1.9676461 -1.9668319 -1.9668015 -1.7244963 -1.7145904 -0.8041728 -0.7644480 -0.5599225 -0.5319787 -0.5229137 -0.5123162 -0.4620363 -0.3963305 -0.2264418 -0.1700361 0.2663935 0.2902631 0.2989938 0.3042260 0.3147080 0.3243139 0.3293218 0.3763994 0.3828580 0.3921954 0.3976670 0.4160178 0.4303962 0.4825830 0.4946707 0.5039081 0.5087384 0.5208024 0.5957874 0.6266209 0.6559175 0.6864637 0.8024488 0.8317138 0.8342323 0.8375693 0.8466989 0.8531782 0.8566768 0.8569834 0.8576590 0.8588482 0.8692830 0.8778542 0.8798608 0.8806826 0.8807745 0.9169520 0.9427719 0.9802032 0.9901648 1.0049210 1.0162865 1.0553037 1.0649226 1.0760394 1.0793582 1.1025584 1.1611882 1.1990498 1.2396577 1.2562591 1.3207335 1.3402128 1.3737020 1.4253772 1.4939924 1.5471400 1.6320687 1.6687045 1.6814775 1.7041082 1.7231381 1.7487413 1.7667357 1.7817077 1.8163689 1.9043988 1.9068358 1.9168388 1.9378049 1.9556066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1651.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1113.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 496.755 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.22222 0.25926 0.00000 491 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475595 -3.3453944 -3.3452231 -3.3430742 -3.3374251 -3.3369682 -1.9684809 -1.9683824 -1.9679809 -1.9679687 -1.9679256 -1.9678418 -1.9676755 -1.9676400 -1.9668116 -1.9667923 -1.7235304 -1.7146338 -0.8056778 -0.7714099 -0.5590942 -0.5344588 -0.5245608 -0.5127871 -0.4535887 -0.3952540 -0.2219865 -0.1686447 0.2676110 0.2810998 0.2915948 0.3150308 0.3181813 0.3259853 0.3550474 0.3583415 0.3725886 0.3939766 0.4054754 0.4190761 0.4335143 0.4776923 0.4857086 0.5012884 0.5085874 0.5178709 0.5961774 0.6184402 0.6425831 0.6652756 0.8170124 0.8258974 0.8327210 0.8405897 0.8477841 0.8487875 0.8562102 0.8577107 0.8613377 0.8668826 0.8695894 0.8709179 0.8741669 0.8829177 0.8853736 0.9133734 0.9404315 0.9844058 0.9979718 1.0188383 1.0201547 1.0408996 1.0439265 1.0766377 1.1379801 1.1568389 1.1996670 1.2131683 1.2270461 1.2732649 1.2781033 1.3317426 1.3530777 1.3975977 1.4616020 1.5013968 1.6181048 1.6355799 1.6750350 1.7061100 1.7365899 1.7730047 1.7905682 1.8330595 1.8934175 1.9103901 1.9303139 1.9327382 1.9800478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 0.7 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)) : 0.680 1466.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 583.043 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.22222 0.25926 0.08333 492 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475591 -3.3453947 -3.3452226 -3.3430746 -3.3374250 -3.3369686 -1.9684812 -1.9683874 -1.9679929 -1.9679704 -1.9679267 -1.9678485 -1.9676768 -1.9676395 -1.9668082 -1.9667981 -1.7235304 -1.7146339 -0.8056777 -0.7714105 -0.5591470 -0.5343861 -0.5245654 -0.5127975 -0.4535852 -0.3952612 -0.2219171 -0.1687182 0.2665788 0.2821329 0.2922300 0.3142597 0.3180299 0.3260792 0.3506219 0.3625493 0.3733327 0.3941857 0.4048202 0.4190875 0.4333952 0.4777359 0.4859140 0.5012779 0.5085653 0.5178203 0.5961831 0.6184114 0.6428741 0.6661195 0.8158991 0.8258359 0.8331875 0.8412144 0.8476312 0.8484017 0.8561558 0.8575268 0.8611394 0.8657738 0.8706816 0.8709998 0.8737254 0.8826706 0.8851880 0.9127424 0.9430312 0.9844755 0.9955382 1.0137971 1.0239074 1.0425242 1.0443362 1.0779243 1.1337826 1.1595203 1.1824970 1.2113763 1.2340452 1.2731551 1.2904383 1.3314265 1.3527136 1.3928682 1.4726332 1.5011915 1.6141837 1.6400874 1.6754334 1.7067718 1.7348201 1.7744060 1.7881260 1.8346609 1.8914058 1.8962540 1.9217823 1.9459754 1.9784288 1.9957467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1325.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 303.979 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 5.3 K= 0.22222 0.25926 0.16667 493 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475594 -3.3453946 -3.3452223 -3.3430746 -3.3374253 -3.3369686 -1.9684774 -1.9683821 -1.9680009 -1.9679568 -1.9679148 -1.9678566 -1.9676743 -1.9676392 -1.9668154 -1.9667925 -1.7235300 -1.7146344 -0.8056780 -0.7714090 -0.5592901 -0.5341880 -0.5245770 -0.5128282 -0.4535764 -0.3952783 -0.2217265 -0.1689199 0.2643719 0.2843817 0.2939193 0.3120828 0.3178702 0.3263638 0.3448618 0.3676699 0.3753124 0.3946852 0.4029976 0.4191155 0.4330690 0.4778524 0.4865008 0.5012571 0.5085151 0.5176639 0.5962010 0.6183359 0.6437122 0.6684311 0.8129569 0.8266197 0.8342253 0.8425893 0.8472227 0.8480231 0.8565481 0.8571867 0.8608583 0.8642972 0.8709729 0.8725482 0.8734064 0.8820107 0.8851395 0.9120348 0.9485547 0.9838115 0.9908808 1.0077293 1.0290342 1.0400693 1.0503677 1.0812137 1.1257410 1.1486750 1.1723795 1.2026305 1.2420351 1.2692993 1.3201303 1.3305861 1.3526415 1.3853822 1.4946953 1.5030827 1.6102761 1.6451507 1.6771059 1.7094413 1.7306310 1.7760159 1.7829342 1.8357191 1.8790301 1.8845055 1.9093803 1.9527255 1.9754884 1.9939287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1646.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 704.491 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.25926 0.25000 494 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475588 -3.3453947 -3.3452218 -3.3430744 -3.3374259 -3.3369681 -1.9684759 -1.9683816 -1.9679941 -1.9679649 -1.9679087 -1.9678574 -1.9676680 -1.9676375 -1.9668126 -1.9668018 -1.7235293 -1.7146353 -0.8056790 -0.7714066 -0.5594828 -0.5339202 -0.5245922 -0.5128705 -0.4535632 -0.3953035 -0.2214631 -0.1691982 0.2621385 0.2868481 0.2960296 0.3092583 0.3178685 0.3268954 0.3392719 0.3722104 0.3780323 0.3951267 0.4004474 0.4191576 0.4326134 0.4779965 0.4873591 0.5012227 0.5084532 0.5173909 0.5962287 0.6182292 0.6449691 0.6715861 0.8093511 0.8281876 0.8346087 0.8438982 0.8456379 0.8491640 0.8563649 0.8568480 0.8603069 0.8630331 0.8703267 0.8732382 0.8756096 0.8816423 0.8850644 0.9125232 0.9522479 0.9800202 0.9897868 1.0041795 1.0330982 1.0384030 1.0566712 1.0853209 1.1166513 1.1239685 1.1738128 1.1966044 1.2467780 1.2636900 1.3287968 1.3423037 1.3651465 1.3811952 1.4958361 1.5273769 1.6117130 1.6469036 1.6792896 1.7135763 1.7270039 1.7687311 1.7828732 1.8283579 1.8606607 1.8823450 1.9058324 1.9412477 1.9674019 1.9977266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1629.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 461.794 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 3.6 K= 0.22222 0.25926 0.33333 495 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475589 -3.3453947 -3.3452219 -3.3430744 -3.3374251 -3.3369692 -1.9684741 -1.9683845 -1.9679974 -1.9679749 -1.9679027 -1.9678603 -1.9676679 -1.9676375 -1.9668200 -1.9667949 -1.7235287 -1.7146362 -0.8056783 -0.7714063 -0.5596724 -0.5336543 -0.5246084 -0.5129144 -0.4535515 -0.3953288 -0.2211968 -0.1694799 0.2604054 0.2890745 0.2977428 0.3068192 0.3180094 0.3276446 0.3343316 0.3757702 0.3810227 0.3947290 0.3982065 0.4192028 0.4321330 0.4781113 0.4882862 0.5011873 0.5083973 0.5170527 0.5962554 0.6181135 0.6463497 0.6747306 0.8061736 0.8300520 0.8340155 0.8433989 0.8453958 0.8505607 0.8562228 0.8567490 0.8595844 0.8617010 0.8694639 0.8747922 0.8778133 0.8809913 0.8845457 0.9138908 0.9503002 0.9784090 0.9909429 1.0037529 1.0314317 1.0427522 1.0621065 1.0894540 1.0989361 1.1107602 1.1684093 1.1993889 1.2487358 1.2581247 1.3271609 1.3432617 1.3775755 1.4001984 1.4924704 1.5468388 1.6196112 1.6527185 1.6784903 1.7152052 1.7270180 1.7587995 1.7824525 1.8073487 1.8473209 1.8903894 1.9072169 1.9266907 1.9582162 1.9890183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 90 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) : 3.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1325.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 602.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 830.003 Mflops TIME HAMILT (CPU) = 1.8, HNS = 3.3, HORB = 0.0, DIAG = 3.1 K= 0.22222 0.25926 0.41667 496 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475588 -3.3453950 -3.3452218 -3.3430745 -3.3374253 -3.3369687 -1.9684758 -1.9683853 -1.9679987 -1.9679768 -1.9678848 -1.9678579 -1.9676661 -1.9676417 -1.9668243 -1.9667903 -1.7235281 -1.7146368 -0.8056783 -0.7714054 -0.5598093 -0.5334610 -0.5246201 -0.5129471 -0.4535429 -0.3953474 -0.2209996 -0.1696884 0.2593493 0.2906812 0.2985225 0.3055122 0.3182629 0.3283573 0.3307171 0.3780551 0.3837598 0.3928220 0.3974682 0.4192400 0.4317692 0.4781883 0.4890092 0.5011613 0.5083559 0.5167511 0.5962758 0.6180304 0.6474496 0.6770148 0.8041015 0.8313056 0.8338639 0.8412346 0.8466276 0.8516761 0.8564596 0.8573534 0.8590405 0.8603474 0.8689709 0.8767625 0.8797670 0.8801382 0.8835639 0.9150727 0.9461897 0.9787109 0.9927802 1.0050775 1.0288610 1.0495257 1.0660097 1.0802229 1.0937570 1.1040632 1.1620300 1.2048395 1.2472741 1.2554724 1.3258114 1.3421456 1.3777157 1.4289428 1.4893946 1.5503678 1.6316535 1.6663282 1.6781356 1.7138058 1.7267114 1.7510730 1.7713649 1.7919603 1.8389075 1.9019375 1.9127817 1.9184463 1.9503642 1.9702998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 2222.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 656.814 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.22222 0.25926 0.50000 497 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475590 -3.3453944 -3.3452218 -3.3430750 -3.3374253 -3.3369689 -1.9684769 -1.9683865 -1.9680133 -1.9679657 -1.9678852 -1.9678675 -1.9676704 -1.9676417 -1.9668221 -1.9668028 -1.7235280 -1.7146371 -0.8056782 -0.7714053 -0.5598591 -0.5333907 -0.5246248 -0.5129593 -0.4535402 -0.3953543 -0.2209270 -0.1697649 0.2589966 0.2912759 0.2986386 0.3052113 0.3184143 0.3286614 0.3293231 0.3788509 0.3851264 0.3915426 0.3973720 0.4192570 0.4316275 0.4782150 0.4892901 0.5011509 0.5083368 0.5166241 0.5962819 0.6179952 0.6478690 0.6778491 0.8034455 0.8312832 0.8344219 0.8400089 0.8469650 0.8522528 0.8565325 0.8578080 0.8586661 0.8594305 0.8689524 0.8784174 0.8787400 0.8816435 0.8818690 0.9154680 0.9444519 0.9787856 0.9937201 1.0058904 1.0277338 1.0547136 1.0678056 1.0705506 1.0966590 1.1001904 1.1594980 1.2073749 1.2456294 1.2551729 1.3252831 1.3416265 1.3778598 1.4412667 1.4880734 1.5481385 1.6383886 1.6652267 1.6941392 1.7078343 1.7285247 1.7388161 1.7647586 1.7909737 1.8352138 1.9031337 1.9159076 1.9272676 1.9413423 1.9596320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1395.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 478.757 Mflops Seclr4(Backtransform (CPU)) : 0.030 820.057 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.7, HORB = 0.0, DIAG = 3.6 K= 0.22222 0.29630 0.00000 498 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475414 -3.3456575 -3.3449660 -3.3430977 -3.3373950 -3.3369963 -1.9684524 -1.9683657 -1.9679989 -1.9679840 -1.9679262 -1.9678531 -1.9676664 -1.9676411 -1.9668024 -1.9667872 -1.7225045 -1.7147481 -0.8070290 -0.7782987 -0.5580793 -0.5353654 -0.5261943 -0.5139319 -0.4456588 -0.3952605 -0.2160297 -0.1686197 0.2640117 0.2732159 0.2952890 0.3119512 0.3234983 0.3331605 0.3532872 0.3597628 0.3772682 0.3962995 0.4048389 0.4219300 0.4344841 0.4711193 0.4836374 0.4983523 0.5084917 0.5133574 0.5965072 0.6096744 0.6365651 0.6598958 0.8155426 0.8301699 0.8302749 0.8400038 0.8463782 0.8492926 0.8560869 0.8591487 0.8593001 0.8695240 0.8697057 0.8698471 0.8749036 0.8827077 0.8875960 0.9075550 0.9391006 0.9761131 1.0022730 1.0202673 1.0268979 1.0369719 1.0525446 1.0833951 1.1465997 1.1554777 1.2189551 1.2226061 1.2333536 1.2692667 1.2786838 1.3231399 1.3654888 1.4069692 1.4630382 1.5079666 1.6086088 1.6088930 1.7064206 1.7264681 1.7267435 1.7897968 1.8131268 1.8492128 1.8687162 1.9098188 1.9117752 1.9306194 1.9845577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2245.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 770.408 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.29630 0.08333 499 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475415 -3.3456574 -3.3449659 -3.3430977 -3.3373941 -3.3369968 -1.9684549 -1.9683634 -1.9679993 -1.9679809 -1.9679221 -1.9678477 -1.9676665 -1.9676451 -1.9668005 -1.9667924 -1.7225044 -1.7147481 -0.8070289 -0.7782983 -0.5581274 -0.5352995 -0.5261989 -0.5139366 -0.4456572 -0.3952711 -0.2159513 -0.1686917 0.2622194 0.2745654 0.2963763 0.3113676 0.3233846 0.3331286 0.3503359 0.3627536 0.3777853 0.3964500 0.4040989 0.4220078 0.4343646 0.4711880 0.4837626 0.4983435 0.5084729 0.5133049 0.5965058 0.6097121 0.6366515 0.6606531 0.8144384 0.8287677 0.8323702 0.8407320 0.8463532 0.8492883 0.8562739 0.8581753 0.8599553 0.8680190 0.8698031 0.8717444 0.8745925 0.8824209 0.8876296 0.9075707 0.9414711 0.9760212 0.9997632 1.0182790 1.0284479 1.0392165 1.0515599 1.0846481 1.1418337 1.1577480 1.1951642 1.2278911 1.2357771 1.2726924 1.2926652 1.3226283 1.3652944 1.4034632 1.4732286 1.5064044 1.6041524 1.6170212 1.7046872 1.7257456 1.7270471 1.7902413 1.8102235 1.8490015 1.8663941 1.8928328 1.9161421 1.9426806 1.9811527 1.9903495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.110 3012.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1743.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 453.887 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.7 K= 0.22222 0.29630 0.16667 500 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475415 -3.3456571 -3.3449659 -3.3430973 -3.3373942 -3.3369975 -1.9684505 -1.9683577 -1.9680033 -1.9679846 -1.9679192 -1.9678560 -1.9676687 -1.9676471 -1.9668099 -1.9667978 -1.7225041 -1.7147486 -0.8070300 -0.7782967 -0.5582583 -0.5351212 -0.5262110 -0.5139513 -0.4456530 -0.3953009 -0.2157359 -0.1688898 0.2588366 0.2767520 0.2992691 0.3099717 0.3231327 0.3330572 0.3455265 0.3676187 0.3791749 0.3967059 0.4020802 0.4222207 0.4340377 0.4713754 0.4841214 0.4983212 0.5084168 0.5131360 0.5965128 0.6098010 0.6369820 0.6626181 0.8118758 0.8286252 0.8340881 0.8421458 0.8464116 0.8488908 0.8561776 0.8571433 0.8602747 0.8662089 0.8698577 0.8728761 0.8747940 0.8818685 0.8876315 0.9082186 0.9468944 0.9755795 0.9938599 1.0145464 1.0332159 1.0429915 1.0492435 1.0876306 1.1338528 1.1515880 1.1738405 1.2219910 1.2418598 1.2701583 1.3208465 1.3273129 1.3654353 1.3983110 1.4928160 1.5060381 1.6040216 1.6270131 1.6991355 1.7239103 1.7293405 1.7881775 1.8045164 1.8430867 1.8596261 1.8857749 1.9067696 1.9541706 1.9771272 1.9893354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1733.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 658.699 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.29630 0.25000 501 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475413 -3.3456574 -3.3449656 -3.3430977 -3.3373947 -3.3369965 -1.9684547 -1.9683664 -1.9680040 -1.9679730 -1.9679018 -1.9678550 -1.9676669 -1.9676486 -1.9668056 -1.9667932 -1.7225035 -1.7147495 -0.8070315 -0.7782962 -0.5584350 -0.5348788 -0.5262283 -0.5139707 -0.4456472 -0.3953429 -0.2154379 -0.1691640 0.2556087 0.2783801 0.3029219 0.3086255 0.3228836 0.3330508 0.3406607 0.3724431 0.3811398 0.3963996 0.3995594 0.4225141 0.4335846 0.4716229 0.4846583 0.4982865 0.5083385 0.5128558 0.5965377 0.6099169 0.6376316 0.6650755 0.8091030 0.8291343 0.8349750 0.8438111 0.8461582 0.8488967 0.8558485 0.8570648 0.8602616 0.8648767 0.8698120 0.8731297 0.8766375 0.8812716 0.8873482 0.9100112 0.9514200 0.9751401 0.9876193 1.0129614 1.0385728 1.0460075 1.0472169 1.0912369 1.1256452 1.1284414 1.1673515 1.2196306 1.2451934 1.2659329 1.3189240 1.3547879 1.3745786 1.3971838 1.4920131 1.5281124 1.6080825 1.6371417 1.6910790 1.7222293 1.7338234 1.7788413 1.7979888 1.8326025 1.8488985 1.8867025 1.9012877 1.9446989 1.9769372 1.9964664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 3.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1436.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 443.413 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.4, HORB = 0.0, DIAG = 3.9 K= 0.22222 0.29630 0.33333 502 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475414 -3.3456571 -3.3449656 -3.3430980 -3.3373945 -3.3369970 -1.9684554 -1.9683681 -1.9680114 -1.9679832 -1.9678948 -1.9678608 -1.9676589 -1.9676438 -1.9668077 -1.9667876 -1.7225029 -1.7147502 -0.8070324 -0.7782961 -0.5586084 -0.5346398 -0.5262457 -0.5139918 -0.4456420 -0.3953846 -0.2151359 -0.1694423 0.2531247 0.2792453 0.3059180 0.3082378 0.3227859 0.3332188 0.3363314 0.3765375 0.3834405 0.3942027 0.3981901 0.4228261 0.4331139 0.4718524 0.4852456 0.4982488 0.5082661 0.5125125 0.5965722 0.6100207 0.6384984 0.6672539 0.8072295 0.8297161 0.8352228 0.8444044 0.8458063 0.8497978 0.8555943 0.8572211 0.8601941 0.8633339 0.8693864 0.8743932 0.8780772 0.8812324 0.8867739 0.9122855 0.9510558 0.9755314 0.9848974 1.0141344 1.0408780 1.0457534 1.0506614 1.0942548 1.1051140 1.1184971 1.1619523 1.2216596 1.2462744 1.2618101 1.3166784 1.3580475 1.3888855 1.4165844 1.4862397 1.5477099 1.6173831 1.6481656 1.6833374 1.7218840 1.7369840 1.7681699 1.7838949 1.8197344 1.8403639 1.8903828 1.9018808 1.9317279 1.9772822 1.9932878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1807.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 716.405 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.29630 0.41667 503 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475415 -3.3456571 -3.3449656 -3.3430980 -3.3373944 -3.3369974 -1.9684558 -1.9683695 -1.9680183 -1.9679903 -1.9678788 -1.9678622 -1.9676596 -1.9676429 -1.9668180 -1.9667859 -1.7225024 -1.7147508 -0.8070331 -0.7782962 -0.5587336 -0.5344663 -0.5262583 -0.5140074 -0.4456383 -0.3954154 -0.2149123 -0.1696488 0.2515945 0.2795312 0.3074423 0.3087609 0.3229446 0.3329457 0.3337506 0.3793399 0.3858174 0.3912219 0.3975576 0.4230696 0.4327630 0.4720113 0.4857171 0.4982207 0.5082157 0.5122158 0.5966041 0.6100987 0.6392713 0.6686512 0.8064105 0.8295100 0.8357236 0.8429560 0.8466080 0.8507284 0.8558114 0.8577410 0.8601143 0.8619729 0.8691458 0.8756791 0.8786491 0.8819876 0.8857772 0.9139528 0.9476920 0.9755852 0.9860406 1.0167452 1.0398721 1.0462295 1.0566158 1.0844663 1.0990637 1.1128241 1.1572165 1.2257005 1.2448953 1.2594046 1.3149448 1.3577090 1.3904426 1.4475187 1.4816822 1.5499617 1.6329148 1.6592921 1.6818686 1.7228843 1.7322352 1.7563584 1.7689083 1.8108197 1.8369142 1.8928442 1.9002340 1.9326135 1.9671713 1.9920894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2395.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1273.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 612.488 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.2 K= 0.22222 0.29630 0.50000 504 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475411 -3.3456582 -3.3449655 -3.3430982 -3.3373954 -3.3369973 -1.9684553 -1.9683703 -1.9680203 -1.9680049 -1.9678853 -1.9678655 -1.9676591 -1.9676455 -1.9668250 -1.9667941 -1.7225023 -1.7147511 -0.8070339 -0.7782957 -0.5587790 -0.5344038 -0.5262627 -0.5140138 -0.4456368 -0.3954267 -0.2148298 -0.1697254 0.2510807 0.2795703 0.3081856 0.3087726 0.3231114 0.3318507 0.3338000 0.3803777 0.3874395 0.3893292 0.3972666 0.4231610 0.4326330 0.4720657 0.4858915 0.4982089 0.5081941 0.5120947 0.5966173 0.6101235 0.6395811 0.6691187 0.8061258 0.8292221 0.8362996 0.8420917 0.8468900 0.8508116 0.8558552 0.8579245 0.8604381 0.8609724 0.8686870 0.8764948 0.8783395 0.8838323 0.8838924 0.9145013 0.9460850 0.9754221 0.9870074 1.0181489 1.0392499 1.0462773 1.0616172 1.0750342 1.1003585 1.1103445 1.1553511 1.2280117 1.2434057 1.2588107 1.3142740 1.3574488 1.3907610 1.4624155 1.4795012 1.5459901 1.6426622 1.6589864 1.6940741 1.7167833 1.7285749 1.7436740 1.7685395 1.8088532 1.8353062 1.8924096 1.8985149 1.9443177 1.9525687 1.9941404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1840.763 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1343.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 536.579 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.9, HORB = 0.0, DIAG = 3.4 K= 0.22222 0.33333 0.00000 505 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474934 -3.3459151 -3.3447145 -3.3431506 -3.3373614 -3.3370278 -1.9684415 -1.9683596 -1.9680148 -1.9679854 -1.9679215 -1.9678557 -1.9676589 -1.9676548 -1.9668083 -1.9667971 -1.7214530 -1.7149472 -0.8080778 -0.7848391 -0.5562626 -0.5358778 -0.5277221 -0.5154563 -0.4383396 -0.3963691 -0.2096059 -0.1691170 0.2599475 0.2652032 0.2986556 0.3094755 0.3291683 0.3419675 0.3517748 0.3612059 0.3825562 0.3987252 0.4033045 0.4241163 0.4350812 0.4645026 0.4822925 0.4954594 0.5081872 0.5083612 0.5960984 0.6026067 0.6326881 0.6548315 0.8142447 0.8271172 0.8338390 0.8396710 0.8456547 0.8492166 0.8557581 0.8577474 0.8602048 0.8686473 0.8704648 0.8719222 0.8751321 0.8823316 0.8898788 0.9013983 0.9395946 0.9672502 1.0057741 1.0120857 1.0343509 1.0395825 1.0595282 1.0880423 1.1523855 1.1551701 1.2253925 1.2345592 1.2530109 1.2652645 1.2797427 1.3150569 1.3829471 1.4203398 1.4654661 1.5179361 1.5825982 1.6014634 1.7019689 1.7380130 1.7501624 1.8016777 1.8306356 1.8390458 1.8585310 1.9000579 1.9159582 1.9374397 1.9783225 1.9997958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 0.9 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)) : 0.780 1278.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 410.289 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 4.2 K= 0.22222 0.33333 0.08333 506 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474935 -3.3459151 -3.3447146 -3.3431506 -3.3373606 -3.3370281 -1.9684453 -1.9683623 -1.9680116 -1.9679951 -1.9679215 -1.9678512 -1.9676785 -1.9676555 -1.9668018 -1.9667937 -1.7214531 -1.7149472 -0.8080785 -0.7848406 -0.5563051 -0.5358223 -0.5277258 -0.5154553 -0.4383416 -0.3963819 -0.2095239 -0.1691801 0.2573901 0.2667789 0.3000874 0.3093318 0.3290141 0.3418583 0.3501026 0.3631495 0.3828294 0.3987487 0.4025531 0.4243152 0.4349378 0.4645524 0.4823851 0.4954570 0.5081684 0.5083301 0.5960407 0.6026380 0.6325382 0.6554641 0.8132581 0.8271248 0.8347396 0.8403589 0.8453244 0.8494568 0.8555239 0.8572676 0.8604339 0.8686269 0.8695039 0.8726477 0.8749992 0.8821896 0.8898201 0.9022176 0.9414721 0.9670625 1.0030984 1.0130133 1.0331917 1.0414846 1.0588225 1.0887956 1.1472894 1.1569048 1.2048003 1.2363272 1.2507594 1.2708460 1.2965437 1.3150612 1.3829629 1.4182174 1.4745133 1.5139198 1.5880657 1.6029015 1.7012419 1.7351092 1.7511635 1.8003508 1.8309653 1.8378938 1.8534827 1.8878845 1.9206460 1.9484138 1.9689406 1.9937695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 3.110 318.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 396.808 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 6.6 K= 0.22222 0.33333 0.16667 507 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474936 -3.3459147 -3.3447144 -3.3431503 -3.3373605 -3.3370285 -1.9684346 -1.9683540 -1.9680065 -1.9679932 -1.9679115 -1.9678509 -1.9676757 -1.9676548 -1.9668090 -1.9667962 -1.7214527 -1.7149476 -0.8080798 -0.7848389 -0.5564212 -0.5356702 -0.5277350 -0.5154546 -0.4383448 -0.3964164 -0.2092981 -0.1693534 0.2531924 0.2683233 0.3039202 0.3092035 0.3286169 0.3414997 0.3467255 0.3672759 0.3835879 0.3983781 0.4007545 0.4248590 0.4345586 0.4646882 0.4826460 0.4954523 0.5081136 0.5082279 0.5959078 0.6027251 0.6322723 0.6570011 0.8112414 0.8276465 0.8362044 0.8419876 0.8453486 0.8494728 0.8552225 0.8567832 0.8607233 0.8679475 0.8689176 0.8732645 0.8756822 0.8822020 0.8895101 0.9044789 0.9461226 0.9670607 0.9970431 1.0136130 1.0340654 1.0438666 1.0572264 1.0907664 1.1394972 1.1518588 1.1788725 1.2385112 1.2470367 1.2711043 1.3105086 1.3357849 1.3835293 1.4157016 1.4933130 1.5081222 1.5986157 1.6089256 1.6985253 1.7284354 1.7537548 1.7948831 1.8273484 1.8365939 1.8406195 1.8816157 1.9108160 1.9601174 1.9705312 1.9874474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.800 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 442.080 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 3.9 K= 0.22222 0.33333 0.25000 508 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474933 -3.3459148 -3.3447139 -3.3431508 -3.3373611 -3.3370277 -1.9684354 -1.9683557 -1.9680130 -1.9679882 -1.9678924 -1.9678621 -1.9676733 -1.9676550 -1.9668059 -1.9667903 -1.7214522 -1.7149483 -0.8080820 -0.7848391 -0.5565779 -0.5354648 -0.5277476 -0.5154537 -0.4383500 -0.3964652 -0.2089858 -0.1695943 0.2493038 0.2686780 0.3084861 0.3101116 0.3280763 0.3407028 0.3432608 0.3720056 0.3846944 0.3960723 0.3995721 0.4256352 0.4340222 0.4648771 0.4830389 0.4954347 0.5080181 0.5080504 0.5957726 0.6028422 0.6321794 0.6586823 0.8096580 0.8281712 0.8371719 0.8440800 0.8453721 0.8493729 0.8546413 0.8569381 0.8609118 0.8664593 0.8692575 0.8729500 0.8767693 0.8822691 0.8892346 0.9076852 0.9501545 0.9685245 0.9887912 1.0148705 1.0373147 1.0455315 1.0552869 1.0930784 1.1291660 1.1345773 1.1662137 1.2407665 1.2454409 1.2689342 1.3084295 1.3676829 1.3888136 1.4176122 1.4916505 1.5267612 1.6055503 1.6229107 1.6921774 1.7227613 1.7572891 1.7851887 1.8079390 1.8317373 1.8411603 1.8790290 1.8975923 1.9594336 1.9612082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 3.1 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)) : 0.790 1246.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 538.292 Mflops Seclr4(Backtransform (CPU)) : 0.060 408.385 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.6, HORB = 0.0, DIAG = 3.4 K= 0.22222 0.33333 0.33333 509 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474933 -3.3459148 -3.3447139 -3.3431507 -3.3373608 -3.3370281 -1.9684375 -1.9683554 -1.9680118 -1.9679962 -1.9678808 -1.9678622 -1.9676710 -1.9676552 -1.9668105 -1.9667814 -1.7214517 -1.7149490 -0.8080835 -0.7848394 -0.5567318 -0.5352626 -0.5277592 -0.5154535 -0.4383555 -0.3965137 -0.2086688 -0.1698399 0.2463032 0.2682451 0.3104098 0.3140919 0.3276069 0.3385057 0.3415163 0.3764501 0.3859895 0.3926542 0.3986623 0.4264816 0.4334372 0.4650636 0.4834685 0.4954090 0.5077782 0.5079641 0.5956787 0.6029517 0.6323624 0.6599115 0.8092964 0.8283910 0.8372581 0.8450555 0.8456669 0.8494905 0.8546944 0.8575032 0.8609709 0.8652845 0.8692504 0.8734360 0.8776572 0.8829190 0.8887846 0.9110281 0.9504933 0.9720507 0.9816594 1.0184034 1.0387592 1.0479007 1.0539992 1.0946142 1.1086958 1.1251582 1.1600285 1.2413439 1.2480540 1.2653550 1.3058519 1.3762630 1.4019758 1.4359217 1.4842691 1.5464719 1.6145714 1.6389572 1.6830394 1.7208475 1.7574401 1.7773288 1.7835230 1.8257674 1.8420830 1.8746703 1.8911591 1.9443448 1.9608176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for legendre (hamilt) : 0.2 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 1.040 958.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 453.699 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 4.1 K= 0.22222 0.33333 0.41667 510 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474933 -3.3459159 -3.3447137 -3.3431510 -3.3373610 -3.3370284 -1.9684393 -1.9683623 -1.9680176 -1.9680073 -1.9678776 -1.9678638 -1.9676670 -1.9676646 -1.9668203 -1.9667834 -1.7214514 -1.7149495 -0.8080847 -0.7848402 -0.5568429 -0.5351168 -0.5277674 -0.5154540 -0.4383602 -0.3965502 -0.2084338 -0.1700233 0.2444383 0.2676520 0.3122320 0.3165249 0.3277578 0.3360806 0.3410588 0.3798141 0.3869291 0.3900614 0.3974743 0.4271732 0.4329519 0.4651979 0.4838138 0.4953811 0.5075463 0.5079084 0.5956393 0.6030246 0.6326487 0.6605306 0.8097099 0.8281379 0.8371826 0.8445607 0.8460490 0.8497905 0.8551954 0.8579113 0.8611252 0.8641705 0.8688008 0.8741662 0.8778803 0.8840578 0.8877978 0.9133444 0.9486890 0.9726315 0.9804157 1.0239635 1.0359074 1.0496646 1.0568592 1.0863909 1.0995867 1.1196494 1.1560353 1.2417652 1.2519849 1.2612409 1.3038758 1.3770687 1.4056321 1.4661882 1.4800087 1.5479886 1.6311626 1.6519337 1.6784078 1.7200965 1.7419331 1.7661659 1.7788107 1.8208088 1.8400479 1.8711077 1.8879983 1.9339051 1.9612489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 2.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2222.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1351.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 481.348 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.500 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.5, HORB = 0.0, DIAG = 3.7 K= 0.22222 0.33333 0.50000 511 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474936 -3.3459159 -3.3447135 -3.3431510 -3.3373610 -3.3370287 -1.9684393 -1.9683587 -1.9680261 -1.9680142 -1.9678742 -1.9678696 -1.9676674 -1.9676659 -1.9668249 -1.9667791 -1.7214512 -1.7149496 -0.8080854 -0.7848408 -0.5568830 -0.5350634 -0.5277710 -0.5154542 -0.4383616 -0.3965632 -0.2083471 -0.1700911 0.2438083 0.2673933 0.3133482 0.3167605 0.3281953 0.3350499 0.3409501 0.3812184 0.3866458 0.3897081 0.3967911 0.4274520 0.4327564 0.4652476 0.4839499 0.4953709 0.5074527 0.5078890 0.5956290 0.6030508 0.6327869 0.6606944 0.8101239 0.8279084 0.8372815 0.8440913 0.8462241 0.8499095 0.8554652 0.8580373 0.8613294 0.8635853 0.8687234 0.8744555 0.8778214 0.8852374 0.8869429 0.9141087 0.9477628 0.9716448 0.9814939 1.0299856 1.0307900 1.0495393 1.0615293 1.0773494 1.0997025 1.1176356 1.1546210 1.2420293 1.2548185 1.2583169 1.3031313 1.3771122 1.4063259 1.4752734 1.4859785 1.5418030 1.6425992 1.6532743 1.6843714 1.7165478 1.7285427 1.7615891 1.7812098 1.8193145 1.8385266 1.8690527 1.8868834 1.9308378 1.9615627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 532.269 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.1, HORB = 0.0, DIAG = 3.3 K= 0.22222 0.37037 0.00000 512 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474154 -3.3461646 -3.3444703 -3.3432328 -3.3373258 -3.3370612 -1.9684263 -1.9683539 -1.9680286 -1.9679998 -1.9679092 -1.9678578 -1.9676696 -1.9676654 -1.9668090 -1.9667964 -1.7204077 -1.7152462 -0.8086694 -0.7908077 -0.5538423 -0.5363371 -0.5288589 -0.5173228 -0.4316054 -0.3984918 -0.2029562 -0.1703191 0.2557128 0.2580922 0.3012029 0.3077197 0.3346484 0.3502266 0.3522541 0.3631043 0.3880412 0.4007946 0.4011427 0.4243763 0.4360155 0.4584091 0.4814589 0.4928543 0.5033715 0.5072264 0.5948655 0.5972964 0.6311786 0.6501493 0.8133491 0.8237059 0.8367710 0.8395615 0.8449619 0.8491640 0.8550779 0.8568487 0.8612547 0.8674038 0.8713182 0.8738106 0.8754438 0.8820617 0.8921308 0.8963580 0.9412612 0.9592187 1.0009746 1.0067129 1.0427330 1.0453074 1.0644196 1.0896286 1.1494103 1.1613581 1.2306481 1.2423768 1.2634628 1.2680125 1.2835064 1.3156133 1.4026300 1.4311580 1.4686440 1.5338154 1.5628813 1.5987047 1.6866805 1.7379726 1.7726039 1.7915491 1.8086431 1.8427829 1.8740217 1.8983197 1.9196551 1.9487810 1.9699521 1.9997646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.100 3323.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1661.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.470 297.391 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 5.2 K= 0.22222 0.37037 0.08333 513 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474153 -3.3461648 -3.3444706 -3.3432325 -3.3373253 -3.3370613 -1.9684312 -1.9683575 -1.9680152 -1.9680046 -1.9679096 -1.9678580 -1.9676709 -1.9676667 -1.9668040 -1.9667880 -1.7204078 -1.7152462 -0.8086698 -0.7908070 -0.5538787 -0.5362968 -0.5288560 -0.5173170 -0.4316107 -0.3985052 -0.2028757 -0.1703660 0.2526315 0.2596489 0.3028488 0.3081330 0.3344775 0.3493970 0.3522228 0.3642423 0.3880959 0.4000149 0.4010853 0.4246871 0.4358718 0.4584201 0.4815444 0.4928778 0.5033700 0.5072085 0.5946767 0.5972713 0.6308648 0.6505999 0.8125630 0.8242917 0.8373749 0.8402178 0.8449277 0.8494409 0.8549376 0.8565814 0.8612514 0.8674128 0.8707549 0.8740428 0.8753030 0.8821658 0.8914664 0.8977527 0.9428490 0.9591578 1.0009704 1.0058314 1.0399590 1.0478650 1.0641201 1.0898894 1.1465419 1.1593921 1.2161141 1.2371580 1.2610207 1.2735732 1.2993480 1.3189448 1.4026869 1.4303691 1.4763690 1.5264447 1.5730584 1.5994773 1.6870637 1.7348137 1.7729561 1.7900707 1.8094173 1.8427586 1.8645997 1.8908936 1.9226460 1.9479933 1.9722188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2533.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1317.397 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 818.259 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.5 K= 0.22222 0.37037 0.16667 514 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474153 -3.3461645 -3.3444704 -3.3432322 -3.3373251 -3.3370616 -1.9684258 -1.9683487 -1.9680124 -1.9680046 -1.9678999 -1.9678555 -1.9676663 -1.9676650 -1.9668101 -1.9667884 -1.7204075 -1.7152465 -0.8086714 -0.7908071 -0.5539783 -0.5361867 -0.5288487 -0.5173021 -0.4316240 -0.3985412 -0.2026542 -0.1704957 0.2481170 0.2601502 0.3071732 0.3095212 0.3340035 0.3471968 0.3520755 0.3673082 0.3882666 0.3977099 0.4009080 0.4255631 0.4354507 0.4584609 0.4817952 0.4929338 0.5033477 0.5071688 0.5941979 0.5972020 0.6301709 0.6516010 0.8113420 0.8256181 0.8384457 0.8421209 0.8445191 0.8499415 0.8545253 0.8564760 0.8614599 0.8676374 0.8700178 0.8737357 0.8757000 0.8827311 0.8908586 0.9010905 0.9465653 0.9596302 0.9985525 1.0049967 1.0378410 1.0503816 1.0633074 1.0906893 1.1390961 1.1510463 1.1915661 1.2403444 1.2539743 1.2766882 1.3074132 1.3458844 1.4029932 1.4299978 1.4953577 1.5160842 1.5919035 1.6017606 1.6877336 1.7264005 1.7738953 1.7862674 1.8108696 1.8330571 1.8569993 1.8765014 1.9136752 1.9453393 1.9891425 1.9952034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 1.050 949.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 407.772 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 4.4 K= 0.22222 0.37037 0.25000 515 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474156 -3.3461645 -3.3444705 -3.3432327 -3.3373253 -3.3370615 -1.9684316 -1.9683524 -1.9680223 -1.9680010 -1.9678915 -1.9678669 -1.9676751 -1.9676657 -1.9668039 -1.9667900 -1.7204072 -1.7152471 -0.8086745 -0.7908086 -0.5541133 -0.5360394 -0.5288380 -0.5172820 -0.4316417 -0.3985918 -0.2023481 -0.1706768 0.2438915 0.2592413 0.3109543 0.3138357 0.3332456 0.3442506 0.3517863 0.3715215 0.3884495 0.3944606 0.4002566 0.4268636 0.4347834 0.4585212 0.4821673 0.4929852 0.5032727 0.5071082 0.5936094 0.5970924 0.6295210 0.6524976 0.8110620 0.8265841 0.8389571 0.8438016 0.8446574 0.8500641 0.8536615 0.8568822 0.8615754 0.8674549 0.8694292 0.8731973 0.8763298 0.8832248 0.8903251 0.9053053 0.9490572 0.9625418 0.9907508 1.0070048 1.0382460 1.0519837 1.0621381 1.0917208 1.1271880 1.1357415 1.1768582 1.2452760 1.2482617 1.2769292 1.3058797 1.3795461 1.4038975 1.4344403 1.5038419 1.5239191 1.6052801 1.6124318 1.6860710 1.7169424 1.7737260 1.7820041 1.8070239 1.8167895 1.8568127 1.8628712 1.9000799 1.9390709 1.9765626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2215.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1072.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 410.289 Mflops Seclr4(Backtransform (CPU)) : 0.090 274.450 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 4.4 K= 0.22222 0.37037 0.33333 516 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474159 -3.3461650 -3.3444706 -3.3432325 -3.3373251 -3.3370616 -1.9684297 -1.9683554 -1.9680258 -1.9680086 -1.9678750 -1.9678679 -1.9676763 -1.9676684 -1.9668044 -1.9667817 -1.7204067 -1.7152476 -0.8086765 -0.7908099 -0.5542452 -0.5358958 -0.5288254 -0.5172625 -0.4316605 -0.3986419 -0.2020372 -0.1708626 0.2405763 0.2577774 0.3137774 0.3196425 0.3322635 0.3413055 0.3514645 0.3759770 0.3879177 0.3917046 0.3989354 0.4284049 0.4339085 0.4585873 0.4825809 0.4930148 0.5031523 0.5070538 0.5931097 0.5969664 0.6291371 0.6529309 0.8120069 0.8271967 0.8385904 0.8446648 0.8461578 0.8497808 0.8539868 0.8575789 0.8617087 0.8668335 0.8693613 0.8726059 0.8769391 0.8842020 0.8900188 0.9098135 0.9493175 0.9677692 0.9815861 1.0102485 1.0400793 1.0533474 1.0610857 1.0921549 1.1090954 1.1242863 1.1694461 1.2444737 1.2503067 1.2758417 1.3033750 1.3973976 1.4063318 1.4534248 1.4991205 1.5439585 1.6133883 1.6311832 1.6783597 1.7123662 1.7666343 1.7767008 1.7944497 1.8132636 1.8437334 1.8650975 1.8888282 1.9303236 1.9545430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 1.020 977.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 370.289 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 4.7 K= 0.22222 0.37037 0.41667 517 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474159 -3.3461650 -3.3444704 -3.3432324 -3.3373255 -3.3370621 -1.9684300 -1.9683469 -1.9680262 -1.9680207 -1.9678722 -1.9678704 -1.9676709 -1.9676647 -1.9668217 -1.9667792 -1.7204064 -1.7152480 -0.8086780 -0.7908102 -0.5543404 -0.5357933 -0.5288149 -0.5172485 -0.4316737 -0.3986782 -0.2018064 -0.1710020 0.2384922 0.2565574 0.3167241 0.3230708 0.3318963 0.3390244 0.3512371 0.3797364 0.3856062 0.3914229 0.3971624 0.4299857 0.4328344 0.4586412 0.4829155 0.4930187 0.5030222 0.5070133 0.5928001 0.5968566 0.6289909 0.6529869 0.8136210 0.8272307 0.8381495 0.8450331 0.8464167 0.8493974 0.8548068 0.8579715 0.8620932 0.8663054 0.8691542 0.8725842 0.8770115 0.8853757 0.8902681 0.9129987 0.9491308 0.9699043 0.9768061 1.0133648 1.0408911 1.0561782 1.0611216 1.0858904 1.0984795 1.1173526 1.1655062 1.2426304 1.2538383 1.2745480 1.3013692 1.4007124 1.4083479 1.4805862 1.4996141 1.5467201 1.6296017 1.6454665 1.6709024 1.7083895 1.7471673 1.7721940 1.7963302 1.8095335 1.8347567 1.8660194 1.8824262 1.9197689 1.9399411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 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 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) : 3.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2728.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1345.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 589.855 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.130 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 3.1 K= 0.22222 0.37037 0.50000 518 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474159 -3.3461650 -3.3444704 -3.3432318 -3.3373251 -3.3370619 -1.9684300 -1.9683456 -1.9680228 -1.9680017 -1.9678722 -1.9678641 -1.9676671 -1.9676549 -1.9668198 -1.9667676 -1.7204063 -1.7152480 -0.8086784 -0.7908102 -0.5543744 -0.5357559 -0.5288097 -0.5172430 -0.4316780 -0.3986915 -0.2017213 -0.1710535 0.2377848 0.2560930 0.3183819 0.3233243 0.3324445 0.3380128 0.3511627 0.3816749 0.3839308 0.3918907 0.3960865 0.4312188 0.4317960 0.4586626 0.4830471 0.4930159 0.5029703 0.5070066 0.5927014 0.5968141 0.6289680 0.6529557 0.8144850 0.8271504 0.8381419 0.8453068 0.8463577 0.8494840 0.8553749 0.8583332 0.8624768 0.8661303 0.8691259 0.8728219 0.8772509 0.8858077 0.8907772 0.9140888 0.9493071 0.9682457 0.9774061 1.0147089 1.0407788 1.0576559 1.0636202 1.0779090 1.0976669 1.1149345 1.1642208 1.2420921 1.2551556 1.2739916 1.3006299 1.4012154 1.4087407 1.4880966 1.5110835 1.5381019 1.6416825 1.6485883 1.6721116 1.7021502 1.7368705 1.7713837 1.8009179 1.8059890 1.8314232 1.8653357 1.8810639 1.9142647 1.9360154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1596.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 583.195 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.22222 0.40741 0.00000 519 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473088 -3.3464030 -3.3442379 -3.3433422 -3.3372888 -3.3370969 -1.9684143 -1.9683549 -1.9680349 -1.9680164 -1.9679103 -1.9678601 -1.9676778 -1.9676746 -1.9668121 -1.9667962 -1.7193983 -1.7156563 -0.8086566 -0.7960304 -0.5510142 -0.5373812 -0.5290542 -0.5194675 -0.4254020 -0.4014936 -0.1963502 -0.1723813 0.2517793 0.2524557 0.3029440 0.3065490 0.3394678 0.3495342 0.3619884 0.3656877 0.3933440 0.3989349 0.4021859 0.4217086 0.4378156 0.4530593 0.4812230 0.4905084 0.4993111 0.5054144 0.5932242 0.5936585 0.6315941 0.6459039 0.8128214 0.8203312 0.8386759 0.8395188 0.8450948 0.8488804 0.8542932 0.8559052 0.8619506 0.8661627 0.8720361 0.8746375 0.8765683 0.8823914 0.8924652 0.8933374 0.9428911 0.9525318 0.9924348 1.0047487 1.0512398 1.0513119 1.0676936 1.0883605 1.1478807 1.1634220 1.2343356 1.2499754 1.2644327 1.2677283 1.2918439 1.3260659 1.4180218 1.4341947 1.4780405 1.5553454 1.5556184 1.6004451 1.6752567 1.7277173 1.7372123 1.7686609 1.8197069 1.8468990 1.8950980 1.9009537 1.9147032 1.9540743 1.9839663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1319.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 381.008 Mflops Seclr4(Backtransform (CPU)) : 0.370 67.026 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 4.8 K= 0.22222 0.40741 0.08333 520 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473086 -3.3464031 -3.3442379 -3.3433423 -3.3372884 -3.3370968 -1.9684153 -1.9683553 -1.9680250 -1.9680198 -1.9679010 -1.9678652 -1.9676771 -1.9676738 -1.9668047 -1.9667903 -1.7193984 -1.7156562 -0.8086569 -0.7960302 -0.5510440 -0.5373610 -0.5290411 -0.5194566 -0.4254102 -0.4015066 -0.1962766 -0.1724070 0.2486305 0.2536256 0.3046909 0.3075161 0.3393131 0.3492242 0.3620208 0.3662777 0.3932287 0.3981388 0.4020965 0.4220295 0.4377226 0.4530473 0.4813259 0.4905990 0.4993016 0.5053971 0.5928711 0.5935466 0.6312141 0.6461345 0.8123944 0.8213801 0.8389261 0.8401847 0.8451438 0.8491664 0.8543040 0.8558791 0.8619631 0.8661693 0.8716536 0.8749294 0.8762293 0.8826351 0.8915481 0.8952434 0.9442462 0.9526359 0.9930581 1.0036376 1.0472516 1.0547452 1.0675669 1.0881856 1.1448607 1.1599657 1.2296267 1.2376505 1.2607418 1.2727675 1.3059914 1.3313808 1.4168965 1.4369461 1.4830174 1.5439047 1.5709005 1.6011436 1.6762737 1.7234889 1.7392304 1.7684428 1.8198419 1.8448248 1.8780351 1.9010855 1.9156357 1.9530869 1.9866397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1135.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 473.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.810 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 3.8 K= 0.22222 0.40741 0.16667 521 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473083 -3.3464023 -3.3442379 -3.3433416 -3.3372879 -3.3370970 -1.9684124 -1.9683446 -1.9680166 -1.9680064 -1.9678969 -1.9678519 -1.9676729 -1.9676666 -1.9668086 -1.9667929 -1.7193982 -1.7156564 -0.8086583 -0.7960301 -0.5511264 -0.5373070 -0.5290044 -0.5194286 -0.4254314 -0.4015420 -0.1960743 -0.1724785 0.2442167 0.2529561 0.3090528 0.3104700 0.3388677 0.3480659 0.3620877 0.3682359 0.3928610 0.3960104 0.4016481 0.4229327 0.4374506 0.4530227 0.4816260 0.4908255 0.4992736 0.5053621 0.5919606 0.5932023 0.6303315 0.6465611 0.8121937 0.8233647 0.8396000 0.8418492 0.8451731 0.8499689 0.8538742 0.8560151 0.8621807 0.8664263 0.8714717 0.8751584 0.8756359 0.8835022 0.8910279 0.8986599 0.9471187 0.9537470 0.9946988 0.9998349 1.0438825 1.0573620 1.0670944 1.0880022 1.1364069 1.1492386 1.2086227 1.2403355 1.2544382 1.2742907 1.3164239 1.3553216 1.4153773 1.4427252 1.4979916 1.5366443 1.5889186 1.6032809 1.6788648 1.7140950 1.7423814 1.7676593 1.8205835 1.8330056 1.8684446 1.8757625 1.9170756 1.9444997 1.9952991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1577.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 511.718 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 0.22222 0.40741 0.25000 522 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473089 -3.3464027 -3.3442379 -3.3433415 -3.3372880 -3.3370971 -1.9684162 -1.9683501 -1.9680262 -1.9680114 -1.9678873 -1.9678670 -1.9676745 -1.9676693 -1.9668010 -1.9667902 -1.7193980 -1.7156569 -0.8086611 -0.7960316 -0.5512377 -0.5372354 -0.5289535 -0.5193905 -0.4254613 -0.4015920 -0.1957951 -0.1725796 0.2399038 0.2509637 0.3131345 0.3164054 0.3380657 0.3459672 0.3621749 0.3715592 0.3913630 0.3939263 0.4005620 0.4242296 0.4370223 0.4530013 0.4820723 0.4910856 0.4992160 0.5053099 0.5907935 0.5926903 0.6293975 0.6467556 0.8131467 0.8250481 0.8398745 0.8428068 0.8461693 0.8508151 0.8529122 0.8565858 0.8622630 0.8666794 0.8710954 0.8740461 0.8757016 0.8843086 0.8909035 0.9030849 0.9483763 0.9578831 0.9919123 0.9975262 1.0428664 1.0590426 1.0662801 1.0881796 1.1234498 1.1334275 1.1944825 1.2445234 1.2489657 1.2739349 1.3178144 1.3829724 1.4170670 1.4514859 1.5201991 1.5331349 1.6067546 1.6084008 1.6801312 1.7033640 1.7454333 1.7658378 1.8124341 1.8230249 1.8461325 1.8703414 1.9056404 1.9352589 1.9876575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 3.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1461.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 483.704 Mflops Seclr4(Backtransform (CPU)) : 0.100 246.511 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.7, HORB = 0.0, DIAG = 3.7 K= 0.22222 0.40741 0.33333 523 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473092 -3.3464029 -3.3442379 -3.3433413 -3.3372877 -3.3370973 -1.9684185 -1.9683532 -1.9680237 -1.9680135 -1.9678730 -1.9678697 -1.9676729 -1.9676664 -1.9668027 -1.9667825 -1.7193977 -1.7156572 -0.8086635 -0.7960333 -0.5513465 -0.5371673 -0.5289006 -0.5193529 -0.4254914 -0.4016418 -0.1955115 -0.1726847 0.2364300 0.2487176 0.3171924 0.3229231 0.3367360 0.3434883 0.3623902 0.3755970 0.3878347 0.3934850 0.3987828 0.4256255 0.4365084 0.4529983 0.4825726 0.4912913 0.4991402 0.5052620 0.5897137 0.5921324 0.6286949 0.6465954 0.8151843 0.8261830 0.8395431 0.8432864 0.8473957 0.8506108 0.8534469 0.8575124 0.8625706 0.8668090 0.8710684 0.8729199 0.8759582 0.8849278 0.8919413 0.9081215 0.9486140 0.9635111 0.9826805 0.9993611 1.0449687 1.0597220 1.0657437 1.0883951 1.1073375 1.1192478 1.1864986 1.2449536 1.2485015 1.2729875 1.3171785 1.3945751 1.4244631 1.4702573 1.5310651 1.5425358 1.6146229 1.6263501 1.6732289 1.6978478 1.7475937 1.7624651 1.7937171 1.8176080 1.8281145 1.8727873 1.8939326 1.9267904 1.9528867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2786.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1337.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 524.446 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 3.5 K= 0.22222 0.40741 0.41667 524 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473094 -3.3464030 -3.3442380 -3.3433417 -3.3372885 -3.3370971 -1.9684149 -1.9683560 -1.9680305 -1.9680247 -1.9678751 -1.9678691 -1.9676823 -1.9676758 -1.9668107 -1.9667901 -1.7193974 -1.7156576 -0.8086664 -0.7960346 -0.5514251 -0.5371202 -0.5288614 -0.5193259 -0.4255135 -0.4016778 -0.1953012 -0.1727646 0.2342135 0.2470446 0.3211296 0.3274116 0.3354061 0.3413132 0.3627699 0.3793131 0.3843554 0.3936301 0.3966426 0.4267367 0.4360468 0.4530052 0.4829783 0.4914010 0.4990674 0.5052218 0.5889831 0.5916880 0.6282911 0.6462899 0.8174031 0.8265271 0.8387665 0.8435020 0.8480743 0.8495442 0.8546398 0.8579938 0.8629791 0.8666178 0.8712488 0.8719879 0.8759251 0.8852619 0.8931423 0.9121607 0.9495104 0.9662982 0.9757219 1.0002107 1.0485381 1.0612107 1.0657008 1.0845352 1.0961307 1.1096850 1.1823085 1.2429213 1.2508208 1.2721323 1.3163254 1.3960099 1.4292135 1.4970357 1.5320736 1.5495379 1.6297993 1.6406834 1.6629945 1.6926398 1.7420847 1.7623612 1.7834912 1.7996858 1.8288508 1.8753368 1.8887084 1.9171613 1.9271811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2548.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1104.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.730 280.201 Mflops Seclr4(Backtransform (CPU)) : 0.500 49.302 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 6.3 K= 0.22222 0.40741 0.50000 525 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473092 -3.3464031 -3.3442380 -3.3433415 -3.3372880 -3.3370975 -1.9684139 -1.9683521 -1.9680290 -1.9680129 -1.9678740 -1.9678691 -1.9676814 -1.9676748 -1.9668148 -1.9667762 -1.7193974 -1.7156577 -0.8086668 -0.7960350 -0.5514534 -0.5371028 -0.5288465 -0.5193158 -0.4255213 -0.4016908 -0.1952237 -0.1727944 0.2334552 0.2464338 0.3233232 0.3280784 0.3355120 0.3401741 0.3630049 0.3814979 0.3823055 0.3940457 0.3952830 0.4271711 0.4358509 0.4530098 0.4831375 0.4914315 0.4990408 0.5052146 0.5887332 0.5915192 0.6281633 0.6461464 0.8185250 0.8265193 0.8386080 0.8436615 0.8484379 0.8492288 0.8551849 0.8582206 0.8633002 0.8667685 0.8713482 0.8716529 0.8759659 0.8853889 0.8940458 0.9136418 0.9506618 0.9648893 0.9748836 1.0002862 1.0502247 1.0636932 1.0661587 1.0781297 1.0946124 1.1061727 1.1809682 1.2422760 1.2516406 1.2718156 1.3159814 1.3959581 1.4304289 1.5117831 1.5378119 1.5415987 1.6427437 1.6453469 1.6594297 1.6859107 1.7363744 1.7645935 1.7829219 1.7908156 1.8294788 1.8766690 1.8897366 1.9066351 1.9216800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 1.1 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2089.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1337.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 354.731 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.726 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 4.7 K= 0.22222 0.44444 0.00000 526 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471742 -3.3466260 -3.3440193 -3.3434774 -3.3372504 -3.3371336 -1.9684086 -1.9683559 -1.9680358 -1.9680176 -1.9678934 -1.9678631 -1.9676792 -1.9676760 -1.9668102 -1.9667959 -1.7184515 -1.7161839 -0.8079078 -0.8003900 -0.5479643 -0.5393243 -0.5280952 -0.5217872 -0.4196739 -0.4052246 -0.1900622 -0.1754042 0.2486471 0.2486785 0.3040525 0.3057908 0.3432510 0.3486813 0.3688690 0.3699664 0.3979399 0.3983049 0.4026149 0.4164861 0.4400046 0.4486090 0.4817279 0.4879562 0.4974464 0.5029096 0.5915196 0.5917487 0.6332825 0.6421023 0.8129018 0.8174139 0.8395566 0.8395847 0.8461949 0.8484921 0.8538702 0.8556597 0.8626059 0.8649525 0.8729883 0.8743065 0.8787207 0.8830274 0.8901373 0.8931739 0.9434619 0.9476474 0.9891834 1.0005393 1.0564485 1.0584773 1.0704254 1.0848501 1.1486632 1.1612988 1.2382606 1.2551606 1.2623218 1.2659713 1.3049052 1.3339166 1.4206101 1.4303787 1.5026610 1.5639936 1.5658141 1.6167576 1.6723789 1.6853042 1.7119927 1.7357041 1.8365300 1.8475994 1.8924986 1.9028298 1.9341199 1.9635606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2564.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1234.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.330 250.156 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 6.3 K= 0.22222 0.44444 0.08333 527 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471742 -3.3466256 -3.3440193 -3.3434772 -3.3372499 -3.3371342 -1.9684025 -1.9683530 -1.9680315 -1.9680225 -1.9678949 -1.9678659 -1.9676785 -1.9676709 -1.9668057 -1.9667948 -1.7184515 -1.7161838 -0.8079083 -0.8003909 -0.5479878 -0.5393214 -0.5280755 -0.5217724 -0.4196840 -0.4052375 -0.1900009 -0.1754060 0.2459936 0.2490362 0.3058276 0.3071975 0.3431430 0.3486151 0.3690758 0.3700636 0.3972752 0.3981322 0.4024044 0.4167206 0.4399803 0.4485994 0.4818611 0.4881283 0.4973965 0.5028857 0.5911966 0.5913718 0.6329115 0.6421158 0.8129214 0.8185702 0.8396232 0.8402133 0.8464694 0.8488044 0.8537976 0.8554253 0.8626771 0.8650040 0.8725608 0.8747188 0.8784095 0.8832359 0.8903434 0.8941149 0.9446653 0.9479048 0.9895542 0.9997931 1.0540459 1.0604124 1.0700417 1.0844055 1.1451780 1.1572289 1.2392856 1.2438626 1.2567076 1.2683869 1.3164553 1.3396578 1.4192332 1.4363582 1.5055131 1.5598493 1.5745242 1.6170319 1.6734360 1.6846970 1.7113467 1.7356569 1.8361080 1.8466524 1.8787916 1.8959561 1.9357526 1.9651618 1.9947944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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 4804.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1133.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 385.493 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.974 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 4.5 K= 0.22222 0.44444 0.16667 528 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471747 -3.3466259 -3.3440198 -3.3434771 -3.3372501 -3.3371344 -1.9683994 -1.9683603 -1.9680278 -1.9680213 -1.9678886 -1.9678758 -1.9676813 -1.9676789 -1.9668112 -1.9667960 -1.7184515 -1.7161841 -0.8079113 -0.8003924 -0.5480523 -0.5393138 -0.5280213 -0.5217323 -0.4197128 -0.4052732 -0.1898330 -0.1754120 0.2419600 0.2472659 0.3102053 0.3112368 0.3428026 0.3481268 0.3696234 0.3706989 0.3953550 0.3977115 0.4016348 0.4173759 0.4398963 0.4485844 0.4822443 0.4885811 0.4972596 0.5028199 0.5900639 0.5906050 0.6320135 0.6420164 0.8137042 0.8209317 0.8398591 0.8411498 0.8467787 0.8497304 0.8534635 0.8552601 0.8625978 0.8650568 0.8720876 0.8749593 0.8774650 0.8834084 0.8909232 0.8966753 0.9469258 0.9495599 0.9904588 0.9970996 1.0507174 1.0628562 1.0689582 1.0835811 1.1354598 1.1457608 1.2259170 1.2419441 1.2520865 1.2671557 1.3280259 1.3575249 1.4209908 1.4492705 1.5143977 1.5594744 1.5878259 1.6178238 1.6762182 1.6821968 1.7100503 1.7353376 1.8336325 1.8396087 1.8643172 1.8722860 1.9304820 1.9562700 1.9996659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.100 3343.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1671.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 441.365 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.990 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.8 K= 0.22222 0.44444 0.25000 529 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471749 -3.3466260 -3.3440198 -3.3434769 -3.3372494 -3.3371343 -1.9684023 -1.9683643 -1.9680324 -1.9680139 -1.9678802 -1.9678668 -1.9676824 -1.9676785 -1.9667967 -1.9667938 -1.7184514 -1.7161843 -0.8079138 -0.8003938 -0.5481390 -0.5393032 -0.5279461 -0.5216778 -0.4197508 -0.4053223 -0.1896012 -0.1754218 0.2377511 0.2444139 0.3151493 0.3175711 0.3420828 0.3468078 0.3701521 0.3726885 0.3924304 0.3972376 0.4001447 0.4183076 0.4397583 0.4485943 0.4828205 0.4891802 0.4970553 0.5027312 0.5884887 0.5895855 0.6309951 0.6416531 0.8156424 0.8231675 0.8401957 0.8419456 0.8477327 0.8512472 0.8523916 0.8560789 0.8629759 0.8654944 0.8718305 0.8748208 0.8767089 0.8838174 0.8921140 0.9006248 0.9479643 0.9540195 0.9914665 0.9916698 1.0488010 1.0651411 1.0670949 1.0836012 1.1213290 1.1299497 1.2132071 1.2440661 1.2481375 1.2659286 1.3318667 1.3732551 1.4326347 1.4648522 1.5300667 1.5625801 1.6036094 1.6196479 1.6755878 1.6801696 1.7097872 1.7344694 1.8168883 1.8324659 1.8440479 1.8646812 1.9152364 1.9464129 1.9980188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.9 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)) : 0.820 1215.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 471.396 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.3, HORB = 0.0, DIAG = 3.8 K= 0.22222 0.44444 0.33333 530 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471750 -3.3466261 -3.3440196 -3.3434768 -3.3372494 -3.3371340 -1.9684012 -1.9683640 -1.9680310 -1.9680146 -1.9678737 -1.9678699 -1.9676819 -1.9676781 -1.9667926 -1.9667862 -1.7184512 -1.7161846 -0.8079163 -0.8003960 -0.5482237 -0.5392947 -0.5278709 -0.5216240 -0.4197899 -0.4053706 -0.1893665 -0.1754346 0.2342462 0.2416012 0.3202607 0.3242538 0.3406465 0.3447779 0.3709581 0.3756809 0.3889736 0.3967736 0.3980682 0.4192519 0.4395967 0.4486304 0.4834649 0.4897421 0.4968347 0.5026313 0.5869555 0.5885206 0.6301494 0.6410964 0.8182755 0.8249154 0.8400882 0.8420186 0.8486537 0.8512518 0.8534713 0.8572875 0.8633121 0.8659171 0.8715403 0.8744963 0.8759512 0.8840600 0.8944379 0.9056273 0.9489267 0.9589584 0.9838043 0.9914680 1.0501987 1.0653862 1.0671623 1.0846913 1.1053167 1.1142528 1.2053306 1.2421832 1.2487418 1.2651381 1.3326590 1.3782484 1.4495031 1.4833582 1.5494817 1.5671554 1.6184632 1.6257389 1.6662648 1.6813074 1.7104426 1.7337824 1.7951717 1.8075584 1.8416185 1.8663762 1.9025631 1.9391434 1.9599431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3681.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1684.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 676.199 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.44444 0.41667 531 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3471748 -3.3466262 -3.3440192 -3.3434770 -3.3372499 -3.3371341 -1.9683996 -1.9683607 -1.9680237 -1.9680177 -1.9678755 -1.9678711 -1.9676796 -1.9676717 -1.9667998 -1.9667826 -1.7184511 -1.7161848 -0.8079174 -0.8003966 -0.5482847 -0.5392888 -0.5278154 -0.5215848 -0.4198183 -0.4054062 -0.1891929 -0.1754460 0.2319687 0.2396176 0.3249908 0.3294790 0.3385972 0.3425784 0.3721289 0.3785197 0.3859371 0.3954610 0.3968314 0.4199486 0.4394632 0.4486735 0.4839834 0.4901213 0.4966619 0.5025537 0.5858686 0.5877060 0.6296142 0.6405941 0.8207085 0.8259249 0.8394942 0.8422728 0.8491141 0.8503729 0.8550206 0.8577383 0.8639234 0.8661121 0.8714718 0.8744807 0.8754194 0.8841088 0.8970813 0.9099559 0.9507759 0.9618339 0.9766671 0.9900254 1.0546776 1.0663682 1.0680453 1.0845712 1.0923610 1.1017848 1.2010692 1.2400668 1.2501050 1.2646872 1.3325093 1.3786543 1.4590883 1.5048699 1.5631192 1.5701332 1.6318737 1.6376844 1.6569037 1.6762337 1.7097311 1.7352788 1.7753522 1.7871301 1.8447005 1.8696429 1.8972958 1.9247136 1.9382434 1.9857826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.8 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)) : 1.010 990.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 312.256 Mflops Seclr4(Backtransform (CPU)) : 0.370 67.568 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 5.7 K= 0.22222 0.44444 0.50000 532 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3471749 -3.3466263 -3.3440192 -3.3434774 -3.3372497 -3.3371345 -1.9684042 -1.9683621 -1.9680305 -1.9680186 -1.9678727 -1.9678715 -1.9676811 -1.9676795 -1.9668120 -1.9667791 -1.7184510 -1.7161848 -0.8079183 -0.8003983 -0.5483074 -0.5392874 -0.5277954 -0.5215708 -0.4198290 -0.4054189 -0.1891288 -0.1754505 0.2311829 0.2389084 0.3275910 0.3310632 0.3378164 0.3412006 0.3728480 0.3795794 0.3848064 0.3943697 0.3966847 0.4202001 0.4394082 0.4486913 0.4841838 0.4902512 0.4965937 0.5025249 0.5854768 0.5873991 0.6294314 0.6403951 0.8216904 0.8260676 0.8390839 0.8422395 0.8493062 0.8500034 0.8555439 0.8580368 0.8640936 0.8661655 0.8713220 0.8743615 0.8750824 0.8839518 0.8982146 0.9116752 0.9524328 0.9614113 0.9744279 0.9888570 1.0578427 1.0671896 1.0697964 1.0794575 1.0909030 1.0959197 1.1996878 1.2393260 1.2505758 1.2645295 1.3323732 1.3784534 1.4616944 1.5158695 1.5672641 1.5694947 1.6432922 1.6477658 1.6487672 1.6682984 1.7090721 1.7369629 1.7662361 1.7798531 1.8468358 1.8714698 1.8999220 1.9087297 1.9358011 1.9781553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.7 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2571.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1567.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 703.862 Mflops Seclr4(Backtransform (CPU)) : 0.040 613.726 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.22222 0.48148 0.00000 533 MATRIX SIZE 1001 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470144 -3.3468307 -3.3438188 -3.3436369 -3.3372104 -3.3371716 -1.9683864 -1.9683712 -1.9680344 -1.9680268 -1.9678888 -1.9678817 -1.9676820 -1.9676811 -1.9667933 -1.9667933 -1.7175896 -1.7168299 -0.8063216 -0.8038255 -0.5448722 -0.5419209 -0.5263294 -0.5241376 -0.4143901 -0.4095561 -0.1843465 -0.1794129 0.2468092 0.2468962 0.3047453 0.3052533 0.3458896 0.3475869 0.3719604 0.3732322 0.3996206 0.4017884 0.4033184 0.4097636 0.4423433 0.4450899 0.4830757 0.4852585 0.4980503 0.5001988 0.5906487 0.5908002 0.6357455 0.6387174 0.8136376 0.8151453 0.8397434 0.8398183 0.8474452 0.8480270 0.8539918 0.8547949 0.8632801 0.8639954 0.8735786 0.8741280 0.8808807 0.8825287 0.8902314 0.8917147 0.9434615 0.9445864 0.9907441 0.9953492 1.0602688 1.0615579 1.0744963 1.0799139 1.1518561 1.1566749 1.2437589 1.2506619 1.2637104 1.2659191 1.3199417 1.3316126 1.4200890 1.4241029 1.5321307 1.5544798 1.5898081 1.6319159 1.6533143 1.6819249 1.6934396 1.6974400 1.8444514 1.8468617 1.8944769 1.8986375 1.9556406 1.9668971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2777.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 379.867 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 4.4 K= 0.22222 0.48148 0.08333 534 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470141 -3.3468306 -3.3438186 -3.3436365 -3.3372111 -3.3371725 -1.9683805 -1.9683610 -1.9680326 -1.9680256 -1.9678888 -1.9678768 -1.9676799 -1.9676792 -1.9668046 -1.9668011 -1.7175897 -1.7168301 -0.8063229 -0.8038263 -0.5448890 -0.5419294 -0.5263098 -0.5241208 -0.4144012 -0.4095680 -0.1843029 -0.1793908 0.2451116 0.2461386 0.3065059 0.3069179 0.3458448 0.3475737 0.3720086 0.3732598 0.3991809 0.4014186 0.4032352 0.4098328 0.4423536 0.4450982 0.4832436 0.4854494 0.4979952 0.5001605 0.5902598 0.5903633 0.6354455 0.6385465 0.8141916 0.8160930 0.8397597 0.8400286 0.8477444 0.8483592 0.8538831 0.8547829 0.8633679 0.8640516 0.8734979 0.8741248 0.8806391 0.8824753 0.8907434 0.8924991 0.9444183 0.9452053 0.9907905 0.9949796 1.0593660 1.0620708 1.0739170 1.0793017 1.1479912 1.1525606 1.2437971 1.2501011 1.2554025 1.2633109 1.3281169 1.3377658 1.4217638 1.4289230 1.5350175 1.5571010 1.5915450 1.6324244 1.6530563 1.6819290 1.6930440 1.6977112 1.8437797 1.8467189 1.8824462 1.8888278 1.9575518 1.9694856 1.9994182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 3.4 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3021.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1294.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 452.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 815.034 Mflops TIME HAMILT (CPU) = 1.7, HNS = 3.8, HORB = 0.0, DIAG = 3.8 K= 0.22222 0.48148 0.16667 535 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470145 -3.3468308 -3.3438181 -3.3436367 -3.3372111 -3.3371725 -1.9683693 -1.9683605 -1.9680245 -1.9680214 -1.9678809 -1.9678789 -1.9676796 -1.9676779 -1.9667922 -1.9667906 -1.7175898 -1.7168302 -0.8063237 -0.8038286 -0.5449343 -0.5419518 -0.5262534 -0.5240705 -0.4144334 -0.4096026 -0.1841830 -0.1793307 0.2416547 0.2434347 0.3110082 0.3114004 0.3456201 0.3473552 0.3723021 0.3734516 0.3978670 0.4003816 0.4029518 0.4100534 0.4423804 0.4451371 0.4837271 0.4859862 0.4978327 0.5000428 0.5890957 0.5892605 0.6346712 0.6380376 0.8158827 0.8184056 0.8402272 0.8406296 0.8485602 0.8493831 0.8539042 0.8548217 0.8633302 0.8642155 0.8730860 0.8742336 0.8802220 0.8823891 0.8922795 0.8945234 0.9465289 0.9472294 0.9907146 0.9936282 1.0574042 1.0624422 1.0729108 1.0783312 1.1373586 1.1413055 1.2389969 1.2453736 1.2498599 1.2587078 1.3393459 1.3503403 1.4305426 1.4421193 1.5431966 1.5644149 1.5971345 1.6339235 1.6520668 1.6808068 1.6929250 1.6981752 1.8405424 1.8441298 1.8628301 1.8663370 1.9471165 1.9588589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3681.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2070.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 803.242 Mflops Seclr4(Backtransform (CPU)) : 0.040 610.052 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.22222 0.48148 0.25000 536 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470146 -3.3468310 -3.3438178 -3.3436367 -3.3372109 -3.3371720 -1.9683704 -1.9683615 -1.9680310 -1.9680236 -1.9678718 -1.9678670 -1.9676814 -1.9676800 -1.9667872 -1.9667850 -1.7175898 -1.7168303 -0.8063262 -0.8038307 -0.5449949 -0.5419820 -0.5261763 -0.5240022 -0.4144774 -0.4096501 -0.1840184 -0.1792489 0.2377172 0.2399418 0.3167187 0.3175986 0.3449512 0.3465202 0.3731049 0.3741342 0.3957805 0.3986834 0.4025648 0.4103784 0.4424185 0.4452076 0.4844305 0.4867383 0.4975876 0.4998692 0.5874253 0.5878021 0.6337129 0.6372928 0.8183903 0.8210631 0.8406082 0.8411487 0.8495600 0.8506594 0.8537542 0.8552250 0.8637023 0.8645553 0.8726677 0.8737378 0.8797186 0.8822540 0.8947633 0.8977763 0.9486251 0.9507281 0.9897539 0.9905019 1.0554284 1.0617853 1.0728510 1.0785710 1.1224309 1.1258554 1.2292761 1.2398537 1.2505459 1.2574774 1.3450042 1.3588936 1.4486543 1.4615386 1.5558373 1.5749083 1.6071358 1.6360074 1.6504115 1.6765226 1.6934075 1.6984926 1.8236916 1.8295008 1.8497479 1.8560133 1.9315227 1.9454940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3012.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1361.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.500 240.973 Mflops Seclr4(Backtransform (CPU)) : 0.350 71.143 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 6.7 K= 0.22222 0.48148 0.33333 537 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470147 -3.3468308 -3.3438179 -3.3436364 -3.3372109 -3.3371724 -1.9683702 -1.9683623 -1.9680332 -1.9680219 -1.9678743 -1.9678729 -1.9676814 -1.9676727 -1.9667909 -1.9667891 -1.7175897 -1.7168304 -0.8063286 -0.8038319 -0.5450543 -0.5420122 -0.5260995 -0.5239344 -0.4145216 -0.4096970 -0.1838528 -0.1791682 0.2343009 0.2367483 0.3226425 0.3240597 0.3434608 0.3448474 0.3744106 0.3756244 0.3932515 0.3964231 0.4022367 0.4107063 0.4424533 0.4452968 0.4851946 0.4875156 0.4973000 0.4996677 0.5857496 0.5863150 0.6328418 0.6365066 0.8211060 0.8232727 0.8405157 0.8412620 0.8500326 0.8509082 0.8547233 0.8561682 0.8641280 0.8649490 0.8722116 0.8734026 0.8793564 0.8821038 0.8980442 0.9021047 0.9508689 0.9543904 0.9851062 0.9872296 1.0558660 1.0615369 1.0738930 1.0800866 1.1061618 1.1097151 1.2223727 1.2349138 1.2518931 1.2576021 1.3467157 1.3615726 1.4696490 1.4824501 1.5719593 1.5874332 1.6210104 1.6361699 1.6501194 1.6694500 1.6904486 1.7000993 1.7988821 1.8025872 1.8495812 1.8572177 1.9202412 1.9355580 1.9764670 1.9915143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3343.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1090.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 550.345 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.22222 0.48148 0.41667 538 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3470148 -3.3468311 -3.3438184 -3.3436367 -3.3372111 -3.3371724 -1.9683772 -1.9683660 -1.9680278 -1.9680258 -1.9678760 -1.9678737 -1.9676828 -1.9676787 -1.9667943 -1.9667901 -1.7175897 -1.7168306 -0.8063311 -0.8038334 -0.5450972 -0.5420348 -0.5260433 -0.5238854 -0.4145548 -0.4097318 -0.1837308 -0.1791098 0.2320329 0.2345719 0.3278983 0.3295076 0.3411524 0.3425529 0.3759584 0.3774039 0.3909759 0.3941235 0.4020280 0.4109355 0.4424779 0.4453701 0.4857984 0.4881025 0.4970535 0.4994985 0.5845236 0.5852028 0.6322475 0.6359201 0.8231710 0.8248724 0.8401924 0.8409751 0.8498757 0.8504535 0.8560420 0.8571074 0.8646358 0.8653422 0.8718350 0.8729492 0.8788796 0.8817831 0.9015881 0.9061941 0.9532083 0.9570880 0.9791151 0.9832468 1.0597197 1.0640073 1.0752031 1.0823017 1.0912907 1.0956478 1.2183711 1.2318047 1.2528246 1.2578849 1.3468343 1.3617481 1.4839563 1.4997334 1.5884363 1.5997631 1.6330048 1.6358920 1.6524954 1.6605653 1.6846813 1.7011728 1.7770319 1.7809697 1.8539596 1.8615461 1.9132707 1.9242547 1.9538874 1.9675080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1135.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 341.295 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 4.9 K= 0.22222 0.48148 0.50000 539 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3470143 -3.3468309 -3.3438186 -3.3436364 -3.3372103 -3.3371726 -1.9683734 -1.9683633 -1.9680232 -1.9680104 -1.9678723 -1.9678664 -1.9676796 -1.9676764 -1.9667938 -1.9667809 -1.7175897 -1.7168305 -0.8063306 -0.8038336 -0.5451125 -0.5420421 -0.5260221 -0.5238667 -0.4145662 -0.4097443 -0.1836859 -0.1790883 0.2312433 0.2338060 0.3306206 0.3319115 0.3397119 0.3409842 0.3768099 0.3781993 0.3900345 0.3930148 0.4019628 0.4110227 0.4424912 0.4454023 0.4860339 0.4883259 0.4969568 0.4994354 0.5840787 0.5847921 0.6320382 0.6357051 0.8240625 0.8253890 0.8401325 0.8409102 0.8500971 0.8504759 0.8565352 0.8574656 0.8650031 0.8657366 0.8718818 0.8730365 0.8788745 0.8819838 0.9031826 0.9079994 0.9547517 0.9578622 0.9764980 0.9810537 1.0631754 1.0661950 1.0771698 1.0824536 1.0860689 1.0867728 1.2170941 1.2307837 1.2531664 1.2580079 1.3467426 1.3616083 1.4886224 1.5067131 1.5995173 1.6016261 1.6332338 1.6449093 1.6507379 1.6556992 1.6815557 1.7010897 1.7678451 1.7728560 1.8573811 1.8643947 1.9115386 1.9150726 1.9482591 1.9589827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1717.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 959.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 392.051 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 4.6 K= 0.25926 0.25926 0.00000 540 MATRIX SIZE 993 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3476033 -3.3456628 -3.3449596 -3.3430364 -3.3373997 -3.3369906 -1.9684488 -1.9683548 -1.9679868 -1.9679745 -1.9679172 -1.9678389 -1.9676884 -1.9676590 -1.9668086 -1.9667910 -1.7226130 -1.7146280 -0.8073126 -0.7776296 -0.5596472 -0.5356662 -0.5263949 -0.5136494 -0.4452290 -0.3937645 -0.2168677 -0.1681718 0.2636617 0.2803011 0.2864197 0.3122209 0.3225113 0.3321167 0.3566568 0.3610324 0.3751892 0.3958162 0.4061384 0.4218243 0.4348844 0.4755362 0.4795269 0.4993497 0.5084856 0.5137066 0.5960221 0.6083278 0.6336935 0.6587427 0.8177082 0.8281009 0.8306777 0.8398238 0.8471828 0.8491664 0.8563925 0.8586889 0.8619243 0.8673909 0.8702070 0.8705855 0.8764778 0.8822669 0.8855555 0.9074303 0.9389334 0.9854766 1.0023017 1.0254535 1.0263102 1.0436024 1.0489310 1.0742350 1.1443260 1.1706158 1.2043724 1.2226832 1.2286811 1.2705371 1.2862139 1.3356352 1.3506522 1.3972547 1.4646268 1.5011735 1.6373096 1.6488012 1.6665827 1.7200174 1.7202052 1.7830559 1.7990847 1.8538463 1.8673769 1.8991409 1.9328212 1.9350753 1.9761017 1.9952141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3085.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 877.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.800 357.231 Mflops Seclr4(Backtransform (CPU)) : 0.050 506.018 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 5.1 K= 0.25926 0.25926 0.08333 541 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476036 -3.3456635 -3.3449601 -3.3430374 -3.3374003 -3.3369920 -1.9684644 -1.9683756 -1.9680209 -1.9679862 -1.9679282 -1.9678587 -1.9676791 -1.9676601 -1.9668256 -1.9668003 -1.7226134 -1.7146282 -0.8073136 -0.7776317 -0.5596987 -0.5356005 -0.5264001 -0.5136562 -0.4452248 -0.3937764 -0.2167938 -0.1682451 0.2622178 0.2806915 0.2883239 0.3114296 0.3224852 0.3320881 0.3520760 0.3653488 0.3758704 0.3961015 0.4053713 0.4218212 0.4347279 0.4755113 0.4797194 0.4993341 0.5084603 0.5136623 0.5960090 0.6083503 0.6337813 0.6595202 0.8159925 0.8279166 0.8312871 0.8404146 0.8468894 0.8483508 0.8562357 0.8584861 0.8616414 0.8655819 0.8701719 0.8713265 0.8756830 0.8822387 0.8844797 0.9073165 0.9414551 0.9855034 0.9987665 1.0201060 1.0306826 1.0466432 1.0479778 1.0753044 1.1410883 1.1739986 1.1880821 1.2112569 1.2369984 1.2849486 1.2902177 1.3349255 1.3505881 1.3923550 1.4758619 1.5001039 1.6313274 1.6572609 1.6661533 1.7170347 1.7207967 1.7844816 1.7958459 1.8555486 1.8658642 1.8865479 1.9270556 1.9469798 1.9736922 1.9929745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 2.8 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)) : 0.590 1694.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 544.218 Mflops Seclr4(Backtransform (CPU)) : 0.110 227.273 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.1, HORB = 0.0, DIAG = 3.2 K= 0.25926 0.25926 0.16667 542 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476030 -3.3456634 -3.3449599 -3.3430374 -3.3374002 -3.3369912 -1.9684603 -1.9683758 -1.9680112 -1.9679787 -1.9679201 -1.9678517 -1.9676793 -1.9676588 -1.9668190 -1.9668006 -1.7226128 -1.7146287 -0.8073140 -0.7776298 -0.5598348 -0.5354192 -0.5264131 -0.5136736 -0.4452105 -0.3938023 -0.2165895 -0.1684457 0.2590966 0.2818110 0.2926848 0.3093872 0.3224289 0.3320474 0.3459423 0.3707718 0.3777052 0.3968551 0.4032254 0.4218124 0.4343051 0.4754881 0.4802755 0.4993066 0.5084266 0.5135440 0.5959885 0.6084521 0.6341378 0.6615530 0.8125903 0.8289948 0.8324947 0.8421194 0.8472413 0.8480102 0.8565746 0.8583383 0.8613561 0.8637076 0.8705986 0.8739544 0.8744810 0.8826448 0.8842950 0.9078763 0.9475378 0.9864436 0.9901872 1.0147878 1.0359388 1.0459275 1.0522342 1.0781993 1.1344644 1.1581074 1.1814705 1.1995470 1.2427309 1.2815650 1.3265462 1.3339462 1.3503526 1.3846984 1.4972770 1.5017599 1.6264918 1.6642246 1.6695523 1.7129529 1.7198981 1.7871054 1.7876813 1.8549700 1.8633865 1.8730238 1.9124145 1.9619207 1.9700622 1.9915916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1801.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 638.343 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.25926 0.25000 543 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476030 -3.3456635 -3.3449593 -3.3430374 -3.3374009 -3.3369906 -1.9684580 -1.9683760 -1.9680100 -1.9679761 -1.9678932 -1.9678555 -1.9676741 -1.9676574 -1.9668162 -1.9668024 -1.7226122 -1.7146296 -0.8073154 -0.7776279 -0.5600187 -0.5351746 -0.5264312 -0.5136977 -0.4451915 -0.3938383 -0.2163075 -0.1687234 0.2558777 0.2834704 0.2974164 0.3069201 0.3223189 0.3321262 0.3401718 0.3754991 0.3801961 0.3977764 0.4001487 0.4217856 0.4337004 0.4754571 0.4810698 0.4992689 0.5083807 0.5133171 0.5959650 0.6085749 0.6348348 0.6640922 0.8093135 0.8306316 0.8329524 0.8441392 0.8468839 0.8483385 0.8567766 0.8580260 0.8609800 0.8620392 0.8708218 0.8739562 0.8762751 0.8829305 0.8838578 0.9094957 0.9532377 0.9810188 0.9877072 1.0116942 1.0412211 1.0434630 1.0573243 1.0819341 1.1271929 1.1291511 1.1873883 1.1898464 1.2466027 1.2768533 1.3291491 1.3498440 1.3662829 1.3829452 1.4929248 1.5311809 1.6271380 1.6606233 1.6787980 1.7099077 1.7192059 1.7755796 1.7893619 1.8363359 1.8661496 1.8713832 1.9022667 1.9556518 1.9673259 1.9958387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 1.0 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 405.353 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 4.0 K= 0.25926 0.25926 0.33333 544 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476030 -3.3456628 -3.3449599 -3.3430372 -3.3373997 -3.3369914 -1.9684606 -1.9683771 -1.9679918 -1.9679851 -1.9678930 -1.9678550 -1.9676715 -1.9676483 -1.9668190 -1.9667892 -1.7226116 -1.7146303 -0.8073154 -0.7776259 -0.5601987 -0.5349327 -0.5264486 -0.5137229 -0.4451727 -0.3938747 -0.2160216 -0.1690049 0.2533228 0.2853196 0.3005341 0.3055014 0.3221237 0.3324484 0.3353698 0.3791735 0.3828568 0.3962307 0.3990661 0.4217529 0.4330565 0.4754161 0.4819158 0.4992275 0.5083419 0.5130304 0.5959335 0.6086940 0.6357639 0.6663373 0.8071635 0.8321044 0.8327440 0.8451835 0.8459922 0.8500420 0.8568108 0.8580243 0.8604166 0.8606731 0.8702486 0.8752890 0.8783838 0.8828135 0.8833109 0.9116790 0.9529227 0.9773547 0.9890461 1.0112278 1.0412588 1.0457330 1.0614905 1.0858255 1.1044040 1.1205203 1.1766291 1.1975787 1.2490888 1.2718916 1.3258196 1.3491542 1.3748401 1.4127320 1.4881945 1.5530206 1.6328001 1.6620019 1.6818541 1.7086312 1.7186331 1.7655761 1.7896122 1.8050631 1.8657605 1.8833719 1.8985339 1.9408069 1.9674907 1.9878538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1190.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 437.158 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.3, HORB = 0.0, DIAG = 4.0 K= 0.25926 0.25926 0.41667 545 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476032 -3.3456634 -3.3449601 -3.3430365 -3.3374004 -3.3369914 -1.9684517 -1.9683774 -1.9680063 -1.9679947 -1.9678839 -1.9678641 -1.9676682 -1.9676520 -1.9668247 -1.9667892 -1.7226111 -1.7146309 -0.8073165 -0.7776248 -0.5603303 -0.5347578 -0.5264619 -0.5137432 -0.4451600 -0.3939016 -0.2158102 -0.1692140 0.2517234 0.2868348 0.3005756 0.3064278 0.3218750 0.3321685 0.3328931 0.3815190 0.3853438 0.3929222 0.3997012 0.4217237 0.4325732 0.4753848 0.4825577 0.4991999 0.5083069 0.5127717 0.5959150 0.6087825 0.6365881 0.6677798 0.8061412 0.8309777 0.8345848 0.8432807 0.8472580 0.8511106 0.8573221 0.8582431 0.8594205 0.8599482 0.8696038 0.8772306 0.8798605 0.8821882 0.8823113 0.9135545 0.9483235 0.9784485 0.9899742 1.0126742 1.0396735 1.0491577 1.0653322 1.0854319 1.0891121 1.1154385 1.1692082 1.2032274 1.2504552 1.2679648 1.3232379 1.3485247 1.3751341 1.4459553 1.4845774 1.5565618 1.6407367 1.6787933 1.6793476 1.7087696 1.7170171 1.7559138 1.7731144 1.7908746 1.8621516 1.8983170 1.9029085 1.9278846 1.9688671 1.9699923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3353.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1649.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 428.546 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.002 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 3.9 K= 0.25926 0.25926 0.50000 546 MATRIX SIZE 1002 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3476027 -3.3456640 -3.3449601 -3.3430367 -3.3374012 -3.3369911 -1.9684521 -1.9683777 -1.9680159 -1.9680055 -1.9678849 -1.9678542 -1.9676694 -1.9676529 -1.9668300 -1.9668010 -1.7226109 -1.7146312 -0.8073171 -0.7776244 -0.5603779 -0.5346943 -0.5264668 -0.5137503 -0.4451554 -0.3939113 -0.2157322 -0.1692912 0.2511855 0.2874330 0.3001983 0.3071055 0.3217389 0.3310530 0.3331139 0.3823266 0.3867956 0.3911077 0.3999495 0.4217103 0.4323859 0.4753751 0.4827985 0.4991886 0.5082911 0.5126646 0.5959106 0.6088112 0.6369227 0.6682633 0.8058105 0.8304091 0.8355680 0.8422860 0.8476683 0.8512061 0.8576765 0.8585634 0.8586904 0.8595737 0.8692436 0.8786404 0.8809446 0.8811249 0.8814591 0.9141778 0.9461612 0.9791741 0.9903484 1.0136663 1.0391151 1.0507393 1.0691014 1.0756197 1.0905090 1.1134523 1.1665549 1.2053483 1.2509099 1.2664244 1.3222449 1.3482735 1.3752557 1.4608990 1.4832297 1.5526356 1.6452095 1.6757044 1.7020533 1.7021138 1.7271880 1.7288805 1.7667447 1.7918564 1.8600359 1.8985754 1.9170581 1.9223348 1.9551567 1.9714146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1357.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.860 271.887 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 5.8 K= 0.25926 0.29630 0.00000 547 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476164 -3.3459266 -3.3447031 -3.3430298 -3.3373724 -3.3370159 -1.9684276 -1.9683506 -1.9680076 -1.9679923 -1.9679207 -1.9678427 -1.9676944 -1.9676516 -1.9668052 -1.9667853 -1.7216450 -1.7146833 -0.8088160 -0.7838382 -0.5591321 -0.5365412 -0.5280929 -0.5149045 -0.4374917 -0.3932773 -0.2111792 -0.1680093 0.2593633 0.2719705 0.2887449 0.3094423 0.3279900 0.3395785 0.3574520 0.3629517 0.3793820 0.3983432 0.4055023 0.4245203 0.4356446 0.4700150 0.4770342 0.4972428 0.5086824 0.5089612 0.5958425 0.5991680 0.6260465 0.6527001 0.8166648 0.8279834 0.8306001 0.8393477 0.8467404 0.8496639 0.8562008 0.8599381 0.8604175 0.8694639 0.8696308 0.8708138 0.8777268 0.8820897 0.8864439 0.9017017 0.9389964 0.9793789 1.0077117 1.0260701 1.0325033 1.0424479 1.0566635 1.0758585 1.1515043 1.1746806 1.2189008 1.2333571 1.2337079 1.2666727 1.2932503 1.3273052 1.3654395 1.4042054 1.4686330 1.5039362 1.6219941 1.6424383 1.6963161 1.7035720 1.7369316 1.7936685 1.8081186 1.8547277 1.8671393 1.8941840 1.9211108 1.9401268 1.9724109 1.9848922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.140 2359.588 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1254.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 443.413 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 4.0 K= 0.25926 0.29630 0.08333 548 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476162 -3.3459268 -3.3447030 -3.3430299 -3.3373720 -3.3370163 -1.9684318 -1.9683554 -1.9680110 -1.9679900 -1.9679206 -1.9678479 -1.9676938 -1.9676515 -1.9668011 -1.9667931 -1.7216449 -1.7146833 -0.8088162 -0.7838379 -0.5591787 -0.5364823 -0.5280982 -0.5149060 -0.4374864 -0.3932880 -0.2111030 -0.1680764 0.2574826 0.2726189 0.2908596 0.3088568 0.3279261 0.3394748 0.3534623 0.3668254 0.3799237 0.3986460 0.4046846 0.4245473 0.4354840 0.4700303 0.4771205 0.4972311 0.5086665 0.5089576 0.5958159 0.5992542 0.6258809 0.6533609 0.8149202 0.8287634 0.8312986 0.8400825 0.8468256 0.8493111 0.8563481 0.8596343 0.8604508 0.8677374 0.8695734 0.8726364 0.8769635 0.8823458 0.8861393 0.9022544 0.9412412 0.9793089 1.0039835 1.0229467 1.0357207 1.0444368 1.0561278 1.0767443 1.1490347 1.1759716 1.2028572 1.2179834 1.2407852 1.2906429 1.2945590 1.3264453 1.3655101 1.4001184 1.4795605 1.5016348 1.6225194 1.6451392 1.6967299 1.7026367 1.7353825 1.7931990 1.8071991 1.8500698 1.8676896 1.8838600 1.9254383 1.9462666 1.9698578 1.9835007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 662.009 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.29630 0.16667 549 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476160 -3.3459268 -3.3447027 -3.3430302 -3.3373723 -3.3370165 -1.9684293 -1.9683560 -1.9680182 -1.9679930 -1.9679043 -1.9678519 -1.9676796 -1.9676524 -1.9668068 -1.9667975 -1.7216447 -1.7146838 -0.8088170 -0.7838368 -0.5593046 -0.5363222 -0.5281125 -0.5149123 -0.4374725 -0.3933161 -0.2108934 -0.1682615 0.2535412 0.2738543 0.2958995 0.3074938 0.3277385 0.3391934 0.3477794 0.3722212 0.3813527 0.3994315 0.4023818 0.4246119 0.4350354 0.4700789 0.4773812 0.4972028 0.5086285 0.5089202 0.5957559 0.5994808 0.6255881 0.6549680 0.8118553 0.8299308 0.8328776 0.8418753 0.8468336 0.8488638 0.8566412 0.8591810 0.8607187 0.8655158 0.8699735 0.8746848 0.8758895 0.8823851 0.8858666 0.9040654 0.9469445 0.9789239 0.9950888 1.0192801 1.0412709 1.0476334 1.0548424 1.0789012 1.1435553 1.1663756 1.1811017 1.2126355 1.2447453 1.2890257 1.3234318 1.3345119 1.3657438 1.3943007 1.4947783 1.5056829 1.6246960 1.6514933 1.6963884 1.7005492 1.7324944 1.7882652 1.8057460 1.8402273 1.8609439 1.8812843 1.9158142 1.9573250 1.9730797 1.9857405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 3.3 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)) : 1.030 965.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 926.818 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.7, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.29630 0.25000 550 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476161 -3.3459271 -3.3447026 -3.3430304 -3.3373728 -3.3370161 -1.9684342 -1.9683645 -1.9680203 -1.9679945 -1.9678984 -1.9678551 -1.9676800 -1.9676537 -1.9668065 -1.9667946 -1.7216441 -1.7146847 -0.8088184 -0.7838364 -0.5594743 -0.5361066 -0.5281320 -0.5149211 -0.4374538 -0.3933554 -0.2106037 -0.1685181 0.2495331 0.2751438 0.3008000 0.3070040 0.3274035 0.3388430 0.3425177 0.3771649 0.3832435 0.3989904 0.4004449 0.4246868 0.4343960 0.4701468 0.4777865 0.4971591 0.5085829 0.5087967 0.5956926 0.5997725 0.6255061 0.6567228 0.8095608 0.8307347 0.8339368 0.8443218 0.8472318 0.8484700 0.8567131 0.8585970 0.8606120 0.8636614 0.8704684 0.8744536 0.8770874 0.8824728 0.8855639 0.9068161 0.9530123 0.9774026 0.9861289 1.0177908 1.0462485 1.0502429 1.0534042 1.0815243 1.1341738 1.1403162 1.1779293 1.2112884 1.2478649 1.2852838 1.3199681 1.3642475 1.3722763 1.3975294 1.4874126 1.5349633 1.6290116 1.6580952 1.6910567 1.7003445 1.7314516 1.7785555 1.8015011 1.8253593 1.8586365 1.8822736 1.9059684 1.9522893 1.9761317 1.9955804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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 4676.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1275.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 538.879 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 0.25926 0.29630 0.33333 551 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476161 -3.3459271 -3.3447023 -3.3430301 -3.3373724 -3.3370155 -1.9684356 -1.9683640 -1.9680084 -1.9679985 -1.9678709 -1.9678598 -1.9676680 -1.9676504 -1.9668025 -1.9667717 -1.7216434 -1.7146854 -0.8088190 -0.7838341 -0.5596409 -0.5358929 -0.5281507 -0.5149301 -0.4374347 -0.3933942 -0.2103096 -0.1687790 0.2463464 0.2762762 0.3015926 0.3103874 0.3269100 0.3381053 0.3388285 0.3811739 0.3852058 0.3952019 0.4013281 0.4247621 0.4337267 0.4702112 0.4782528 0.4971166 0.5085344 0.5086020 0.5956434 0.6000594 0.6257528 0.6580101 0.8088099 0.8308030 0.8349507 0.8462001 0.8467055 0.8497598 0.8570761 0.8586698 0.8604542 0.8623802 0.8705380 0.8753483 0.8791025 0.8823096 0.8851517 0.9100424 0.9541296 0.9755588 0.9828360 1.0190449 1.0462550 1.0519235 1.0558803 1.0840211 1.1102194 1.1333873 1.1725523 1.2139369 1.2499376 1.2816316 1.3161563 1.3650222 1.3809481 1.4293593 1.4802083 1.5579353 1.6357761 1.6650231 1.6850182 1.6998582 1.7316326 1.7704014 1.7892725 1.8075499 1.8595485 1.8855524 1.9047034 1.9403969 1.9752408 1.9948830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2811.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1533.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 681.514 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.008 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.8 K= 0.25926 0.29630 0.41667 552 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476162 -3.3459280 -3.3447025 -3.3430306 -3.3373725 -3.3370168 -1.9684455 -1.9683726 -1.9680235 -1.9680096 -1.9678777 -1.9678665 -1.9676797 -1.9676729 -1.9668249 -1.9667901 -1.7216432 -1.7146858 -0.8088203 -0.7838340 -0.5597622 -0.5357389 -0.5281658 -0.5149380 -0.4374215 -0.3934236 -0.2100918 -0.1689732 0.2443397 0.2770381 0.3009958 0.3140072 0.3263775 0.3356404 0.3386234 0.3837927 0.3870804 0.3917540 0.4018858 0.4248177 0.4332036 0.4702466 0.4786279 0.4970795 0.5083786 0.5085191 0.5956135 0.6002573 0.6261200 0.6586427 0.8090651 0.8296651 0.8361112 0.8448840 0.8477444 0.8503646 0.8567635 0.8585852 0.8601363 0.8608763 0.8698764 0.8764834 0.8805194 0.8818450 0.8842038 0.9123954 0.9498316 0.9764537 0.9827259 1.0224299 1.0431646 1.0511461 1.0625722 1.0858623 1.0905773 1.1296825 1.1678137 1.2171792 1.2509944 1.2789859 1.3132092 1.3649140 1.3818710 1.4653804 1.4751677 1.5609627 1.6456005 1.6755928 1.6857301 1.6987800 1.7298336 1.7577737 1.7691095 1.8027050 1.8569853 1.8910703 1.9105369 1.9321180 1.9622508 1.9972436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.3 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)) : 0.800 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 341.934 Mflops Seclr4(Backtransform (CPU)) : 0.070 361.441 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.6, HORB = 0.0, DIAG = 4.9 K= 0.25926 0.29630 0.50000 553 MATRIX SIZE 1006 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476158 -3.3459284 -3.3447025 -3.3430308 -3.3373734 -3.3370167 -1.9684441 -1.9683729 -1.9680290 -1.9680178 -1.9678827 -1.9678669 -1.9676792 -1.9676724 -1.9668310 -1.9668026 -1.7216430 -1.7146861 -0.8088210 -0.7838331 -0.5598061 -0.5356833 -0.5281706 -0.5149410 -0.4374163 -0.3934340 -0.2100115 -0.1690451 0.2436589 0.2773017 0.3007578 0.3153411 0.3261515 0.3347898 0.3386358 0.3847084 0.3887189 0.3894829 0.4020704 0.4248422 0.4330064 0.4702605 0.4787718 0.4970665 0.5082896 0.5085023 0.5956075 0.6003280 0.6262946 0.6588113 0.8093438 0.8290690 0.8368404 0.8441274 0.8482126 0.8504570 0.8568081 0.8587461 0.8600127 0.8603125 0.8695754 0.8773605 0.8807355 0.8823161 0.8833700 0.9133410 0.9475239 0.9770510 0.9830940 1.0248070 1.0409866 1.0508971 1.0678547 1.0806463 1.0865648 1.1283737 1.1660181 1.2185488 1.2512982 1.2780268 1.3121075 1.3648330 1.3820891 1.4733309 1.4832417 1.5548547 1.6511892 1.6749527 1.6978255 1.7052278 1.7249708 1.7349182 1.7690884 1.8026788 1.8553150 1.8925835 1.9133543 1.9369654 1.9487572 1.9999537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3626.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1529.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 679.963 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.955 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.33333 0.00000 554 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475975 -3.3461822 -3.3444537 -3.3430539 -3.3373426 -3.3370432 -1.9684098 -1.9683382 -1.9680148 -1.9679917 -1.9679145 -1.9678487 -1.9676831 -1.9676584 -1.9667970 -1.9667812 -1.7206570 -1.7148177 -0.8100321 -0.7897669 -0.5577243 -0.5371361 -0.5295946 -0.5165203 -0.4304326 -0.3938001 -0.2051078 -0.1683272 0.2549005 0.2633546 0.2917286 0.3071669 0.3338500 0.3481829 0.3576609 0.3645381 0.3847834 0.4011548 0.4037425 0.4267078 0.4357796 0.4635067 0.4761477 0.4951169 0.5039605 0.5088457 0.5914869 0.5943884 0.6209929 0.6470246 0.8154598 0.8251903 0.8332441 0.8392659 0.8463885 0.8500696 0.8561860 0.8593519 0.8609912 0.8686321 0.8714494 0.8719961 0.8784454 0.8816551 0.8882067 0.8968548 0.9408188 0.9706234 1.0134392 1.0169395 1.0380877 1.0463997 1.0642113 1.0785845 1.1582990 1.1708060 1.2360451 1.2417614 1.2421385 1.2684665 1.2943814 1.3241109 1.3830094 1.4199721 1.4734166 1.5093552 1.6006678 1.6297305 1.6867102 1.7340133 1.7487911 1.7829070 1.8230189 1.8547907 1.8604984 1.9005277 1.9111825 1.9466414 1.9574057 1.9880460 1.9946062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2189.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1470.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.790 274.203 Mflops Seclr4(Backtransform (CPU)) : 0.100 247.506 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 5.7 K= 0.25926 0.33333 0.08333 555 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475976 -3.3461825 -3.3444538 -3.3430538 -3.3373419 -3.3370441 -1.9684148 -1.9683453 -1.9680239 -1.9680031 -1.9679135 -1.9678470 -1.9676806 -1.9676594 -1.9667968 -1.9667883 -1.7206570 -1.7148178 -0.8100326 -0.7897677 -0.5577662 -0.5370878 -0.5295985 -0.5165183 -0.4304292 -0.3938105 -0.2050326 -0.1683831 0.2526287 0.2641404 0.2939273 0.3069133 0.3337324 0.3480384 0.3547205 0.3675784 0.3851226 0.4014342 0.4029223 0.4267977 0.4356201 0.4634878 0.4761885 0.4951168 0.5039897 0.5088391 0.5915583 0.5942898 0.6206340 0.6475008 0.8138658 0.8265095 0.8338112 0.8399017 0.8463416 0.8498047 0.8561028 0.8590324 0.8610176 0.8686512 0.8696566 0.8736364 0.8776672 0.8820235 0.8879812 0.8977727 0.9426891 0.9703236 1.0096566 1.0164916 1.0390619 1.0477939 1.0639592 1.0790475 1.1557908 1.1708071 1.2137003 1.2352198 1.2441215 1.2910347 1.2999746 1.3239748 1.3831241 1.4172657 1.4834649 1.5051228 1.6054810 1.6308630 1.6867757 1.7333154 1.7468017 1.7815387 1.8248229 1.8469303 1.8598094 1.8874194 1.9228638 1.9462594 1.9595463 1.9866947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1335.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 454.275 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.25926 0.33333 0.16667 556 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475978 -3.3461825 -3.3444536 -3.3430538 -3.3373421 -3.3370446 -1.9684124 -1.9683436 -1.9680234 -1.9680045 -1.9679048 -1.9678532 -1.9676776 -1.9676607 -1.9668043 -1.9667927 -1.7206567 -1.7148182 -0.8100340 -0.7897665 -0.5578787 -0.5369561 -0.5296088 -0.5165144 -0.4304186 -0.3938364 -0.2048257 -0.1685373 0.2481334 0.2650848 0.2991970 0.3066400 0.3333858 0.3474742 0.3502119 0.3725723 0.3860005 0.4005893 0.4021286 0.4270464 0.4351829 0.4634521 0.4763193 0.4951165 0.5040443 0.5088125 0.5917648 0.5940416 0.6198306 0.6485660 0.8115507 0.8283922 0.8352723 0.8416916 0.8463410 0.8496465 0.8562697 0.8585512 0.8612311 0.8674512 0.8691784 0.8749438 0.8770449 0.8823817 0.8877785 0.9004055 0.9475614 0.9696115 1.0002413 1.0159775 1.0422009 1.0498711 1.0634892 1.0802470 1.1493498 1.1683932 1.1816628 1.2341885 1.2471648 1.2894132 1.3170664 1.3439831 1.3835558 1.4145045 1.4937325 1.5087409 1.6158955 1.6352018 1.6864816 1.7291698 1.7440724 1.7773068 1.8275617 1.8305259 1.8533923 1.8826595 1.9168366 1.9448144 1.9787744 1.9839507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3003.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1679.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 710.414 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.33333 0.25000 557 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475975 -3.3461826 -3.3444538 -3.3430540 -3.3373424 -3.3370440 -1.9684188 -1.9683452 -1.9680175 -1.9680113 -1.9678980 -1.9678592 -1.9676683 -1.9676667 -1.9667981 -1.9667876 -1.7206562 -1.7148189 -0.8100354 -0.7897653 -0.5580306 -0.5367789 -0.5296213 -0.5165091 -0.4304046 -0.3938724 -0.2045389 -0.1687516 0.2436349 0.2655072 0.3031680 0.3092039 0.3327746 0.3449691 0.3477830 0.3775823 0.3870923 0.3972157 0.4028395 0.4274178 0.4345619 0.4634266 0.4765421 0.4951022 0.5040440 0.5087742 0.5920458 0.5937322 0.6190802 0.6495193 0.8105677 0.8293886 0.8364081 0.8445058 0.8466080 0.8495128 0.8561241 0.8583157 0.8611380 0.8657122 0.8696554 0.8750083 0.8781539 0.8825841 0.8873394 0.9041594 0.9528835 0.9693165 0.9889822 1.0165304 1.0454842 1.0515094 1.0629520 1.0817138 1.1355776 1.1552050 1.1683883 1.2352192 1.2498903 1.2859317 1.3140425 1.3779409 1.3853363 1.4205379 1.4827219 1.5373199 1.6244708 1.6450828 1.6840210 1.7200201 1.7450177 1.7712404 1.8092435 1.8251282 1.8531199 1.8816947 1.9033957 1.9451410 1.9688998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 3.6 Wall Time for VxV (hns) : 0.2 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2352.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1190.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 572.781 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.048 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.9, HORB = 0.0, DIAG = 3.3 K= 0.25926 0.33333 0.33333 558 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475975 -3.3461831 -3.3444536 -3.3430541 -3.3373424 -3.3370434 -1.9684221 -1.9683460 -1.9680245 -1.9680119 -1.9678704 -1.9678610 -1.9676771 -1.9676691 -1.9667973 -1.9667775 -1.7206557 -1.7148195 -0.8100375 -0.7897641 -0.5581801 -0.5366039 -0.5296349 -0.5165033 -0.4303902 -0.3939080 -0.2042481 -0.1689703 0.2400482 0.2655467 0.3037350 0.3152468 0.3319165 0.3416938 0.3471169 0.3819623 0.3879974 0.3936093 0.4032300 0.4278552 0.4338888 0.4634212 0.4768109 0.4950818 0.5039517 0.5087377 0.5923300 0.5934656 0.6186491 0.6499795 0.8112086 0.8296216 0.8369892 0.8467408 0.8470436 0.8491712 0.8562807 0.8587576 0.8612534 0.8643456 0.8701777 0.8750256 0.8794824 0.8827405 0.8869919 0.9084517 0.9538803 0.9714418 0.9799556 1.0188114 1.0441913 1.0558093 1.0626725 1.0831980 1.1136228 1.1465635 1.1635384 1.2377936 1.2517174 1.2829107 1.3101007 1.3839527 1.3947602 1.4488688 1.4729565 1.5608162 1.6311364 1.6586982 1.6783879 1.7114755 1.7462195 1.7668678 1.7851762 1.8198903 1.8552296 1.8794619 1.8952099 1.9438268 1.9560249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1290.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 744.578 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.25926 0.33333 0.41667 559 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475976 -3.3461832 -3.3444537 -3.3430542 -3.3373424 -3.3370445 -1.9684223 -1.9683428 -1.9680259 -1.9680193 -1.9678737 -1.9678653 -1.9676765 -1.9676696 -1.9668198 -1.9667762 -1.7206555 -1.7148198 -0.8100389 -0.7897634 -0.5582880 -0.5364779 -0.5296441 -0.5164998 -0.4303796 -0.3939347 -0.2040323 -0.1691337 0.2377798 0.2654287 0.3039686 0.3199636 0.3312043 0.3396505 0.3467300 0.3850271 0.3880624 0.3912734 0.4032311 0.4282512 0.4333444 0.4634293 0.4770417 0.4950579 0.5038208 0.5087115 0.5925350 0.5932948 0.6185090 0.6500181 0.8127386 0.8288317 0.8376598 0.8463815 0.8480303 0.8495925 0.8562379 0.8588112 0.8613645 0.8633127 0.8702664 0.8757575 0.8801180 0.8835816 0.8863672 0.9119135 0.9506294 0.9735992 0.9767361 1.0229323 1.0392080 1.0611142 1.0639648 1.0843884 1.0943801 1.1423190 1.1601693 1.2405181 1.2523167 1.2811907 1.3069529 1.3846953 1.3973912 1.4664584 1.4857725 1.5636364 1.6420263 1.6695944 1.6795044 1.7053352 1.7420896 1.7538119 1.7739557 1.8181898 1.8501525 1.8819020 1.8903754 1.9395426 1.9487744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.100 3353.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 1058.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.680 364.497 Mflops Seclr4(Backtransform (CPU)) : 0.430 57.789 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 5.2 K= 0.25926 0.33333 0.50000 560 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475978 -3.3461833 -3.3444535 -3.3430545 -3.3373429 -3.3370448 -1.9684240 -1.9683494 -1.9680449 -1.9680263 -1.9678739 -1.9678721 -1.9676707 -1.9676697 -1.9668226 -1.9667894 -1.7206554 -1.7148201 -0.8100389 -0.7897640 -0.5583278 -0.5364322 -0.5296481 -0.5164987 -0.4303767 -0.3939448 -0.2039528 -0.1691940 0.2370068 0.2653604 0.3040979 0.3215857 0.3310538 0.3389597 0.3465921 0.3861627 0.3875231 0.3908925 0.4031469 0.4284199 0.4331252 0.4634345 0.4771361 0.4950461 0.5037540 0.5086961 0.5926086 0.5932378 0.6184922 0.6499704 0.8135014 0.8282798 0.8378031 0.8458247 0.8483445 0.8499246 0.8561698 0.8588524 0.8614202 0.8627081 0.8701098 0.8761491 0.8801905 0.8848488 0.8849556 0.9131910 0.9486549 0.9728601 0.9777682 1.0263285 1.0353208 1.0616840 1.0685766 1.0845942 1.0848563 1.1408976 1.1589611 1.2417518 1.2522654 1.2806957 1.3057375 1.3849161 1.3978551 1.4642055 1.5069597 1.5546185 1.6480588 1.6706775 1.6939310 1.7003438 1.7294346 1.7463330 1.7757706 1.8184540 1.8463207 1.8860123 1.8862959 1.9358726 1.9481138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 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 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) : 1.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2235.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1169.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 419.172 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.022 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 4.3 K= 0.25926 0.37037 0.00000 561 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475481 -3.3464267 -3.3442164 -3.3431078 -3.3373111 -3.3370738 -1.9684001 -1.9683367 -1.9680405 -1.9680262 -1.9679094 -1.9678551 -1.9676899 -1.9676735 -1.9668118 -1.9667921 -1.7196800 -1.7150474 -0.8108109 -0.7951957 -0.5556194 -0.5378392 -0.5305620 -0.5184576 -0.4240421 -0.3952667 -0.1988824 -0.1692947 0.2505924 0.2557585 0.2944219 0.3053232 0.3396752 0.3560584 0.3590294 0.3662596 0.3907787 0.4012328 0.4037032 0.4272763 0.4359242 0.4573981 0.4757167 0.4927345 0.4995864 0.5085593 0.5855137 0.5910354 0.6192833 0.6417632 0.8144801 0.8222692 0.8353502 0.8391577 0.8464630 0.8499096 0.8554012 0.8578973 0.8617166 0.8671239 0.8724132 0.8736064 0.8785273 0.8810660 0.8897562 0.8927623 0.9432218 0.9617356 1.0058166 1.0166219 1.0435500 1.0523169 1.0706209 1.0801021 1.1629207 1.1648487 1.2441456 1.2466452 1.2524813 1.2776781 1.2923562 1.3286565 1.4029371 1.4387615 1.4791246 1.5182733 1.5825605 1.6217092 1.6699069 1.7410041 1.7624800 1.7703700 1.8224452 1.8359429 1.8738261 1.9070352 1.9134240 1.9296192 1.9767427 1.9909506 1.9961601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2976.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 944.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 579.415 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.5 K= 0.25926 0.37037 0.08333 562 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475478 -3.3464266 -3.3442157 -3.3431076 -3.3373100 -3.3370739 -1.9684018 -1.9683353 -1.9680278 -1.9680111 -1.9678976 -1.9678459 -1.9676778 -1.9676700 -1.9667994 -1.9667856 -1.7196800 -1.7150473 -0.8108105 -0.7951949 -0.5556548 -0.5378055 -0.5305592 -0.5184509 -0.4240398 -0.3952749 -0.1988107 -0.1693344 0.2480896 0.2564684 0.2966322 0.3054982 0.3395208 0.3547240 0.3583939 0.3683816 0.3908960 0.4004450 0.4039525 0.4274284 0.4357999 0.4573280 0.4757601 0.4928023 0.4996122 0.5085597 0.5855381 0.5907651 0.6188712 0.6420217 0.8132586 0.8240327 0.8360869 0.8397395 0.8465489 0.8502670 0.8555787 0.8579404 0.8619756 0.8675574 0.8716660 0.8748382 0.8780426 0.8817699 0.8896004 0.8941350 0.9448127 0.9615942 1.0060042 1.0133733 1.0434825 1.0537284 1.0707281 1.0801698 1.1589490 1.1648422 1.2249317 1.2462342 1.2488323 1.2885331 1.3049433 1.3309370 1.4030195 1.4376555 1.4879259 1.5122250 1.5905950 1.6222543 1.6709814 1.7379382 1.7625215 1.7693653 1.8208109 1.8390921 1.8630529 1.8964359 1.9161512 1.9355541 1.9785860 1.9950456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 1021.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 341.439 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 5.1 K= 0.25926 0.37037 0.16667 563 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475478 -3.3464264 -3.3442159 -3.3431079 -3.3373101 -3.3370744 -1.9684041 -1.9683379 -1.9680362 -1.9680113 -1.9679030 -1.9678531 -1.9676804 -1.9676696 -1.9668084 -1.9667941 -1.7196799 -1.7150477 -0.8108124 -0.7951946 -0.5557531 -0.5377167 -0.5305522 -0.5184373 -0.4240350 -0.3952979 -0.1986142 -0.1694444 0.2433990 0.2567134 0.3018670 0.3065182 0.3390390 0.3514420 0.3578863 0.3726367 0.3911842 0.3982246 0.4044548 0.4278819 0.4354253 0.4571411 0.4758824 0.4929609 0.4996488 0.5085454 0.5855869 0.5900276 0.6178987 0.6425071 0.8119827 0.8264946 0.8374652 0.8415430 0.8461041 0.8502344 0.8553220 0.8577285 0.8619933 0.8676274 0.8700067 0.8753152 0.8777784 0.8824504 0.8888919 0.8972816 0.9488403 0.9609744 1.0033709 1.0076351 1.0445280 1.0559127 1.0708162 1.0803521 1.1496747 1.1613206 1.1964637 1.2488382 1.2496561 1.2856922 1.3173921 1.3546289 1.4033769 1.4378024 1.4981732 1.5110831 1.6078682 1.6240512 1.6736039 1.7291413 1.7627809 1.7664799 1.8171341 1.8380906 1.8526545 1.8761054 1.9151917 1.9363708 1.9869004 1.9981707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1754.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 793.651 Mflops Seclr4(Backtransform (CPU)) : 0.040 618.750 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.25926 0.37037 0.25000 564 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475479 -3.3464271 -3.3442163 -3.3431080 -3.3373105 -3.3370739 -1.9684103 -1.9683403 -1.9680319 -1.9680230 -1.9678930 -1.9678627 -1.9676875 -1.9676761 -1.9667973 -1.9667902 -1.7196795 -1.7150482 -0.8108148 -0.7951942 -0.5558846 -0.5375980 -0.5305407 -0.5184182 -0.4240288 -0.3953286 -0.1983421 -0.1695981 0.2387041 0.2560781 0.3052861 0.3114293 0.3381538 0.3479110 0.3575641 0.3774382 0.3913840 0.3950956 0.4047385 0.4286408 0.4348431 0.4569154 0.4760948 0.4931327 0.4996554 0.5085290 0.5856411 0.5890726 0.6168829 0.6427479 0.8122434 0.8280998 0.8383960 0.8442727 0.8460288 0.8502981 0.8549551 0.8580149 0.8619501 0.8672480 0.8695711 0.8749744 0.8785572 0.8829720 0.8883810 0.9016941 0.9524944 0.9620039 0.9918303 1.0081865 1.0468056 1.0572532 1.0709073 1.0808749 1.1340590 1.1539602 1.1785834 1.2496125 1.2538677 1.2817395 1.3156630 1.3872071 1.4043146 1.4453509 1.4868097 1.5379102 1.6213452 1.6330187 1.6749273 1.7173199 1.7615791 1.7642491 1.8072489 1.8269220 1.8571727 1.8589578 1.9055769 1.9339933 1.9711537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2541.095 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 1139.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.800 275.285 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 5.9 K= 0.25926 0.37037 0.33333 565 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475480 -3.3464271 -3.3442163 -3.3431080 -3.3373101 -3.3370735 -1.9684095 -1.9683430 -1.9680294 -1.9680156 -1.9678740 -1.9678622 -1.9676873 -1.9676755 -1.9667911 -1.9667800 -1.7196790 -1.7150487 -0.8108160 -0.7951930 -0.5560139 -0.5374815 -0.5305282 -0.5183989 -0.4240220 -0.3953591 -0.1980658 -0.1697558 0.2349225 0.2550965 0.3067942 0.3184137 0.3368438 0.3451193 0.3573714 0.3819988 0.3899352 0.3931679 0.4044585 0.4296789 0.4340831 0.4567222 0.4763657 0.4932598 0.4996010 0.5085175 0.5856844 0.5881912 0.6161352 0.6425894 0.8141256 0.8287175 0.8386665 0.8462671 0.8473101 0.8498609 0.8551728 0.8588517 0.8622862 0.8663227 0.8702423 0.8747235 0.8792273 0.8838686 0.8881588 0.9070516 0.9524443 0.9666578 0.9802054 1.0092403 1.0478787 1.0592112 1.0713451 1.0818642 1.1143850 1.1460100 1.1705361 1.2508219 1.2574162 1.2786673 1.3124890 1.4025866 1.4072189 1.4685186 1.4792826 1.5618797 1.6269062 1.6509838 1.6703084 1.7085661 1.7569363 1.7632444 1.7909926 1.8212275 1.8469407 1.8647677 1.8913686 1.9309872 1.9507436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2077.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 1095.608 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 497.879 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 3.8 K= 0.25926 0.37037 0.41667 566 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475484 -3.3464270 -3.3442164 -3.3431078 -3.3373104 -3.3370746 -1.9684141 -1.9683376 -1.9680350 -1.9680298 -1.9678697 -1.9678668 -1.9676846 -1.9676760 -1.9668176 -1.9667826 -1.7196789 -1.7150490 -0.8108177 -0.7951926 -0.5561081 -0.5373992 -0.5305183 -0.5183854 -0.4240173 -0.3953817 -0.1978610 -0.1698742 0.2325111 0.2542762 0.3080025 0.3236225 0.3357051 0.3434027 0.3573399 0.3853901 0.3870847 0.3932077 0.4037418 0.4308760 0.4331568 0.4565981 0.4765980 0.4933251 0.4995039 0.5085083 0.5857120 0.5875879 0.6157150 0.6422520 0.8165053 0.8283201 0.8385953 0.8466889 0.8483393 0.8492244 0.8556707 0.8588964 0.8625244 0.8655908 0.8704779 0.8749046 0.8795561 0.8850235 0.8879460 0.9113870 0.9506981 0.9704221 0.9728545 1.0101011 1.0460914 1.0644353 1.0721923 1.0828616 1.0965902 1.1404727 1.1668960 1.2522392 1.2587916 1.2774269 1.3098755 1.4050917 1.4095802 1.4716678 1.5062812 1.5661042 1.6373558 1.6623995 1.6691475 1.7021848 1.7500083 1.7533266 1.7865991 1.8178179 1.8438163 1.8640371 1.8820413 1.9260210 1.9356561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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) : 4.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1764.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 1016.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 454.695 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.227 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.5, HORB = 0.0, DIAG = 4.2 K= 0.25926 0.37037 0.50000 567 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475485 -3.3464271 -3.3442165 -3.3431080 -3.3373104 -3.3370748 -1.9684146 -1.9683388 -1.9680414 -1.9680348 -1.9678727 -1.9678711 -1.9676911 -1.9676768 -1.9668175 -1.9667813 -1.7196788 -1.7150491 -0.8108181 -0.7951927 -0.5561423 -0.5373693 -0.5305150 -0.5183807 -0.4240158 -0.3953900 -0.1977854 -0.1699181 0.2316858 0.2539625 0.3085126 0.3254194 0.3354203 0.3427789 0.3573683 0.3855707 0.3869502 0.3933433 0.4033140 0.4320712 0.4320721 0.4565554 0.4766921 0.4933423 0.4994582 0.5085023 0.5857251 0.5873728 0.6155851 0.6420849 0.8177208 0.8278591 0.8386652 0.8467744 0.8482969 0.8493127 0.8558658 0.8589776 0.8627111 0.8650667 0.8704516 0.8750447 0.8795742 0.8853417 0.8880047 0.9130803 0.9497547 0.9683994 0.9737770 1.0104535 1.0448163 1.0683403 1.0737968 1.0832771 1.0871520 1.1385158 1.1657656 1.2530015 1.2587815 1.2773178 1.3088785 1.4058664 1.4096014 1.4701663 1.5316682 1.5532841 1.6431835 1.6644888 1.6777352 1.6958843 1.7395443 1.7518187 1.7891026 1.8163278 1.8432774 1.8602594 1.8811227 1.9215796 1.9319255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.5 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6706.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1829.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 687.871 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.227 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.40741 0.00000 568 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474678 -3.3466554 -3.3439938 -3.3431912 -3.3372777 -3.3371055 -1.9683894 -1.9683378 -1.9680448 -1.9680364 -1.9678969 -1.9678590 -1.9676932 -1.9676843 -1.9668144 -1.9667951 -1.7187428 -1.7153843 -0.8110076 -0.7999466 -0.5530137 -0.5392190 -0.5305026 -0.5206464 -0.4182698 -0.3975664 -0.1927515 -0.1710572 0.2468528 0.2496905 0.2966703 0.3038026 0.3450035 0.3564841 0.3674698 0.3684721 0.3967128 0.3988477 0.4054479 0.4249674 0.4370047 0.4519641 0.4757950 0.4891326 0.4975970 0.5074808 0.5813867 0.5867365 0.6201386 0.6369868 0.8139828 0.8196489 0.8370481 0.8390367 0.8473765 0.8500934 0.8546427 0.8565737 0.8625247 0.8661554 0.8737515 0.8754954 0.8788861 0.8810923 0.8897435 0.8909340 0.9446953 0.9541867 0.9982099 1.0159814 1.0494045 1.0579125 1.0758154 1.0803042 1.1598509 1.1646274 1.2440880 1.2516452 1.2598793 1.2851245 1.2960482 1.3372841 1.4217846 1.4505591 1.4892696 1.5337172 1.5742083 1.6204131 1.6559976 1.7184712 1.7430207 1.7559222 1.8232051 1.8392281 1.8931671 1.8951771 1.9198962 1.9319794 1.9963737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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 4719.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1339.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.750 352.365 Mflops Seclr4(Backtransform (CPU)) : 0.040 615.043 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 4.6 K= 0.25926 0.40741 0.08333 569 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474675 -3.3466552 -3.3439935 -3.3431909 -3.3372766 -3.3371056 -1.9683862 -1.9683393 -1.9680319 -1.9680290 -1.9678938 -1.9678539 -1.9676884 -1.9676792 -1.9667986 -1.9667866 -1.7187428 -1.7153842 -0.8110066 -0.7999463 -0.5530432 -0.5392041 -0.5304910 -0.5206367 -0.4182701 -0.3975733 -0.1926868 -0.1710774 0.2443770 0.2500886 0.2988110 0.3044424 0.3448327 0.3554909 0.3673067 0.3698905 0.3966048 0.3981635 0.4056602 0.4251028 0.4369524 0.4518546 0.4758623 0.4893197 0.4975496 0.5074796 0.5812983 0.5862842 0.6197437 0.6370306 0.8132863 0.8214988 0.8376464 0.8396941 0.8473236 0.8506759 0.8546006 0.8567580 0.8626231 0.8664289 0.8731480 0.8759732 0.8784800 0.8817784 0.8894524 0.8923642 0.9460855 0.9540385 0.9984351 1.0134544 1.0487799 1.0593107 1.0758791 1.0799375 1.1562496 1.1626661 1.2363886 1.2489896 1.2531865 1.2850329 1.3124405 1.3413498 1.4216276 1.4520002 1.4953305 1.5277326 1.5834167 1.6208691 1.6578348 1.7154952 1.7442193 1.7552562 1.8222812 1.8388627 1.8764606 1.8971576 1.9156939 1.9377289 1.9919781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1869.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 572.021 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.034 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.25926 0.40741 0.16667 570 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474672 -3.3466556 -3.3439933 -3.3431910 -3.3372771 -3.3371055 -1.9683896 -1.9683330 -1.9680290 -1.9680282 -1.9678882 -1.9678523 -1.9676906 -1.9676803 -1.9668020 -1.9667932 -1.7187428 -1.7153845 -0.8110084 -0.7999468 -0.5531254 -0.5391654 -0.5304584 -0.5206133 -0.4182709 -0.3975923 -0.1925094 -0.1711337 0.2398427 0.2494102 0.3038562 0.3067042 0.3442955 0.3530963 0.3672824 0.3731400 0.3960403 0.3965112 0.4059736 0.4255503 0.4367805 0.4515584 0.4760580 0.4897997 0.4974048 0.5074737 0.5810408 0.5850657 0.6187893 0.6369972 0.8131418 0.8244104 0.8388913 0.8411976 0.8467635 0.8512295 0.8541920 0.8570388 0.8627347 0.8666398 0.8721609 0.8760729 0.8781998 0.8830003 0.8890332 0.8953318 0.9495379 0.9538784 0.9984655 1.0063146 1.0486344 1.0617438 1.0756709 1.0793762 1.1462580 1.1562333 1.2143816 1.2497558 1.2549972 1.2810452 1.3239732 1.3624056 1.4220831 1.4561048 1.5110628 1.5193437 1.6022150 1.6220026 1.6627646 1.7073744 1.7469613 1.7534793 1.8200664 1.8322144 1.8670935 1.8722258 1.9187634 1.9333262 1.9954473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1461.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 543.176 Mflops Seclr4(Backtransform (CPU)) : 0.040 616.277 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 3.3 K= 0.25926 0.40741 0.25000 571 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474677 -3.3466556 -3.3439934 -3.3431911 -3.3372768 -3.3371057 -1.9683960 -1.9683352 -1.9680388 -1.9680250 -1.9678802 -1.9678651 -1.9676937 -1.9676800 -1.9667939 -1.9667865 -1.7187426 -1.7153849 -0.8110100 -0.7999472 -0.5532354 -0.5391141 -0.5304142 -0.5205815 -0.4182735 -0.3976182 -0.1922646 -0.1712135 0.2352003 0.2477404 0.3074978 0.3127567 0.3432189 0.3502983 0.3674688 0.3773524 0.3930614 0.3962491 0.4058058 0.4263716 0.4364777 0.4511924 0.4763873 0.4904007 0.4971791 0.5074706 0.5806512 0.5834450 0.6177287 0.6366727 0.8145906 0.8265704 0.8396502 0.8436316 0.8467737 0.8514810 0.8536887 0.8578640 0.8627742 0.8670511 0.8715497 0.8754236 0.8783834 0.8839035 0.8888479 0.8997351 0.9512290 0.9568249 0.9930862 1.0004850 1.0503638 1.0633585 1.0748335 1.0801231 1.1311906 1.1464159 1.1986495 1.2506656 1.2589080 1.2764107 1.3246126 1.3862350 1.4266195 1.4651137 1.5099780 1.5379316 1.6211617 1.6257433 1.6677037 1.6968156 1.7499493 1.7514002 1.8113523 1.8245961 1.8434008 1.8697952 1.9081127 1.9278150 1.9823373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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 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) : 0.8 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)) : 0.770 1294.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.200 255.642 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 6.1 K= 0.25926 0.40741 0.33333 572 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474680 -3.3466557 -3.3439934 -3.3431911 -3.3372769 -3.3371055 -1.9683959 -1.9683355 -1.9680371 -1.9680315 -1.9678735 -1.9678684 -1.9676942 -1.9676816 -1.9667933 -1.9667818 -1.7187423 -1.7153852 -0.8110114 -0.7999466 -0.5533435 -0.5390652 -0.5303686 -0.5205495 -0.4182751 -0.3976437 -0.1920160 -0.1712967 0.2313911 0.2458986 0.3102197 0.3198561 0.3414994 0.3479430 0.3679781 0.3816929 0.3894771 0.3961544 0.4048719 0.4274647 0.4360642 0.4508636 0.4767815 0.4909426 0.4969076 0.5074715 0.5802242 0.5818733 0.6168784 0.6360991 0.8172224 0.8278836 0.8397424 0.8450448 0.8478104 0.8508471 0.8544863 0.8584013 0.8631606 0.8671616 0.8717313 0.8747203 0.8786307 0.8845619 0.8895948 0.9052165 0.9507431 0.9624306 0.9813044 0.9989621 1.0529873 1.0640225 1.0752200 1.0818399 1.1138128 1.1363249 1.1898397 1.2512796 1.2623554 1.2730226 1.3233933 1.3948723 1.4347153 1.4843968 1.5087223 1.5617891 1.6260492 1.6443985 1.6636478 1.6914263 1.7490948 1.7524561 1.7947523 1.8164286 1.8280686 1.8744281 1.8929780 1.9235788 1.9495547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3333.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1818.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 687.285 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.25926 0.40741 0.41667 573 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3474680 -3.3466557 -3.3439934 -3.3431909 -3.3372773 -3.3371059 -1.9683984 -1.9683382 -1.9680388 -1.9680383 -1.9678719 -1.9678699 -1.9676858 -1.9676817 -1.9668073 -1.9667876 -1.7187421 -1.7153855 -0.8110123 -0.7999461 -0.5534222 -0.5390313 -0.5303343 -0.5205267 -0.4182767 -0.3976626 -0.1918318 -0.1713598 0.2289348 0.2445333 0.3124215 0.3251985 0.3398264 0.3463241 0.3687774 0.3844831 0.3870108 0.3961330 0.4034932 0.4284704 0.4356402 0.4506457 0.4771154 0.4913015 0.4966702 0.5074755 0.5799128 0.5807397 0.6163552 0.6355519 0.8199890 0.8280298 0.8395944 0.8457322 0.8486647 0.8498098 0.8554730 0.8588377 0.8636098 0.8667660 0.8720394 0.8745485 0.8787729 0.8849484 0.8907742 0.9102578 0.9506867 0.9663714 0.9717483 0.9969803 1.0535819 1.0679389 1.0767519 1.0834902 1.0977722 1.1288701 1.1854307 1.2517930 1.2634712 1.2720019 1.3223341 1.3954874 1.4388257 1.4973880 1.5257473 1.5703294 1.6353710 1.6531235 1.6609262 1.6892000 1.7470791 1.7499808 1.7825229 1.8040420 1.8279418 1.8792146 1.8820427 1.9177130 1.9252178 1.9872840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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)) : 0.130 2533.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 621.414 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.40741 0.50000 574 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3474679 -3.3466556 -3.3439933 -3.3431908 -3.3372767 -3.3371061 -1.9683974 -1.9683360 -1.9680387 -1.9680210 -1.9678718 -1.9678626 -1.9676805 -1.9676798 -1.9668116 -1.9667733 -1.7187420 -1.7153856 -0.8110124 -0.7999459 -0.5534504 -0.5390186 -0.5303212 -0.5205179 -0.4182769 -0.3976695 -0.1917638 -0.1713833 0.2280901 0.2440349 0.3133193 0.3271521 0.3392316 0.3456505 0.3692529 0.3839567 0.3876047 0.3961391 0.4027533 0.4288966 0.4354458 0.4505721 0.4772514 0.4914265 0.4965787 0.5074807 0.5798377 0.5802904 0.6161802 0.6353324 0.8214013 0.8278539 0.8395124 0.8461492 0.8490791 0.8494641 0.8560039 0.8591270 0.8640258 0.8666363 0.8721618 0.8747143 0.8788828 0.8851813 0.8916559 0.9123431 0.9511614 0.9648218 0.9707494 0.9958653 1.0531808 1.0722879 1.0783908 1.0842376 1.0887202 1.1260999 1.1840815 1.2520168 1.2633838 1.2721233 1.3219565 1.3951571 1.4398599 1.4985743 1.5508482 1.5574527 1.6428274 1.6504611 1.6677691 1.6855518 1.7440456 1.7476530 1.7806534 1.7998220 1.8283278 1.8784612 1.8815477 1.9097962 1.9210032 1.9798832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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) : 1.5 number of local orbitals, nlo (hamilt) 90 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2402.445 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1506.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.460 301.652 Mflops Seclr4(Backtransform (CPU)) : 0.050 492.944 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 5.3 K= 0.25926 0.44444 0.00000 575 MATRIX SIZE 1003 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473577 -3.3468655 -3.3437883 -3.3433025 -3.3372433 -3.3371387 -1.9683809 -1.9683384 -1.9680502 -1.9680378 -1.9678949 -1.9678598 -1.9676991 -1.9676874 -1.9668131 -1.9667945 -1.7178712 -1.7158361 -0.8104939 -0.8038997 -0.5501016 -0.5413976 -0.5293831 -0.5229894 -0.4130621 -0.4005801 -0.1869649 -0.1737128 0.2441170 0.2454516 0.2984827 0.3024850 0.3493642 0.3557942 0.3713060 0.3744639 0.3976868 0.4027743 0.4058115 0.4201647 0.4387266 0.4473557 0.4765673 0.4848022 0.4981493 0.5055149 0.5791278 0.5827875 0.6223930 0.6326929 0.8140588 0.8174836 0.8380424 0.8390622 0.8487372 0.8503063 0.8537905 0.8556462 0.8632041 0.8651096 0.8750137 0.8762875 0.8798629 0.8819034 0.8878263 0.8906881 0.9443778 0.9483277 0.9967430 1.0120034 1.0551395 1.0617979 1.0790943 1.0798941 1.1574718 1.1635030 1.2440691 1.2503265 1.2680205 1.2833794 1.3109664 1.3421335 1.4325709 1.4510228 1.5102448 1.5507066 1.5795938 1.6262719 1.6508875 1.6941258 1.6957187 1.7287047 1.8402250 1.8408093 1.8879364 1.8999449 1.9331656 1.9436621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1083.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 358.312 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 4.8 K= 0.25926 0.44444 0.08333 576 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473572 -3.3468658 -3.3437881 -3.3433025 -3.3372427 -3.3371387 -1.9683764 -1.9683333 -1.9680384 -1.9680336 -1.9678866 -1.9678616 -1.9676984 -1.9676873 -1.9667995 -1.9667887 -1.7178713 -1.7158359 -0.8104941 -0.8038992 -0.5501249 -0.5413971 -0.5293666 -0.5229766 -0.4130642 -0.4005856 -0.1869108 -0.1737120 0.2419690 0.2453089 0.3004796 0.3035645 0.3492115 0.3553228 0.3718170 0.3746429 0.3972549 0.4023497 0.4061075 0.4202144 0.4387279 0.4472502 0.4766826 0.4850415 0.4980771 0.5055017 0.5788932 0.5822552 0.6220286 0.6325602 0.8140147 0.8190766 0.8386233 0.8395524 0.8486570 0.8508933 0.8538201 0.8558554 0.8632498 0.8653253 0.8745742 0.8766221 0.8795511 0.8825002 0.8880392 0.8914247 0.9455289 0.9485069 0.9966318 1.0102644 1.0545417 1.0630410 1.0786340 1.0793630 1.1538518 1.1604925 1.2426247 1.2502605 1.2584851 1.2812020 1.3226284 1.3466974 1.4328435 1.4553008 1.5137268 1.5482298 1.5857414 1.6271433 1.6526042 1.6884997 1.7008173 1.7282901 1.8364575 1.8427360 1.8783168 1.8924483 1.9342694 1.9467901 1.9923285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1003 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for us (hamilt) : 0.4 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 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 4204.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1903.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 715.622 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.468 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.25926 0.44444 0.16667 577 MATRIX SIZE 1003 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473572 -3.3468662 -3.3437883 -3.3433026 -3.3372429 -3.3371389 -1.9683790 -1.9683484 -1.9680439 -1.9680380 -1.9678904 -1.9678599 -1.9676988 -1.9676873 -1.9668041 -1.9667969 -1.7178714 -1.7158363 -0.8104958 -0.8039006 -0.5501902 -0.5413972 -0.5293224 -0.5229446 -0.4130714 -0.4006031 -0.1867632 -0.1737108 0.2378783 0.2436418 0.3052674 0.3068382 0.3486791 0.3538928 0.3731002 0.3755306 0.3959911 0.4014708 0.4063830 0.4204489 0.4387098 0.4469797 0.4770149 0.4856730 0.4978655 0.5054667 0.5782289 0.5808036 0.6211188 0.6321268 0.8149552 0.8220011 0.8396617 0.8407887 0.8480633 0.8517228 0.8532022 0.8561050 0.8632569 0.8654127 0.8739655 0.8764571 0.8787464 0.8829636 0.8885252 0.8934866 0.9484836 0.9489541 0.9958232 1.0048503 1.0539394 1.0657532 1.0759963 1.0794424 1.1438190 1.1520987 1.2312935 1.2493034 1.2561404 1.2758565 1.3331567 1.3619682 1.4365970 1.4660149 1.5244979 1.5445288 1.5997468 1.6286417 1.6578344 1.6811484 1.7062902 1.7273964 1.8280761 1.8410259 1.8651727 1.8743634 1.9272004 1.9427809 1.9942404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1215.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 572.990 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.4, HORB = 0.0, DIAG = 3.3 K= 0.25926 0.44444 0.25000 578 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473578 -3.3468660 -3.3437878 -3.3433022 -3.3372424 -3.3371391 -1.9683789 -1.9683477 -1.9680398 -1.9680274 -1.9678762 -1.9678677 -1.9676897 -1.9676832 -1.9667948 -1.9667930 -1.7178712 -1.7158365 -0.8104957 -0.8039016 -0.5502772 -0.5413963 -0.5292609 -0.5229005 -0.4130802 -0.4006249 -0.1865595 -0.1737105 0.2334927 0.2410549 0.3096086 0.3131083 0.3475234 0.3518036 0.3743427 0.3779404 0.3940029 0.4006078 0.4058908 0.4210115 0.4386442 0.4466590 0.4775380 0.4865228 0.4975424 0.5054219 0.5772637 0.5788366 0.6200509 0.6314141 0.8172509 0.8247856 0.8404722 0.8427910 0.8480024 0.8520247 0.8531979 0.8573386 0.8635558 0.8660157 0.8738129 0.8763537 0.8783858 0.8837059 0.8896745 0.8974891 0.9491309 0.9531668 0.9925176 0.9971695 1.0550149 1.0688858 1.0725947 1.0807303 1.1296215 1.1403590 1.2186102 1.2491694 1.2592367 1.2707365 1.3359740 1.3753508 1.4487246 1.4802358 1.5419619 1.5436604 1.6173324 1.6292615 1.6645754 1.6734894 1.7114287 1.7270664 1.8125486 1.8300730 1.8504237 1.8700669 1.9087123 1.9352191 1.9948338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1812.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 588.202 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.9 K= 0.25926 0.44444 0.33333 579 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473578 -3.3468661 -3.3437877 -3.3433022 -3.3372425 -3.3371389 -1.9683800 -1.9683467 -1.9680415 -1.9680341 -1.9678731 -1.9678692 -1.9676904 -1.9676813 -1.9667970 -1.9667895 -1.7178710 -1.7158367 -0.8104970 -0.8039017 -0.5503632 -0.5413974 -0.5291993 -0.5228567 -0.4130892 -0.4006462 -0.1863532 -0.1737126 0.2297978 0.2385216 0.3135629 0.3198447 0.3455477 0.3496934 0.3757330 0.3811301 0.3916088 0.3999689 0.4044536 0.4218084 0.4385174 0.4463900 0.4781316 0.4873552 0.4971663 0.5053761 0.5762098 0.5769072 0.6191379 0.6305972 0.8202116 0.8267104 0.8407932 0.8438992 0.8483434 0.8510423 0.8548192 0.8580534 0.8641021 0.8666219 0.8740171 0.8757737 0.8781264 0.8838393 0.8918388 0.9026118 0.9498444 0.9579517 0.9827343 0.9918440 1.0578980 1.0691747 1.0733113 1.0832493 1.1139103 1.1279235 1.2102076 1.2485995 1.2620142 1.2676932 1.3364249 1.3792731 1.4633908 1.4995180 1.5427553 1.5657690 1.6274297 1.6372602 1.6597243 1.6752717 1.7159439 1.7281556 1.7935804 1.8056261 1.8485224 1.8727334 1.8920606 1.9291929 1.9561643 1.9962083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 0.9 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)) : 1.000 1000.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.080 219.298 Mflops Seclr4(Backtransform (CPU)) : 0.100 250.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 7.3 K= 0.25926 0.44444 0.41667 580 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473579 -3.3468661 -3.3437882 -3.3433023 -3.3372428 -3.3371389 -1.9683806 -1.9683457 -1.9680392 -1.9680342 -1.9678726 -1.9678705 -1.9676935 -1.9676873 -1.9667984 -1.9667900 -1.7178709 -1.7158369 -0.8104988 -0.8039016 -0.5504252 -0.5413990 -0.5291545 -0.5228250 -0.4130959 -0.4006623 -0.1862008 -0.1737155 0.2273808 0.2367381 0.3167217 0.3250045 0.3434832 0.3479261 0.3775724 0.3831038 0.3899961 0.3996363 0.4025579 0.4225029 0.4383823 0.4462260 0.4786233 0.4879556 0.4968474 0.5053417 0.5752597 0.5756448 0.6185461 0.6299537 0.8229124 0.8276091 0.8404988 0.8442827 0.8487971 0.8501625 0.8561558 0.8585765 0.8646934 0.8667629 0.8743360 0.8754895 0.8778424 0.8838896 0.8945198 0.9077828 0.9512566 0.9615203 0.9728397 0.9867385 1.0599707 1.0709991 1.0768246 1.0865648 1.0990669 1.1176359 1.2055533 1.2478009 1.2630116 1.2671558 1.3363576 1.3789563 1.4712828 1.5213096 1.5454020 1.5823609 1.6272501 1.6516935 1.6549232 1.6767369 1.7189109 1.7297923 1.7742681 1.7877187 1.8497219 1.8777443 1.8848381 1.9173090 1.9324766 1.9701368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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 4761.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2173.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 793.651 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.25926 0.44444 0.50000 581 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473579 -3.3468660 -3.3437886 -3.3433023 -3.3372423 -3.3371395 -1.9683802 -1.9683485 -1.9680504 -1.9680266 -1.9678705 -1.9678690 -1.9676959 -1.9676899 -1.9668069 -1.9667792 -1.7178709 -1.7158369 -0.8104994 -0.8039017 -0.5504481 -0.5413998 -0.5291382 -0.5228132 -0.4130978 -0.4006682 -0.1861446 -0.1737168 0.2265440 0.2361011 0.3179980 0.3269891 0.3426226 0.3471103 0.3788287 0.3829372 0.3899686 0.3995846 0.4015152 0.4227773 0.4383217 0.4461733 0.4788175 0.4881749 0.4967180 0.5053309 0.5748192 0.5752722 0.6183418 0.6297114 0.8242376 0.8276399 0.8402967 0.8444830 0.8489749 0.8498232 0.8566630 0.8587517 0.8648967 0.8668925 0.8743698 0.8754392 0.8776580 0.8838489 0.8957615 0.9100381 0.9527948 0.9614520 0.9695982 0.9840391 1.0602323 1.0732512 1.0812025 1.0887420 1.0895547 1.1131892 1.2040834 1.2474421 1.2630125 1.2674123 1.3363146 1.3784604 1.4734643 1.5302918 1.5495304 1.5849328 1.6294427 1.6485933 1.6655050 1.6733023 1.7198738 1.7301692 1.7649301 1.7820920 1.8504018 1.8808723 1.8873250 1.9018196 1.9300842 1.9592818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2579.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1306.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 425.825 Mflops Seclr4(Backtransform (CPU)) : 0.050 491.962 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 4.1 K= 0.25926 0.48148 0.00000 582 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472195 -3.3470542 -3.3436030 -3.3434408 -3.3372073 -3.3371728 -1.9683502 -1.9683495 -1.9680538 -1.9680446 -1.9678862 -1.9678702 -1.9677010 -1.9676875 -1.9667896 -1.9667869 -1.7170865 -1.7164046 -0.8091726 -0.8069828 -0.5470691 -0.5441005 -0.5275587 -0.5253499 -0.4083779 -0.4042074 -0.1817502 -0.1772925 0.2427827 0.2431634 0.2999611 0.3012490 0.3525189 0.3545650 0.3744086 0.3764228 0.4003817 0.4041216 0.4082618 0.4141190 0.4408630 0.4436650 0.4782494 0.4810097 0.5002000 0.5028984 0.5786954 0.5799757 0.6253820 0.6288334 0.8147145 0.8158097 0.8388585 0.8391709 0.8501962 0.8504682 0.8538323 0.8545393 0.8638568 0.8644583 0.8758568 0.8762137 0.8813262 0.8824137 0.8875108 0.8891584 0.9437050 0.9447776 1.0002887 1.0062065 1.0599080 1.0625348 1.0799757 1.0802047 1.1580863 1.1607181 1.2451052 1.2474081 1.2749558 1.2799688 1.3266084 1.3383594 1.4383985 1.4450673 1.5360111 1.5524288 1.6011580 1.6346241 1.6480094 1.6704617 1.6716710 1.6954015 1.8433081 1.8451721 1.8911382 1.8971517 1.9483726 1.9529170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1343.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 536.579 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.9, HORB = 0.0, DIAG = 3.4 K= 0.25926 0.48148 0.08333 583 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472192 -3.3470544 -3.3436028 -3.3434401 -3.3372078 -3.3371730 -1.9683497 -1.9683472 -1.9680421 -1.9680367 -1.9678730 -1.9678705 -1.9676927 -1.9676843 -1.9667984 -1.9667952 -1.7170866 -1.7164048 -0.8091731 -0.8069830 -0.5470858 -0.5441099 -0.5275427 -0.5253362 -0.4083812 -0.4042122 -0.1817112 -0.1772715 0.2412207 0.2423226 0.3017337 0.3027130 0.3523720 0.3543456 0.3746098 0.3765083 0.4002265 0.4039585 0.4082165 0.4140348 0.4408613 0.4436114 0.4784249 0.4812335 0.5001406 0.5028671 0.5783107 0.5794786 0.6250584 0.6285835 0.8152998 0.8170127 0.8392786 0.8393732 0.8501814 0.8507899 0.8538725 0.8548033 0.8639556 0.8646835 0.8756443 0.8766215 0.8811047 0.8824482 0.8880852 0.8898072 0.9445372 0.9453128 0.9997316 1.0051242 1.0598329 1.0632451 1.0789761 1.0796534 1.1544921 1.1572968 1.2451043 1.2476546 1.2683465 1.2760622 1.3338609 1.3433698 1.4407559 1.4493774 1.5390386 1.5547795 1.6018589 1.6336519 1.6503951 1.6711348 1.6725812 1.6949919 1.8412318 1.8449498 1.8829772 1.8890276 1.9501287 1.9555727 1.9946368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.8 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)) : 0.710 1404.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 486.937 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.6 K= 0.25926 0.48148 0.16667 584 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472194 -3.3470548 -3.3436029 -3.3434402 -3.3372078 -3.3371732 -1.9683575 -1.9683523 -1.9680390 -1.9680366 -1.9678794 -1.9678686 -1.9676920 -1.9676843 -1.9667924 -1.9667890 -1.7170868 -1.7164050 -0.8091745 -0.8069841 -0.5471329 -0.5441363 -0.5274975 -0.5252964 -0.4083926 -0.4042265 -0.1816037 -0.1772138 0.2377892 0.2397149 0.3061982 0.3067045 0.3518171 0.3535395 0.3753656 0.3769264 0.3997438 0.4034470 0.4079665 0.4138689 0.4408528 0.4434810 0.4789197 0.4818506 0.4999636 0.5027668 0.5772318 0.5781007 0.6242180 0.6278868 0.8171981 0.8196188 0.8401581 0.8405240 0.8498056 0.8509641 0.8540065 0.8554102 0.8639796 0.8646877 0.8754720 0.8765084 0.8805302 0.8823080 0.8894050 0.8915068 0.9465785 0.9468437 0.9977107 1.0015047 1.0598496 1.0648509 1.0766382 1.0786962 1.1446903 1.1479927 1.2425717 1.2472601 1.2605963 1.2689012 1.3433405 1.3539229 1.4500503 1.4618377 1.5477650 1.5605089 1.6050794 1.6310064 1.6564513 1.6702905 1.6773455 1.6943089 1.8335515 1.8403631 1.8702397 1.8743426 1.9380603 1.9469926 1.9996167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3030.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.020 331.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 402.820 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 6.5 K= 0.25926 0.48148 0.25000 585 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472196 -3.3470548 -3.3436031 -3.3434403 -3.3372078 -3.3371734 -1.9683572 -1.9683521 -1.9680447 -1.9680389 -1.9678733 -1.9678706 -1.9676917 -1.9676908 -1.9667957 -1.9667911 -1.7170867 -1.7164051 -0.8091762 -0.8069849 -0.5471958 -0.5441717 -0.5274361 -0.5252422 -0.4084069 -0.4042448 -0.1814562 -0.1771355 0.2338375 0.2363632 0.3113760 0.3125990 0.3505695 0.3519998 0.3768080 0.3780836 0.3988407 0.4025933 0.4073201 0.4138192 0.4408342 0.4433362 0.4796468 0.4827142 0.4996932 0.5026133 0.5757030 0.5761887 0.6231734 0.6269447 0.8200034 0.8225774 0.8411632 0.8418325 0.8495191 0.8508054 0.8547700 0.8563337 0.8643209 0.8651223 0.8752024 0.8761109 0.8798849 0.8821465 0.8917580 0.8946905 0.9484401 0.9500244 0.9931743 0.9951308 1.0606340 1.0665197 1.0749907 1.0789475 1.1311823 1.1352113 1.2352118 1.2451040 1.2599899 1.2643598 1.3479094 1.3612061 1.4675389 1.4803616 1.5613656 1.5668685 1.6131474 1.6270733 1.6631825 1.6688050 1.6831771 1.6953006 1.8174682 1.8242950 1.8630134 1.8672273 1.9181617 1.9315783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1754.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 990.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 483.092 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.5, HORB = 0.0, DIAG = 4.0 K= 0.25926 0.48148 0.33333 586 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472196 -3.3470550 -3.3436030 -3.3434400 -3.3372078 -3.3371733 -1.9683557 -1.9683491 -1.9680458 -1.9680413 -1.9678742 -1.9678693 -1.9676951 -1.9676900 -1.9667915 -1.9667897 -1.7170866 -1.7164052 -0.8091773 -0.8069853 -0.5472580 -0.5442067 -0.5273746 -0.5251882 -0.4084210 -0.4042628 -0.1813076 -0.1770581 0.2303893 0.2332987 0.3164627 0.3186363 0.3485124 0.3499511 0.3787182 0.3800877 0.3975080 0.4014468 0.4063739 0.4139480 0.4408084 0.4432335 0.4804409 0.4836077 0.4993827 0.5024449 0.5740793 0.5742770 0.6222260 0.6260150 0.8228988 0.8250779 0.8417864 0.8428401 0.8493819 0.8502868 0.8561667 0.8572980 0.8649301 0.8657423 0.8750267 0.8761705 0.8794380 0.8819815 0.8952114 0.8991511 0.9506314 0.9535499 0.9847411 0.9875531 1.0628472 1.0676020 1.0763441 1.0811197 1.1164815 1.1213925 1.2284400 1.2416478 1.2615285 1.2633228 1.3492595 1.3632837 1.4871066 1.5011048 1.5708564 1.5796801 1.6220653 1.6264844 1.6654864 1.6691623 1.6877652 1.6990488 1.7963932 1.8002871 1.8620697 1.8675984 1.9030833 1.9200305 1.9723392 1.9854387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.060 5538.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1917.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.710 282.237 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 5.3 K= 0.25926 0.48148 0.41667 587 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3472194 -3.3470548 -3.3436029 -3.3434405 -3.3372078 -3.3371731 -1.9683578 -1.9683491 -1.9680406 -1.9680381 -1.9678730 -1.9678691 -1.9676984 -1.9676896 -1.9667919 -1.9667880 -1.7170866 -1.7164053 -0.8091781 -0.8069868 -0.5473029 -0.5442325 -0.5273293 -0.5251482 -0.4084318 -0.4042762 -0.1811981 -0.1770016 0.2280933 0.2312103 0.3204792 0.3233397 0.3463285 0.3479184 0.3807880 0.3819727 0.3961782 0.4001312 0.4055939 0.4141115 0.4407846 0.4431877 0.4810705 0.4842860 0.4991220 0.5023017 0.5727283 0.5729803 0.6215814 0.6253480 0.8252445 0.8267150 0.8417290 0.8429872 0.8493118 0.8498424 0.8571854 0.8580155 0.8656062 0.8662860 0.8753526 0.8763876 0.8789866 0.8817805 0.8990376 0.9038169 0.9532064 0.9567663 0.9754899 0.9798857 1.0651606 1.0692243 1.0809054 1.0855639 1.1025615 1.1087328 1.2242610 1.2388608 1.2625170 1.2638203 1.3493528 1.3630623 1.5002503 1.5192369 1.5739749 1.5968138 1.6174298 1.6402635 1.6642561 1.6730959 1.6887310 1.7017995 1.7762761 1.7800579 1.8653352 1.8724850 1.8955123 1.9096590 1.9449586 1.9559165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1693.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 828.783 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.522 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.25926 0.48148 0.50000 588 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3472191 -3.3470548 -3.3436026 -3.3434402 -3.3372070 -3.3371733 -1.9683544 -1.9683413 -1.9680333 -1.9680240 -1.9678702 -1.9678660 -1.9676897 -1.9676866 -1.9667894 -1.9667762 -1.7170866 -1.7164052 -0.8091764 -0.8069869 -0.5473189 -0.5442410 -0.5273127 -0.5251335 -0.4084350 -0.4042809 -0.1811579 -0.1769810 0.2272923 0.2304748 0.3220938 0.3252050 0.3453436 0.3469599 0.3820200 0.3825019 0.3956305 0.3994326 0.4053211 0.4141870 0.4407767 0.4431774 0.4813147 0.4845437 0.4990184 0.5022528 0.5722081 0.5725256 0.6213550 0.6251111 0.8262305 0.8272902 0.8416518 0.8430400 0.8495287 0.8499117 0.8577312 0.8584057 0.8660397 0.8666748 0.8756583 0.8765934 0.8788944 0.8819242 0.9009567 0.9060050 0.9551376 0.9581276 0.9712505 0.9758866 1.0659232 1.0703336 1.0868828 1.0895537 1.0933508 1.1016705 1.2228700 1.2378577 1.2628072 1.2641966 1.3492879 1.3627617 1.5045791 1.5268189 1.5752218 1.6036820 1.6165895 1.6445456 1.6688809 1.6730520 1.6873639 1.7016407 1.7674304 1.7725780 1.8688064 1.8768829 1.8958096 1.8990512 1.9370500 1.9437653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1603.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 458.598 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.728 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 0.29630 0.29630 0.00000 589 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3476599 -3.3461888 -3.3444483 -3.3429931 -3.3373482 -3.3370377 -1.9684232 -1.9683495 -1.9680104 -1.9680099 -1.9679210 -1.9678429 -1.9676774 -1.9676670 -1.9668015 -1.9667880 -1.7207417 -1.7146723 -0.8104872 -0.7893997 -0.5590794 -0.5374115 -0.5298365 -0.5162501 -0.4299921 -0.3922086 -0.2058504 -0.1676776 0.2545452 0.2670206 0.2864808 0.3072261 0.3333586 0.3470555 0.3609290 0.3653197 0.3827251 0.4008962 0.4046988 0.4270998 0.4362409 0.4683402 0.4714021 0.4960055 0.5040759 0.5090395 0.5894926 0.5958810 0.6160084 0.6459003 0.8164107 0.8256258 0.8315723 0.8389163 0.8467943 0.8498595 0.8563287 0.8603403 0.8606012 0.8688340 0.8708129 0.8715972 0.8798979 0.8816138 0.8861446 0.8967680 0.9405918 0.9770362 1.0107876 1.0247109 1.0392563 1.0476389 1.0641165 1.0711632 1.1573066 1.1924307 1.2101057 1.2411318 1.2436372 1.2675797 1.3102579 1.3302318 1.3734129 1.4048860 1.4749396 1.5031041 1.6221073 1.6679734 1.6854522 1.6923073 1.7433162 1.7832866 1.8130499 1.8646216 1.8787303 1.8821200 1.9234479 1.9439449 1.9596805 1.9665878 1.9944949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 2.910 338.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 425.059 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 6.1 K= 0.29630 0.29630 0.08333 590 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476595 -3.3461884 -3.3444478 -3.3429932 -3.3373479 -3.3370385 -1.9684099 -1.9683385 -1.9680319 -1.9679954 -1.9679019 -1.9678527 -1.9676857 -1.9676559 -1.9668120 -1.9667897 -1.7207418 -1.7146723 -0.8104871 -0.7893978 -0.5591226 -0.5373597 -0.5298436 -0.5162487 -0.4299846 -0.3922160 -0.2057777 -0.1677360 0.2525446 0.2673032 0.2890778 0.3067725 0.3332840 0.3469268 0.3564470 0.3697442 0.3832034 0.4012484 0.4039019 0.4271238 0.4360601 0.4683138 0.4714207 0.4959961 0.5041324 0.5090218 0.5896149 0.5958700 0.6155972 0.6463865 0.8144270 0.8278655 0.8319234 0.8395903 0.8467898 0.8494656 0.8567518 0.8606474 0.8607596 0.8686533 0.8690485 0.8738138 0.8784868 0.8823052 0.8856721 0.8978010 0.9425615 0.9770137 1.0061409 1.0232890 1.0418192 1.0489834 1.0640406 1.0716368 1.1559892 1.1943737 1.2070754 1.2120924 1.2451086 1.2987574 1.3094857 1.3293556 1.3738566 1.4009212 1.4858435 1.4995655 1.6253867 1.6683050 1.6860277 1.6922339 1.7416166 1.7814052 1.8143714 1.8548242 1.8716822 1.8845034 1.9343735 1.9368852 1.9636749 1.9698408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1331.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 452.908 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.510 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.8 K= 0.29630 0.29630 0.16667 591 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476595 -3.3461884 -3.3444480 -3.3429933 -3.3373479 -3.3370385 -1.9684091 -1.9683400 -1.9680273 -1.9680070 -1.9679024 -1.9678533 -1.9676867 -1.9676588 -1.9668080 -1.9667904 -1.7207414 -1.7146727 -0.8104881 -0.7893970 -0.5592393 -0.5372204 -0.5298601 -0.5162483 -0.4299657 -0.3922386 -0.2055776 -0.1678975 0.2481773 0.2680953 0.2946438 0.3061040 0.3330296 0.3465658 0.3506811 0.3753989 0.3844603 0.4012968 0.4025295 0.4271706 0.4355375 0.4682660 0.4714925 0.4959567 0.5042448 0.5090026 0.5899277 0.5958351 0.6146601 0.6474736 0.8116278 0.8306839 0.8327281 0.8414718 0.8470460 0.8492534 0.8569190 0.8605502 0.8606692 0.8661752 0.8695465 0.8760011 0.8766807 0.8833370 0.8855104 0.9002332 0.9477531 0.9768207 0.9950239 1.0209439 1.0472104 1.0507658 1.0636531 1.0726962 1.1526208 1.1763409 1.1991656 1.1999648 1.2481344 1.3075237 1.3237058 1.3426083 1.3749771 1.3961905 1.4908295 1.5114413 1.6334862 1.6691249 1.6878747 1.6907608 1.7380739 1.7760141 1.8143495 1.8371216 1.8627613 1.8899603 1.9218146 1.9430886 1.9788728 1.9796754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.020 327.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 430.522 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.4, HORB = 0.0, DIAG = 6.3 K= 0.29630 0.29630 0.25000 592 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476595 -3.3461889 -3.3444479 -3.3429936 -3.3373479 -3.3370380 -1.9684151 -1.9683543 -1.9680294 -1.9680038 -1.9678955 -1.9678549 -1.9676857 -1.9676615 -1.9667949 -1.9667811 -1.7207408 -1.7146735 -0.8104894 -0.7893964 -0.5593973 -0.5370320 -0.5298827 -0.5162477 -0.4299399 -0.3922707 -0.2053008 -0.1681219 0.2436131 0.2692315 0.2980385 0.3083635 0.3325105 0.3456608 0.3460677 0.3804232 0.3860712 0.3980290 0.4037530 0.4272042 0.4347863 0.4682009 0.4716661 0.4959009 0.5042929 0.5089765 0.5903589 0.5957811 0.6137656 0.6484566 0.8103262 0.8317749 0.8338727 0.8446283 0.8477723 0.8485677 0.8570631 0.8604628 0.8605178 0.8639146 0.8703415 0.8756843 0.8778139 0.8840636 0.8847973 0.9039760 0.9540307 0.9765510 0.9823528 1.0197724 1.0500609 1.0537411 1.0632890 1.0740008 1.1445783 1.1487243 1.1915722 1.2050494 1.2511188 1.3049452 1.3195776 1.3717391 1.3763186 1.4073368 1.4801595 1.5419536 1.6432871 1.6701109 1.6850929 1.6900548 1.7363087 1.7688367 1.8085958 1.8158938 1.8691972 1.8857690 1.9114715 1.9430657 1.9879925 1.9902957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 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)) : 0.640 1548.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 419.482 Mflops Seclr4(Backtransform (CPU)) : 0.040 621.256 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 3.9 K= 0.29630 0.29630 0.33333 593 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476595 -3.3461893 -3.3444474 -3.3429937 -3.3373487 -3.3370375 -1.9684150 -1.9683551 -1.9680285 -1.9680126 -1.9678705 -1.9678667 -1.9676829 -1.9676635 -1.9667967 -1.9667839 -1.7207404 -1.7146741 -0.8104913 -0.7893943 -0.5595526 -0.5368462 -0.5299052 -0.5162470 -0.4299137 -0.3923017 -0.2050198 -0.1683505 0.2399316 0.2704402 0.2974624 0.3142087 0.3316543 0.3420166 0.3455729 0.3843979 0.3875393 0.3942783 0.4051150 0.4272117 0.4339837 0.4681350 0.4719205 0.4958480 0.5042195 0.5089479 0.5908034 0.5957137 0.6132513 0.6489287 0.8108054 0.8311723 0.8354037 0.8472738 0.8475343 0.8490940 0.8574651 0.8602726 0.8605045 0.8620298 0.8709561 0.8757985 0.8795071 0.8841609 0.8843115 0.9081405 0.9562744 0.9744177 0.9763298 1.0209844 1.0461950 1.0605122 1.0631267 1.0751875 1.1181428 1.1453460 1.1842377 1.2105880 1.2534500 1.3024373 1.3145735 1.3774838 1.3775116 1.4447381 1.4704613 1.5670602 1.6531592 1.6714227 1.6784165 1.6900218 1.7364627 1.7642285 1.7896229 1.8036464 1.8704914 1.8858008 1.9103179 1.9389794 1.9785029 1.9921812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1829.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 638.738 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.335 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.29630 0.41667 594 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476593 -3.3461895 -3.3444486 -3.3429935 -3.3373483 -3.3370385 -1.9684159 -1.9683633 -1.9680271 -1.9680221 -1.9678764 -1.9678617 -1.9676958 -1.9676637 -1.9668185 -1.9667906 -1.7207401 -1.7146746 -0.8104933 -0.7893916 -0.5596655 -0.5367120 -0.5299212 -0.5162472 -0.4298937 -0.3923250 -0.2048114 -0.1685208 0.2375949 0.2713773 0.2963222 0.3192386 0.3306767 0.3400114 0.3452285 0.3869677 0.3883639 0.3913805 0.4061216 0.4272041 0.4333519 0.4680713 0.4721622 0.4958070 0.5040887 0.5089351 0.5911335 0.5956511 0.6130901 0.6489688 0.8122570 0.8295858 0.8368600 0.8463585 0.8488257 0.8500769 0.8571726 0.8603032 0.8604076 0.8608501 0.8707044 0.8770112 0.8810100 0.8830765 0.8840711 0.9115630 0.9511069 0.9748565 0.9761509 1.0252026 1.0396501 1.0631015 1.0677642 1.0760062 1.0981888 1.1430897 1.1793568 1.2145302 1.2549279 1.3006063 1.3107752 1.3782514 1.3784081 1.4637817 1.4840270 1.5710912 1.6623212 1.6746495 1.6852477 1.6862246 1.7351411 1.7534549 1.7694163 1.8031610 1.8565221 1.9051929 1.9106940 1.9326231 1.9614789 1.9932402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2409.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1234.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 439.543 Mflops Seclr4(Backtransform (CPU)) : 0.060 420.007 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.3, HORB = 0.0, DIAG = 4.1 K= 0.29630 0.29630 0.50000 595 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3476591 -3.3461896 -3.3444488 -3.3429931 -3.3373490 -3.3370383 -1.9684184 -1.9683656 -1.9680301 -1.9680296 -1.9678851 -1.9678547 -1.9676892 -1.9676623 -1.9668198 -1.9668001 -1.7207400 -1.7146749 -0.8104939 -0.7893912 -0.5597066 -0.5366635 -0.5299266 -0.5162474 -0.4298881 -0.3923335 -0.2047346 -0.1685839 0.2368008 0.2717331 0.2958590 0.3211676 0.3302291 0.3394129 0.3451024 0.3878602 0.3883731 0.3905055 0.4064897 0.4271994 0.4331147 0.4680536 0.4722582 0.4957921 0.5040240 0.5089251 0.5912591 0.5956243 0.6130803 0.6489221 0.8129994 0.8288601 0.8375020 0.8456777 0.8494258 0.8503229 0.8572491 0.8601403 0.8603959 0.8606123 0.8705174 0.8779671 0.8820469 0.8822568 0.8837243 0.9128463 0.9482029 0.9759465 0.9760114 1.0314960 1.0324903 1.0630627 1.0730345 1.0763004 1.0884273 1.1422590 1.1776770 1.2159755 1.2554474 1.2999228 1.3093822 1.3785070 1.3786510 1.4614076 1.5052245 1.5626263 1.6674656 1.6750535 1.6825410 1.7058189 1.7275049 1.7343536 1.7703873 1.8039521 1.8509397 1.9108371 1.9177019 1.9276752 1.9521423 1.9937743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.080 4030.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1194.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 381.602 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.626 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 4.3 K= 0.29630 0.33333 0.00000 596 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476708 -3.3464389 -3.3442043 -3.3429873 -3.3373217 -3.3370610 -1.9683890 -1.9683294 -1.9680238 -1.9680064 -1.9678912 -1.9678352 -1.9676761 -1.9676646 -1.9667952 -1.9667778 -1.7198251 -1.7147342 -0.8118908 -0.7947320 -0.5580748 -0.5380312 -0.5313642 -0.5179372 -0.4232282 -0.3920764 -0.2002254 -0.1677800 0.2498212 0.2597127 0.2875120 0.3052908 0.3392283 0.3553944 0.3632645 0.3671355 0.3875433 0.4026984 0.4038321 0.4293157 0.4360915 0.4629665 0.4700204 0.4946592 0.4991321 0.5094353 0.5811615 0.5943763 0.6087395 0.6394700 0.8158188 0.8233263 0.8330471 0.8389468 0.8471932 0.8503797 0.8565537 0.8601149 0.8618284 0.8682078 0.8727018 0.8730032 0.8811916 0.8812108 0.8870772 0.8934550 0.9435143 0.9701523 1.0151405 1.0165846 1.0450518 1.0535349 1.0702641 1.0721797 1.1629262 1.1889969 1.2184868 1.2427233 1.2512012 1.2808620 1.3194974 1.3362081 1.3869357 1.4162853 1.4818082 1.5049826 1.6112904 1.6492771 1.6792572 1.7227652 1.7456514 1.7623877 1.8317730 1.8681401 1.8693335 1.8913491 1.9144797 1.9288293 1.9573662 1.9729474 1.9840598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 3.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2064.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 971.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 617.462 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.975 Mflops TIME HAMILT (CPU) = 1.4, HNS = 4.2, HORB = 0.0, DIAG = 3.4 K= 0.29630 0.33333 0.08333 597 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476711 -3.3464389 -3.3442050 -3.3429876 -3.3373215 -3.3370625 -1.9683931 -1.9683303 -1.9680348 -1.9680163 -1.9679038 -1.9678467 -1.9676870 -1.9676693 -1.9667983 -1.9667890 -1.7198252 -1.7147342 -0.8118917 -0.7947320 -0.5581140 -0.5379903 -0.5313702 -0.5179349 -0.4232214 -0.3920820 -0.2001574 -0.1678265 0.2477160 0.2600130 0.2900003 0.3050799 0.3391087 0.3552502 0.3590822 0.3714145 0.3879054 0.4018126 0.4043428 0.4293592 0.4359020 0.4629002 0.4699681 0.4946598 0.4992258 0.5094264 0.5812797 0.5942602 0.6082101 0.6397403 0.8138440 0.8259442 0.8333523 0.8394449 0.8470692 0.8501786 0.8565123 0.8598126 0.8616199 0.8681153 0.8703170 0.8745733 0.8790890 0.8825125 0.8868094 0.8943147 0.9451354 0.9698511 1.0091541 1.0173267 1.0464068 1.0546751 1.0702926 1.0723570 1.1618111 1.1879310 1.2158810 1.2229364 1.2496174 1.3067239 1.3190332 1.3362841 1.3873925 1.4134376 1.4921255 1.4999096 1.6167653 1.6496680 1.6800406 1.7220884 1.7435100 1.7612370 1.8334104 1.8553877 1.8676190 1.8878960 1.9205944 1.9300491 1.9596960 1.9756350 1.9911286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.050 6646.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1689.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 929.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.988 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.29630 0.33333 0.16667 598 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476710 -3.3464388 -3.3442054 -3.3429878 -3.3373217 -3.3370628 -1.9683946 -1.9683283 -1.9680400 -1.9680246 -1.9679059 -1.9678542 -1.9676928 -1.9676710 -1.9668061 -1.9667936 -1.7198248 -1.7147347 -0.8118934 -0.7947309 -0.5582200 -0.5378767 -0.5313847 -0.5179285 -0.4232016 -0.3920975 -0.1999693 -0.1679543 0.2431173 0.2606002 0.2951250 0.3054359 0.3387186 0.3535159 0.3552748 0.3769357 0.3888339 0.3995070 0.4055061 0.4294785 0.4353838 0.4627493 0.4698650 0.4946590 0.4994444 0.5094116 0.5816090 0.5939548 0.6069708 0.6402682 0.8118009 0.8294383 0.8344023 0.8412451 0.8471283 0.8499236 0.8566331 0.8596252 0.8615308 0.8678174 0.8687138 0.8763571 0.8776299 0.8831616 0.8864904 0.8970421 0.9494932 0.9692434 0.9975831 1.0164527 1.0496357 1.0564680 1.0704495 1.0728718 1.1584174 1.1811689 1.1903181 1.2204157 1.2520149 1.3161944 1.3257164 1.3534872 1.3887070 1.4117288 1.4876042 1.5169927 1.6296386 1.6511214 1.6813521 1.7193147 1.7393556 1.7580038 1.8309578 1.8378097 1.8600750 1.8896573 1.9186124 1.9276189 1.9766386 1.9838957 1.9987027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2541.095 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1303.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 366.030 Mflops Seclr4(Backtransform (CPU)) : 0.360 69.028 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.7, HORB = 0.0, DIAG = 4.9 K= 0.29630 0.33333 0.25000 599 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476710 -3.3464393 -3.3442053 -3.3429879 -3.3373217 -3.3370621 -1.9683968 -1.9683342 -1.9680363 -1.9680199 -1.9678914 -1.9678537 -1.9676927 -1.9676727 -1.9667889 -1.9667854 -1.7198244 -1.7147353 -0.8118945 -0.7947292 -0.5583621 -0.5377221 -0.5314045 -0.5179186 -0.4231738 -0.3921190 -0.1997091 -0.1681323 0.2382656 0.2612347 0.2975173 0.3097111 0.3379393 0.3492867 0.3547282 0.3819952 0.3899293 0.3961872 0.4069836 0.4296314 0.4346388 0.4625763 0.4697980 0.4946433 0.4996279 0.5093976 0.5820605 0.5935274 0.6056599 0.6405598 0.8116638 0.8310155 0.8356341 0.8443134 0.8477453 0.8496192 0.8569203 0.8598239 0.8615464 0.8658419 0.8696885 0.8762561 0.8787307 0.8837444 0.8862433 0.9013931 0.9549995 0.9684142 0.9843358 1.0155077 1.0514059 1.0587120 1.0707696 1.0735889 1.1468204 1.1629161 1.1821062 1.2231274 1.2547843 1.3138000 1.3223236 1.3791305 1.3911705 1.4258244 1.4734192 1.5473456 1.6426292 1.6553675 1.6796444 1.7121148 1.7397277 1.7532575 1.8141824 1.8220432 1.8671284 1.8888106 1.9091715 1.9271182 1.9781177 1.9959210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2189.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1313.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 477.612 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.29630 0.33333 0.33333 600 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476707 -3.3464394 -3.3442049 -3.3429877 -3.3373222 -3.3370617 -1.9683898 -1.9683292 -1.9680350 -1.9680292 -1.9678777 -1.9678609 -1.9676909 -1.9676667 -1.9667905 -1.9667802 -1.7198239 -1.7147357 -0.8118962 -0.7947270 -0.5585021 -0.5375706 -0.5314240 -0.5179090 -0.4231455 -0.3921400 -0.1994450 -0.1683141 0.2343143 0.2617989 0.2970598 0.3166156 0.3367316 0.3463398 0.3543461 0.3861377 0.3902246 0.3930934 0.4083636 0.4297991 0.4338317 0.4624374 0.4698158 0.4946152 0.4996614 0.5093815 0.5825131 0.5931072 0.6046971 0.6404281 0.8133832 0.8310026 0.8367690 0.8474401 0.8481946 0.8494725 0.8569919 0.8600046 0.8614943 0.8641851 0.8708013 0.8763840 0.8802123 0.8840058 0.8861249 0.9065730 0.9569140 0.9687677 0.9741442 1.0155888 1.0481587 1.0636796 1.0715240 1.0743601 1.1242886 1.1576170 1.1771695 1.2267453 1.2570100 1.3115824 1.3174518 1.3860479 1.3942073 1.4591740 1.4636914 1.5737756 1.6492617 1.6643157 1.6741669 1.7037498 1.7449092 1.7486181 1.7903621 1.8142365 1.8736976 1.8804531 1.9054185 1.9290584 1.9665896 1.9983218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1158.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 451.352 Mflops Seclr4(Backtransform (CPU)) : 0.060 412.510 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.0 K= 0.29630 0.33333 0.41667 601 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476706 -3.3464395 -3.3442048 -3.3429876 -3.3373219 -3.3370624 -1.9683883 -1.9683278 -1.9680362 -1.9680278 -1.9678717 -1.9678619 -1.9676878 -1.9676669 -1.9668090 -1.9667751 -1.7198237 -1.7147361 -0.8118969 -0.7947249 -0.5586037 -0.5374609 -0.5314379 -0.5179025 -0.4231248 -0.3921556 -0.1992490 -0.1684502 0.2317900 0.2621827 0.2963374 0.3221978 0.3355276 0.3448218 0.3541259 0.3880761 0.3889030 0.3927000 0.4092952 0.4299583 0.4331768 0.4623535 0.4698760 0.4945892 0.4995891 0.5093731 0.5828461 0.5928143 0.6041732 0.6400978 0.8157918 0.8297839 0.8378141 0.8476883 0.8493635 0.8500637 0.8569765 0.8601999 0.8616163 0.8629985 0.8711728 0.8774034 0.8816942 0.8838858 0.8856365 0.9110180 0.9519249 0.9697524 0.9719720 1.0169427 1.0428850 1.0684039 1.0741530 1.0750122 1.1054111 1.1554783 1.1739093 1.2297007 1.2583654 1.3104310 1.3134470 1.3877616 1.3961746 1.4515190 1.5029110 1.5789295 1.6530433 1.6701205 1.6820605 1.6956537 1.7424028 1.7455399 1.7738451 1.8130540 1.8559501 1.8886499 1.9062108 1.9341802 1.9530249 1.9930018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1666.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 600.601 Mflops Seclr4(Backtransform (CPU)) : 0.040 625.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.33333 0.50000 602 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476711 -3.3464394 -3.3442052 -3.3429879 -3.3373222 -3.3370628 -1.9683927 -1.9683384 -1.9680498 -1.9680361 -1.9678696 -1.9678668 -1.9676910 -1.9676683 -1.9668132 -1.9667928 -1.7198236 -1.7147364 -0.8118975 -0.7947249 -0.5586414 -0.5374213 -0.5314438 -0.5179002 -0.4231181 -0.3921620 -0.1991768 -0.1685004 0.2309260 0.2623164 0.2960555 0.3243156 0.3350391 0.3443678 0.3540606 0.3868498 0.3898803 0.3928550 0.4096110 0.4300337 0.4329101 0.4623266 0.4699134 0.4945768 0.4995356 0.5093639 0.5829637 0.5927103 0.6040158 0.6399248 0.8169320 0.8288663 0.8380092 0.8471166 0.8500655 0.8501333 0.8569656 0.8602549 0.8615489 0.8624770 0.8711877 0.8779748 0.8821175 0.8836536 0.8849483 0.9127328 0.9488140 0.9690940 0.9731601 1.0180277 1.0401412 1.0695762 1.0750635 1.0782274 1.0962291 1.1548218 1.1727741 1.2308123 1.2588038 1.3107914 1.3112148 1.3882225 1.3968762 1.4482954 1.5276882 1.5674256 1.6538505 1.6801853 1.6881175 1.6918711 1.7316932 1.7424260 1.7738395 1.8136126 1.8471770 1.8919556 1.9069617 1.9376028 1.9461557 1.9905776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3681.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1807.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 866.241 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.152 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.29630 0.37037 0.00000 603 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476502 -3.3466740 -3.3439774 -3.3430131 -3.3372943 -3.3370873 -1.9683816 -1.9683218 -1.9680406 -1.9680382 -1.9678991 -1.9678513 -1.9677020 -1.9676820 -1.9667995 -1.9667802 -1.7189248 -1.7148860 -0.8128790 -0.7996238 -0.5563018 -0.5388258 -0.5322946 -0.5199252 -0.4172028 -0.3928354 -0.1945169 -0.1684719 0.2455137 0.2524849 0.2896409 0.3035152 0.3452285 0.3627759 0.3659718 0.3688040 0.3933887 0.4000354 0.4066174 0.4302457 0.4356589 0.4570399 0.4698909 0.4914206 0.4964722 0.5095584 0.5744909 0.5884671 0.6071886 0.6335301 0.8153494 0.8210904 0.8343444 0.8388248 0.8477080 0.8506627 0.8559443 0.8585391 0.8622523 0.8669836 0.8738575 0.8742028 0.8802413 0.8816435 0.8884751 0.8905530 0.9463690 0.9617363 1.0069647 1.0188476 1.0492322 1.0592787 1.0711101 1.0795931 1.1665019 1.1768370 1.2309006 1.2398834 1.2616012 1.2972173 1.3195753 1.3455723 1.4052853 1.4385727 1.4891953 1.5084637 1.5985545 1.6335424 1.6657085 1.7215756 1.7561653 1.7614150 1.8338941 1.8427197 1.8731432 1.8988787 1.9131099 1.9186174 1.9668024 1.9753957 1.9920205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2533.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1283.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 381.854 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.968 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 4.4 K= 0.29630 0.37037 0.08333 604 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476501 -3.3466737 -3.3439775 -3.3430130 -3.3372933 -3.3370880 -1.9683802 -1.9683243 -1.9680439 -1.9680375 -1.9678930 -1.9678448 -1.9677043 -1.9676808 -1.9667944 -1.9667865 -1.7189248 -1.7148859 -0.8128790 -0.7996236 -0.5563357 -0.5387981 -0.5322947 -0.5199198 -0.4171959 -0.3928382 -0.1944540 -0.1685027 0.2433879 0.2527336 0.2919069 0.3036288 0.3450626 0.3605322 0.3647674 0.3724088 0.3935771 0.3992735 0.4071160 0.4302857 0.4355366 0.4569019 0.4698412 0.4915788 0.4964665 0.5095622 0.5745665 0.5880617 0.6068123 0.6335979 0.8138058 0.8238264 0.8348791 0.8393865 0.8477844 0.8507365 0.8559913 0.8586367 0.8624288 0.8671460 0.8721630 0.8757575 0.8793190 0.8823038 0.8881807 0.8916958 0.9477668 0.9614119 1.0056016 1.0155003 1.0500424 1.0604914 1.0707736 1.0800063 1.1648887 1.1750082 1.2257681 1.2332693 1.2563391 1.3128679 1.3215115 1.3476370 1.4055547 1.4373867 1.4983415 1.5023343 1.6060066 1.6338440 1.6673733 1.7192103 1.7554066 1.7603492 1.8307427 1.8477337 1.8624899 1.8896192 1.9107646 1.9305236 1.9678148 1.9800769 1.9950305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3323.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1812.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 601.510 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.9 K= 0.29630 0.37037 0.16667 605 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476502 -3.3466741 -3.3439773 -3.3430132 -3.3372937 -3.3370886 -1.9683818 -1.9683231 -1.9680486 -1.9680347 -1.9679008 -1.9678477 -1.9677029 -1.9676794 -1.9668056 -1.9667940 -1.7189247 -1.7148863 -0.8128789 -0.7996221 -0.5564285 -0.5387234 -0.5322942 -0.5199074 -0.4171776 -0.3928468 -0.1942810 -0.1685887 0.2388046 0.2528652 0.2964950 0.3050159 0.3445070 0.3563942 0.3644258 0.3774659 0.3940641 0.3971216 0.4083255 0.4304072 0.4351986 0.4565467 0.4697348 0.4919619 0.4964333 0.5095657 0.5747611 0.5869477 0.6059228 0.6336351 0.8127439 0.8276971 0.8362117 0.8408089 0.8474550 0.8507018 0.8558963 0.8588603 0.8624169 0.8675625 0.8703996 0.8766786 0.8786512 0.8830471 0.8875720 0.8945563 0.9515037 0.9606270 0.9989146 1.0103413 1.0520243 1.0625941 1.0699712 1.0810983 1.1585679 1.1707611 1.2021284 1.2350429 1.2568243 1.3134104 1.3309559 1.3665890 1.4067622 1.4386276 1.4875423 1.5215861 1.6230965 1.6347803 1.6712937 1.7125310 1.7537067 1.7575295 1.8248863 1.8424306 1.8601475 1.8695227 1.9126782 1.9329187 1.9766499 1.9882250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2202.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1054.284 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 447.922 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.1 K= 0.29630 0.37037 0.25000 606 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476502 -3.3466741 -3.3439772 -3.3430129 -3.3372938 -3.3370884 -1.9683823 -1.9683200 -1.9680407 -1.9680324 -1.9678830 -1.9678586 -1.9676938 -1.9676793 -1.9667937 -1.9667881 -1.7189243 -1.7148867 -0.8128799 -0.7996199 -0.5565529 -0.5386226 -0.5322917 -0.5198898 -0.4171526 -0.3928582 -0.1940414 -0.1687086 0.2339272 0.2526629 0.2987166 0.3103664 0.3434143 0.3528411 0.3643294 0.3824160 0.3938751 0.3947045 0.4096911 0.4306477 0.4347084 0.4560962 0.4696789 0.4923857 0.4963465 0.5095702 0.5750228 0.5854538 0.6049799 0.6333913 0.8137164 0.8299402 0.8372856 0.8437711 0.8479330 0.8507702 0.8561895 0.8594352 0.8623947 0.8675218 0.8697266 0.8764986 0.8797500 0.8837274 0.8873809 0.8992321 0.9556337 0.9603306 0.9865578 1.0075158 1.0536758 1.0637461 1.0698972 1.0827194 1.1448335 1.1664892 1.1843650 1.2386280 1.2590987 1.3101990 1.3291743 1.3909161 1.4106545 1.4513704 1.4719374 1.5505646 1.6348267 1.6441842 1.6723970 1.7050223 1.7512855 1.7548208 1.8123261 1.8302786 1.8520948 1.8716071 1.9094870 1.9278256 1.9689690 1.9965677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 3.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2182.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1465.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 603.446 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.018 Mflops TIME HAMILT (CPU) = 1.7, HNS = 3.5, HORB = 0.0, DIAG = 3.0 K= 0.29630 0.37037 0.33333 607 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476499 -3.3466742 -3.3439767 -3.3430131 -3.3372937 -3.3370874 -1.9683832 -1.9683255 -1.9680335 -1.9680334 -1.9678698 -1.9678573 -1.9676924 -1.9676773 -1.9667866 -1.9667746 -1.7189239 -1.7148871 -0.8128798 -0.7996178 -0.5566750 -0.5385242 -0.5322889 -0.5198713 -0.4171268 -0.3928700 -0.1937982 -0.1688322 0.2299076 0.2523009 0.2990570 0.3174629 0.3418180 0.3505179 0.3644632 0.3867066 0.3901203 0.3952768 0.4106934 0.4310717 0.4341123 0.4556908 0.4697171 0.4927096 0.4961828 0.5095771 0.5752743 0.5840160 0.6042666 0.6328716 0.8162460 0.8305518 0.8381038 0.8469239 0.8484814 0.8507152 0.8562600 0.8597727 0.8626404 0.8664345 0.8708181 0.8766105 0.8809685 0.8840361 0.8870919 0.9050062 0.9550203 0.9640287 0.9741405 1.0053776 1.0522727 1.0644569 1.0727227 1.0845119 1.1268317 1.1626837 1.1753849 1.2425188 1.2606864 1.3080401 1.3253368 1.3995723 1.4164161 1.4578275 1.4830381 1.5775104 1.6368285 1.6588035 1.6672783 1.7027444 1.7473397 1.7548565 1.7932900 1.8219581 1.8470905 1.8783238 1.8962763 1.9271049 1.9522967 1.9974831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3003.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1395.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 482.252 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.170 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 0.29630 0.37037 0.41667 608 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476501 -3.3466742 -3.3439767 -3.3430131 -3.3372937 -3.3370886 -1.9683830 -1.9683195 -1.9680455 -1.9680394 -1.9678688 -1.9678663 -1.9676942 -1.9676785 -1.9668092 -1.9667747 -1.7189238 -1.7148874 -0.8128810 -0.7996169 -0.5567646 -0.5384549 -0.5322870 -0.5198589 -0.4171085 -0.3928785 -0.1936181 -0.1689249 0.2273183 0.2519752 0.2991110 0.3229888 0.3403751 0.3492990 0.3648234 0.3867104 0.3898248 0.3956791 0.4111320 0.4316737 0.4334566 0.4554156 0.4697944 0.4928961 0.4959921 0.5095823 0.5754567 0.5830139 0.6038478 0.6323414 0.8191999 0.8297766 0.8384993 0.8480114 0.8492398 0.8505278 0.8563282 0.8599299 0.8627130 0.8653946 0.8714019 0.8774448 0.8815791 0.8848484 0.8867982 0.9103042 0.9515344 0.9657396 0.9682071 1.0036210 1.0487884 1.0654551 1.0784465 1.0858825 1.1105661 1.1598784 1.1714669 1.2457064 1.2609928 1.3076064 1.3219005 1.4018606 1.4195923 1.4486875 1.5216782 1.5851965 1.6397636 1.6545311 1.6800528 1.7006068 1.7437132 1.7514192 1.7810456 1.8185846 1.8472717 1.8653009 1.8960760 1.9296854 1.9387338 1.9861373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1646.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1110.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.700 231.122 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 6.8 K= 0.29630 0.37037 0.50000 609 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476505 -3.3466741 -3.3439766 -3.3430130 -3.3372935 -3.3370887 -1.9683812 -1.9683165 -1.9680479 -1.9680431 -1.9678685 -1.9678612 -1.9676933 -1.9676742 -1.9668067 -1.9667750 -1.7189238 -1.7148874 -0.8128813 -0.7996161 -0.5567969 -0.5384295 -0.5322860 -0.5198542 -0.4171018 -0.3928816 -0.1935516 -0.1689593 0.2264284 0.2518462 0.2991311 0.3250649 0.3398258 0.3489081 0.3650579 0.3853238 0.3909282 0.3958232 0.4112123 0.4321329 0.4330011 0.4553230 0.4698370 0.4929543 0.4959084 0.5095838 0.5755258 0.5826584 0.6037116 0.6321202 0.8206912 0.8291686 0.8387599 0.8480094 0.8497466 0.8504421 0.8566505 0.8602379 0.8629905 0.8649129 0.8715779 0.8779955 0.8817596 0.8853598 0.8868192 0.9125385 0.9493600 0.9635387 0.9694822 1.0029330 1.0471051 1.0658979 1.0829366 1.0865287 1.1023402 1.1588451 1.1703745 1.2470286 1.2608336 1.3078611 1.3204248 1.4024551 1.4205801 1.4453548 1.5504206 1.5702407 1.6400173 1.6593559 1.6870870 1.6974196 1.7417250 1.7453470 1.7816322 1.8175411 1.8478684 1.8558740 1.8992495 1.9311503 1.9332965 1.9790518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2222.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1639.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 579.710 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 0.29630 0.40741 0.00000 610 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475974 -3.3468902 -3.3437672 -3.3430691 -3.3372651 -3.3371153 -1.9683671 -1.9683273 -1.9680570 -1.9680471 -1.9678971 -1.9678551 -1.9677061 -1.9676856 -1.9668129 -1.9667860 -1.7180689 -1.7151408 -0.8133029 -0.8038990 -0.5539536 -0.5403596 -0.5321302 -0.5221451 -0.4118732 -0.3944007 -0.1889517 -0.1698876 0.2419839 0.2464270 0.2919891 0.3018024 0.3509461 0.3638873 0.3707217 0.3736649 0.3969281 0.4003606 0.4085707 0.4282203 0.4363703 0.4516217 0.4702544 0.4860723 0.4970083 0.5090354 0.5697762 0.5808334 0.6090042 0.6281838 0.8153494 0.8193451 0.8355845 0.8386181 0.8489602 0.8508689 0.8551177 0.8574954 0.8629177 0.8661414 0.8756061 0.8757757 0.8801089 0.8816085 0.8885005 0.8893371 0.9472547 0.9539441 1.0014493 1.0201754 1.0524915 1.0629505 1.0737679 1.0855286 1.1666196 1.1672096 1.2380196 1.2387766 1.2718455 1.3084972 1.3197792 1.3546135 1.4259220 1.4606370 1.4995913 1.5155420 1.5917119 1.6266367 1.6519526 1.6936774 1.7512337 1.7518441 1.8247111 1.8389858 1.8805091 1.8912572 1.9239760 1.9252979 1.9730792 1.9843690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1083.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 444.594 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 4.1 K= 0.29630 0.40741 0.08333 611 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475974 -3.3468904 -3.3437673 -3.3430692 -3.3372644 -3.3371156 -1.9683679 -1.9683264 -1.9680554 -1.9680487 -1.9678926 -1.9678469 -1.9677098 -1.9676882 -1.9667956 -1.9667857 -1.7180689 -1.7151407 -0.8133029 -0.8038991 -0.5539821 -0.5403486 -0.5321225 -0.5221374 -0.4118681 -0.3944015 -0.1888954 -0.1699012 0.2399754 0.2464552 0.2940147 0.3022756 0.3507388 0.3619819 0.3720198 0.3745648 0.3964403 0.4002092 0.4090959 0.4281879 0.4363624 0.4514280 0.4702410 0.4863187 0.4969485 0.5090409 0.5697468 0.5802557 0.6087109 0.6280932 0.8143723 0.8218404 0.8361719 0.8390735 0.8487524 0.8514129 0.8550644 0.8576685 0.8630610 0.8662862 0.8741980 0.8768756 0.8796100 0.8821972 0.8881264 0.8905345 0.9484344 0.9537181 1.0005852 1.0166717 1.0530759 1.0642962 1.0729532 1.0858344 1.1626889 1.1666646 1.2331035 1.2392232 1.2650177 1.3094422 1.3296323 1.3581008 1.4261917 1.4616965 1.5050830 1.5113570 1.5992366 1.6271747 1.6543151 1.6916074 1.7509830 1.7517947 1.8225398 1.8392292 1.8717916 1.8859749 1.9214049 1.9322882 1.9720335 1.9911591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3021.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1294.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 441.640 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 3.9 K= 0.29630 0.40741 0.16667 612 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475974 -3.3468903 -3.3437671 -3.3430689 -3.3372648 -3.3371159 -1.9683666 -1.9683182 -1.9680518 -1.9680479 -1.9678856 -1.9678531 -1.9677032 -1.9676878 -1.9668036 -1.9667935 -1.7180689 -1.7151410 -0.8133036 -0.8038976 -0.5540602 -0.5403194 -0.5320996 -0.5221189 -0.4118531 -0.3944039 -0.1887413 -0.1699396 0.2356654 0.2458781 0.2982011 0.3045257 0.3500383 0.3587198 0.3728049 0.3780531 0.3949824 0.3998838 0.4102916 0.4281699 0.4363333 0.4509118 0.4702412 0.4869481 0.4967715 0.5090531 0.5696542 0.5786874 0.6079941 0.6277654 0.8144044 0.8256230 0.8376186 0.8404221 0.8484616 0.8516979 0.8548776 0.8581282 0.8630450 0.8666345 0.8728542 0.8772999 0.8797636 0.8831538 0.8875604 0.8931124 0.9516341 0.9531032 0.9970850 1.0084748 1.0545537 1.0673032 1.0707467 1.0868165 1.1537426 1.1630165 1.2179954 1.2421217 1.2622020 1.3056658 1.3386128 1.3751022 1.4281065 1.4661622 1.4972667 1.5260266 1.6161832 1.6284989 1.6608418 1.6857994 1.7490894 1.7529529 1.8181128 1.8336771 1.8572676 1.8761442 1.9194400 1.9309633 1.9806041 1.9929700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1573.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 424.878 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 3.9 K= 0.29630 0.40741 0.25000 613 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475975 -3.3468900 -3.3437670 -3.3430690 -3.3372645 -3.3371158 -1.9683690 -1.9683176 -1.9680497 -1.9680337 -1.9678750 -1.9678594 -1.9677044 -1.9676847 -1.9667941 -1.9667898 -1.7180686 -1.7151413 -0.8133043 -0.8038959 -0.5541652 -0.5402800 -0.5320679 -0.5220928 -0.4118325 -0.3944075 -0.1885282 -0.1699941 0.2309955 0.2447184 0.3008163 0.3102060 0.3486321 0.3558734 0.3733377 0.3824146 0.3926478 0.3995964 0.4113890 0.4283611 0.4362450 0.4502316 0.4703412 0.4877193 0.4964833 0.5090742 0.5694926 0.5765671 0.6071836 0.6271665 0.8162579 0.8284044 0.8386491 0.8430667 0.8482902 0.8519459 0.8550335 0.8589812 0.8633133 0.8674526 0.8722423 0.8768226 0.8804342 0.8839927 0.8875952 0.8973507 0.9522653 0.9561172 0.9879136 1.0011678 1.0561165 1.0673575 1.0711648 1.0889758 1.1411998 1.1571189 1.2037625 1.2459878 1.2634857 1.3012502 1.3385349 1.3927477 1.4351040 1.4773482 1.4870487 1.5513996 1.6274238 1.6383194 1.6639679 1.6823910 1.7464118 1.7547470 1.8105845 1.8257568 1.8344005 1.8778410 1.9123045 1.9240637 1.9754798 1.9933337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1279.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.480 293.177 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 5.4 K= 0.29630 0.40741 0.33333 614 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475973 -3.3468904 -3.3437666 -3.3430690 -3.3372646 -3.3371152 -1.9683701 -1.9683162 -1.9680439 -1.9680408 -1.9678691 -1.9678637 -1.9676946 -1.9676837 -1.9667862 -1.9667733 -1.7180683 -1.7151416 -0.8133038 -0.8038944 -0.5542682 -0.5402425 -0.5320356 -0.5220668 -0.4118120 -0.3944114 -0.1883123 -0.1700517 0.2270804 0.2434492 0.3022312 0.3169299 0.3466583 0.3539421 0.3742491 0.3861452 0.3900544 0.3994230 0.4117913 0.4289160 0.4360686 0.4495775 0.4705415 0.4883906 0.4961392 0.5091050 0.5693096 0.5744890 0.6065196 0.6264276 0.8192490 0.8297506 0.8392752 0.8458758 0.8486802 0.8515810 0.8559115 0.8595723 0.8635687 0.8675902 0.8722439 0.8770269 0.8808651 0.8846506 0.8882383 0.9031451 0.9512251 0.9606890 0.9751792 0.9956402 1.0561411 1.0642929 1.0764723 1.0921122 1.1270017 1.1506990 1.1947350 1.2501023 1.2639833 1.2987755 1.3366326 1.3975865 1.4441733 1.4766275 1.5049640 1.5774758 1.6282116 1.6503500 1.6592740 1.6904103 1.7435331 1.7567152 1.7962384 1.8139917 1.8236402 1.8844121 1.8962807 1.9216768 1.9483964 1.9963673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.950 1043.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 524.353 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.29630 0.40741 0.41667 615 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475975 -3.3468903 -3.3437666 -3.3430691 -3.3372645 -3.3371158 -1.9683775 -1.9683115 -1.9680469 -1.9680439 -1.9678709 -1.9678666 -1.9676950 -1.9676879 -1.9667985 -1.9667758 -1.7180682 -1.7151418 -0.8133044 -0.8038935 -0.5543437 -0.5402167 -0.5320118 -0.5220482 -0.4117974 -0.3944141 -0.1881524 -0.1700955 0.2245313 0.2424983 0.3031645 0.3220532 0.3449591 0.3527617 0.3755991 0.3856188 0.3906487 0.3993467 0.4115406 0.4296184 0.4358373 0.4491143 0.4707527 0.4888129 0.4958380 0.5091288 0.5691737 0.5729880 0.6060980 0.6258137 0.8222395 0.8297443 0.8394358 0.8473089 0.8491501 0.8506821 0.8566416 0.8598399 0.8640784 0.8670843 0.8726863 0.8777389 0.8810886 0.8847830 0.8893875 0.9089341 0.9502947 0.9633979 0.9651991 0.9907231 1.0540176 1.0635844 1.0834998 1.0949305 1.1135078 1.1459029 1.1901488 1.2540846 1.2623437 1.2983968 1.3350168 1.3967725 1.4490762 1.4721035 1.5387939 1.5898433 1.6294640 1.6376627 1.6761817 1.6959991 1.7413678 1.7557398 1.7809017 1.8062376 1.8231177 1.8776673 1.8933473 1.9221972 1.9278437 1.9736307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 1.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1733.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 940.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 385.204 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 4.7 K= 0.29630 0.40741 0.50000 616 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475974 -3.3468904 -3.3437667 -3.3430693 -3.3372644 -3.3371159 -1.9683755 -1.9683075 -1.9680534 -1.9680387 -1.9678704 -1.9678617 -1.9676994 -1.9676913 -1.9668071 -1.9667687 -1.7180682 -1.7151419 -0.8133055 -0.8038932 -0.5543711 -0.5402080 -0.5320031 -0.5220412 -0.4117921 -0.3944149 -0.1880934 -0.1701119 0.2236515 0.2421482 0.3035119 0.3239754 0.3443136 0.3523212 0.3764817 0.3842442 0.3916826 0.3993220 0.4113099 0.4299557 0.4357161 0.4489463 0.4708459 0.4889524 0.4957186 0.5091363 0.5691330 0.5724384 0.6059555 0.6255801 0.8238612 0.8292911 0.8394845 0.8477516 0.8493505 0.8500917 0.8569528 0.8599911 0.8642755 0.8668101 0.8728695 0.8781803 0.8810999 0.8848387 0.8903519 0.9115759 0.9499592 0.9596926 0.9658156 0.9885541 1.0528139 1.0636810 1.0886083 1.0960905 1.1060876 1.1441332 1.1887288 1.2566497 1.2603779 1.2985702 1.3344052 1.3959767 1.4505212 1.4706236 1.5699115 1.5732674 1.6328203 1.6342185 1.6853595 1.6953762 1.7413482 1.7510763 1.7776218 1.8046936 1.8230059 1.8693514 1.8983659 1.9198077 1.9238148 1.9615040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1738.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 623.287 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.29630 0.44444 0.00000 617 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475131 -3.3470852 -3.3435773 -3.3431544 -3.3372338 -3.3371441 -1.9683484 -1.9683193 -1.9680591 -1.9680510 -1.9678826 -1.9678550 -1.9677053 -1.9676909 -1.9667835 -1.9667811 -1.7172816 -1.7155071 -0.8130440 -0.8074304 -0.5512241 -0.5426479 -0.5309321 -0.5244995 -0.4071886 -0.3966787 -0.1837520 -0.1721209 0.2395888 0.2420054 0.2942511 0.3000689 0.3558868 0.3634353 0.3731611 0.3790546 0.3972836 0.4063950 0.4088832 0.4237377 0.4379533 0.4469095 0.4712831 0.4808110 0.4990916 0.5075610 0.5672621 0.5741476 0.6119251 0.6234242 0.8157203 0.8179942 0.8367879 0.8387281 0.8513005 0.8516860 0.8542358 0.8564919 0.8635911 0.8654364 0.8774209 0.8774632 0.8808163 0.8820244 0.8869780 0.8890146 0.9455416 0.9479001 1.0021950 1.0181727 1.0556627 1.0633111 1.0786790 1.0885988 1.1607070 1.1652177 1.2392702 1.2407411 1.2816254 1.3046782 1.3328814 1.3589903 1.4422179 1.4678142 1.5177825 1.5315386 1.5952818 1.6285877 1.6417519 1.6675717 1.7097254 1.7281069 1.8360371 1.8409578 1.8758757 1.9012777 1.9330967 1.9351835 1.9768387 1.9971396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2077.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 958.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 456.817 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.751 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 4.2 K= 0.29630 0.44444 0.08333 618 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475131 -3.3470850 -3.3435772 -3.3431550 -3.3372347 -3.3371443 -1.9683516 -1.9683220 -1.9680587 -1.9680540 -1.9678816 -1.9678535 -1.9677092 -1.9676910 -1.9667925 -1.9667838 -1.7172819 -1.7155074 -0.8130448 -0.8074318 -0.5512473 -0.5426497 -0.5309212 -0.5244917 -0.4071848 -0.3966784 -0.1837052 -0.1721170 0.2378607 0.2416590 0.2960252 0.3009089 0.3556570 0.3624088 0.3742226 0.3792286 0.3970304 0.4059433 0.4096106 0.4236384 0.4379775 0.4467207 0.4713424 0.4810737 0.4990181 0.5075526 0.5670758 0.5735432 0.6116541 0.6232313 0.8154753 0.8199980 0.8372136 0.8389024 0.8503103 0.8522044 0.8540882 0.8566861 0.8636573 0.8655458 0.8763268 0.8780024 0.8804972 0.8824108 0.8870450 0.8896914 0.9463446 0.9480140 1.0010868 1.0152196 1.0562139 1.0645499 1.0775734 1.0883498 1.1575886 1.1633764 1.2380364 1.2419000 1.2748743 1.3022963 1.3404515 1.3626862 1.4432624 1.4713722 1.5199827 1.5307087 1.5992986 1.6301351 1.6441303 1.6664314 1.7110326 1.7277272 1.8320965 1.8416924 1.8690788 1.8945291 1.9344445 1.9382099 1.9738811 1.9974775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3703.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 370.370 Mflops Seclr4(Backtransform (CPU)) : 0.540 46.296 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 4.9 K= 0.29630 0.44444 0.16667 619 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475132 -3.3470850 -3.3435773 -3.3431549 -3.3372346 -3.3371446 -1.9683569 -1.9683311 -1.9680549 -1.9680460 -1.9678782 -1.9678605 -1.9677080 -1.9676901 -1.9667965 -1.9667864 -1.7172819 -1.7155077 -0.8130450 -0.8074316 -0.5513100 -0.5426536 -0.5308883 -0.5244669 -0.4071738 -0.3966776 -0.1835761 -0.1721066 0.2340564 0.2402360 0.2999265 0.3038063 0.3548486 0.3601657 0.3764592 0.3800506 0.3963780 0.4051694 0.4109014 0.4234610 0.4380381 0.4462129 0.4715371 0.4817732 0.4988043 0.5075391 0.5665495 0.5718921 0.6109744 0.6226833 0.8165103 0.8234203 0.8386031 0.8400449 0.8495643 0.8531289 0.8536037 0.8574194 0.8637084 0.8657510 0.8754654 0.8778760 0.8805198 0.8832617 0.8870317 0.8916953 0.9476695 0.9492821 0.9973686 1.0074128 1.0575693 1.0670407 1.0754924 1.0883653 1.1495920 1.1580632 1.2323294 1.2447599 1.2679267 1.2963344 1.3474536 1.3745691 1.4483854 1.4807379 1.5214741 1.5359920 1.6094792 1.6316495 1.6526452 1.6640292 1.7146578 1.7269481 1.8228269 1.8385602 1.8562450 1.8850875 1.9250761 1.9362387 1.9794075 1.9997706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 1.6 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2769.453 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 967.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 359.280 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 4.9 K= 0.29630 0.44444 0.25000 620 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475129 -3.3470851 -3.3435774 -3.3431550 -3.3372346 -3.3371446 -1.9683616 -1.9683250 -1.9680525 -1.9680477 -1.9678706 -1.9678607 -1.9677058 -1.9676957 -1.9667960 -1.9667946 -1.7172817 -1.7155078 -0.8130459 -0.8074307 -0.5513942 -0.5426594 -0.5308431 -0.5244334 -0.4071582 -0.3966751 -0.1833980 -0.1720938 0.2297925 0.2381330 0.3032493 0.3092854 0.3532046 0.3578604 0.3783936 0.3821706 0.3955218 0.4044019 0.4117141 0.4235227 0.4380858 0.4455410 0.4718913 0.4826832 0.4984756 0.5075243 0.5657867 0.5696227 0.6101583 0.6218894 0.8189879 0.8265124 0.8398175 0.8422635 0.8490280 0.8523559 0.8548799 0.8582442 0.8639540 0.8664437 0.8749843 0.8776082 0.8805913 0.8837958 0.8879617 0.8952961 0.9481234 0.9525047 0.9894481 0.9977744 1.0588137 1.0669960 1.0760767 1.0904661 1.1389550 1.1501455 1.2231739 1.2483196 1.2667518 1.2904050 1.3487038 1.3838793 1.4605612 1.4937525 1.5194477 1.5535377 1.6190454 1.6346324 1.6554674 1.6711059 1.7197532 1.7264703 1.8093302 1.8244726 1.8475203 1.8817321 1.9089166 1.9262123 1.9863135 1.9973518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.6 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1718.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 751.038 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.29630 0.44444 0.33333 621 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475130 -3.3470851 -3.3435774 -3.3431551 -3.3372346 -3.3371443 -1.9683588 -1.9683294 -1.9680510 -1.9680497 -1.9678710 -1.9678658 -1.9677072 -1.9676946 -1.9667951 -1.9667846 -1.7172815 -1.7155080 -0.8130464 -0.8074297 -0.5514775 -0.5426660 -0.5307979 -0.5243996 -0.4071426 -0.3966732 -0.1832179 -0.1720829 0.2261337 0.2360675 0.3058578 0.3152618 0.3509574 0.3559791 0.3800947 0.3846121 0.3948287 0.4037576 0.4115057 0.4240447 0.4380672 0.4449036 0.4723530 0.4835361 0.4980984 0.5075135 0.5649727 0.5673416 0.6094447 0.6210578 0.8220936 0.8284549 0.8404928 0.8444350 0.8489670 0.8511787 0.8564331 0.8589904 0.8645520 0.8672721 0.8750304 0.8775547 0.8805442 0.8838360 0.8900377 0.9005120 0.9486167 0.9560239 0.9774123 0.9887534 1.0590569 1.0639725 1.0814271 1.0951304 1.1271724 1.1412396 1.2154485 1.2517478 1.2661199 1.2873638 1.3483261 1.3852041 1.4741326 1.5054487 1.5254986 1.5765006 1.6160167 1.6444911 1.6546120 1.6847312 1.7250567 1.7271212 1.7935546 1.8026410 1.8449001 1.8839973 1.8924600 1.9192677 1.9573575 1.9915576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 2.9 Wall Time for VxV (hns) : 0.2 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5555.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1470.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 516.796 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.2, HORB = 0.0, DIAG = 3.4 K= 0.29630 0.44444 0.41667 622 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475134 -3.3470851 -3.3435774 -3.3431549 -3.3372347 -3.3371446 -1.9683625 -1.9683294 -1.9680525 -1.9680490 -1.9678704 -1.9678669 -1.9677036 -1.9676942 -1.9667957 -1.9667885 -1.7172815 -1.7155082 -0.8130467 -0.8074287 -0.5515380 -0.5426713 -0.5307649 -0.5243753 -0.4071317 -0.3966720 -0.1830849 -0.1720758 0.2237189 0.2346013 0.3077167 0.3197473 0.3490599 0.3545559 0.3820958 0.3854037 0.3948952 0.4033827 0.4105909 0.4247298 0.4379938 0.4444671 0.4727624 0.4841237 0.4977838 0.5075094 0.5643722 0.5656440 0.6089737 0.6204323 0.8248347 0.8293294 0.8405400 0.8456895 0.8491048 0.8502660 0.8573919 0.8595313 0.8651672 0.8673825 0.8753424 0.8782330 0.8805220 0.8837316 0.8927107 0.9063395 0.9495757 0.9584996 0.9663945 0.9805776 1.0578226 1.0624666 1.0892549 1.1005359 1.1153752 1.1335409 1.2107683 1.2546009 1.2640913 1.2870938 1.3479226 1.3833367 1.4823196 1.5067282 1.5474641 1.5970515 1.6052115 1.6412969 1.6706986 1.6921206 1.7275963 1.7297071 1.7744325 1.7893600 1.8436889 1.8807945 1.8917085 1.9141729 1.9328224 1.9610023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3725.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 2095.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 713.484 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.29630 0.44444 0.50000 623 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475135 -3.3470851 -3.3435780 -3.3431548 -3.3372344 -3.3371450 -1.9683645 -1.9683322 -1.9680655 -1.9680378 -1.9678722 -1.9678704 -1.9677044 -1.9677017 -1.9668044 -1.9667775 -1.7172815 -1.7155082 -0.8130483 -0.8074285 -0.5515601 -0.5426734 -0.5307527 -0.5243665 -0.4071279 -0.3966716 -0.1830359 -0.1720735 0.2228798 0.2340749 0.3084062 0.3214284 0.3483294 0.3539755 0.3840066 0.3843267 0.3952189 0.4032854 0.4100482 0.4250358 0.4379485 0.4443151 0.4729273 0.4843316 0.4976574 0.5075095 0.5641779 0.5649861 0.6088076 0.6202033 0.8262279 0.8292267 0.8404458 0.8459408 0.8492189 0.8497802 0.8576359 0.8597992 0.8653107 0.8673613 0.8753722 0.8785643 0.8805024 0.8835609 0.8942247 0.9091164 0.9509078 0.9570148 0.9635485 0.9766738 1.0569740 1.0622952 1.0951944 1.1036704 1.1075897 1.1301609 1.2092108 1.2559702 1.2627291 1.2873557 1.3477956 1.3822669 1.4849560 1.5062795 1.5629016 1.5930479 1.6089549 1.6377087 1.6846141 1.6891698 1.7279518 1.7311935 1.7647172 1.7857103 1.8433269 1.8768829 1.8992897 1.9073264 1.9273488 1.9455557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2222.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1333.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 514.801 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 0.29630 0.48148 0.00000 624 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473987 -3.3472553 -3.3434107 -3.3432691 -3.3372039 -3.3371738 -1.9683364 -1.9683269 -1.9680627 -1.9680603 -1.9678830 -1.9678581 -1.9677069 -1.9676897 -1.9667873 -1.9667785 -1.7165835 -1.7159891 -0.8120107 -0.8101448 -0.5483043 -0.5453799 -0.5290795 -0.5268654 -0.4031032 -0.3995965 -0.1791187 -0.1752087 0.2386497 0.2394104 0.2963398 0.2982663 0.3596322 0.3620804 0.3761342 0.3789241 0.4017742 0.4066333 0.4122973 0.4180957 0.4400947 0.4430432 0.4732593 0.4764286 0.5020412 0.5050975 0.5671108 0.5694340 0.6153540 0.6191761 0.8163183 0.8169946 0.8377860 0.8381600 0.8523350 0.8527510 0.8537158 0.8550608 0.8642492 0.8646964 0.8780352 0.8782118 0.8822655 0.8823171 0.8862903 0.8874107 0.9436999 0.9442849 1.0071438 1.0133015 1.0588165 1.0615707 1.0839543 1.0877920 1.1596339 1.1619706 1.2403002 1.2410419 1.2903604 1.2979625 1.3464981 1.3561263 1.4530066 1.4622256 1.5385898 1.5448377 1.6112993 1.6316031 1.6356346 1.6456550 1.6829967 1.6989500 1.8372421 1.8407856 1.8885875 1.8991219 1.9433517 1.9446997 1.9804252 1.9901152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.1 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 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) : 2.5 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)) : 0.910 1112.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 468.541 Mflops Seclr4(Backtransform (CPU)) : 0.070 360.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.0, HORB = 0.0, DIAG = 3.9 K= 0.29630 0.48148 0.08333 625 MATRIX SIZE 1004 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473989 -3.3472553 -3.3434109 -3.3432695 -3.3372046 -3.3371744 -1.9683389 -1.9683347 -1.9680683 -1.9680658 -1.9678760 -1.9678738 -1.9677082 -1.9676982 -1.9667967 -1.9667929 -1.7165837 -1.7159893 -0.8120120 -0.8101460 -0.5483218 -0.5453905 -0.5290685 -0.5268557 -0.4031007 -0.3995950 -0.1790837 -0.1751880 0.2373394 0.2385900 0.2978362 0.2994499 0.3593488 0.3615888 0.3765842 0.3790598 0.4018678 0.4067519 0.4123079 0.4179442 0.4400704 0.4429242 0.4734049 0.4766522 0.5019788 0.5050644 0.5667501 0.5689123 0.6150926 0.6189330 0.8168166 0.8183140 0.8380493 0.8384623 0.8516246 0.8528046 0.8537135 0.8551381 0.8641858 0.8648103 0.8776968 0.8779645 0.8817102 0.8825204 0.8862818 0.8879078 0.9442155 0.9447672 1.0055358 1.0110654 1.0595734 1.0625987 1.0828017 1.0869476 1.1569524 1.1596637 1.2408950 1.2422098 1.2849302 1.2941163 1.3511731 1.3596671 1.4558163 1.4663112 1.5405219 1.5468310 1.6087518 1.6288767 1.6403832 1.6513465 1.6833707 1.6986155 1.8342474 1.8391567 1.8830134 1.8934065 1.9441126 1.9475434 1.9763871 1.9865560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2761.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1529.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 543.176 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 3.3 K= 0.29630 0.48148 0.16667 626 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473987 -3.3472550 -3.3434106 -3.3432693 -3.3372044 -3.3371742 -1.9683335 -1.9683302 -1.9680532 -1.9680488 -1.9678684 -1.9678659 -1.9677029 -1.9676962 -1.9667887 -1.9667863 -1.7165838 -1.7159895 -0.8120115 -0.8101452 -0.5483672 -0.5454175 -0.5290346 -0.5268255 -0.4030925 -0.3995897 -0.1789870 -0.1751315 0.2342249 0.2362926 0.3014912 0.3027984 0.3583961 0.3601962 0.3779323 0.3796515 0.4021327 0.4069570 0.4123063 0.4175599 0.4400169 0.4426232 0.4738360 0.4772754 0.5018085 0.5049808 0.5657418 0.5674829 0.6144160 0.6182845 0.8188377 0.8211758 0.8393953 0.8397340 0.8509693 0.8523247 0.8548887 0.8562454 0.8644057 0.8651086 0.8775561 0.8780407 0.8814989 0.8828412 0.8877185 0.8897466 0.9454037 0.9462973 1.0006717 1.0046628 1.0611988 1.0646508 1.0809263 1.0857772 1.1499870 1.1534965 1.2413574 1.2447567 1.2759319 1.2861316 1.3571294 1.3670321 1.4655287 1.4782484 1.5457594 1.5520021 1.6071623 1.6225944 1.6538476 1.6608869 1.6852023 1.6980769 1.8256035 1.8320704 1.8749156 1.8853512 1.9303011 1.9380543 1.9839199 1.9935468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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 4733.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1129.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.250 252.447 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.022 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 6.2 K= 0.29630 0.48148 0.25000 627 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473984 -3.3472553 -3.3434105 -3.3432693 -3.3372046 -3.3371744 -1.9683377 -1.9683241 -1.9680578 -1.9680545 -1.9678694 -1.9678673 -1.9677019 -1.9676948 -1.9667940 -1.9667920 -1.7165838 -1.7159895 -0.8120116 -0.8101457 -0.5484295 -0.5454546 -0.5289891 -0.5267851 -0.4030814 -0.3995826 -0.1788544 -0.1750549 0.2305398 0.2333354 0.3056370 0.3077129 0.3565977 0.3582253 0.3798843 0.3810572 0.4024655 0.4069767 0.4120573 0.4171521 0.4399437 0.4422331 0.4744813 0.4781352 0.5015434 0.5048523 0.5643052 0.5654876 0.6135620 0.6174206 0.8217788 0.8243207 0.8407854 0.8416261 0.8502045 0.8513043 0.8560642 0.8573922 0.8648207 0.8656171 0.8774690 0.8779776 0.8810492 0.8825131 0.8899160 0.8927019 0.9468383 0.9486566 0.9921514 0.9951064 1.0619662 1.0649676 1.0817552 1.0872008 1.1404671 1.1446780 1.2388664 1.2468681 1.2708340 1.2792276 1.3595036 1.3714733 1.4821759 1.4958950 1.5492726 1.5616748 1.6088823 1.6201834 1.6642594 1.6734141 1.6893967 1.6985878 1.8112250 1.8171469 1.8715877 1.8815493 1.9086945 1.9187216 1.9995069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.970 1018.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 414.276 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 4.3 K= 0.29630 0.48148 0.33333 628 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473984 -3.3472554 -3.3434106 -3.3432692 -3.3372042 -3.3371741 -1.9683376 -1.9683289 -1.9680547 -1.9680512 -1.9678663 -1.9678610 -1.9677022 -1.9676981 -1.9667879 -1.9667875 -1.7165837 -1.7159896 -0.8120124 -0.8101452 -0.5484911 -0.5454916 -0.5289431 -0.5267442 -0.4030703 -0.3995760 -0.1787208 -0.1749784 0.2272768 0.2306040 0.3094618 0.3126914 0.3542936 0.3561136 0.3819345 0.3831417 0.4027485 0.4068533 0.4111883 0.4170209 0.4398644 0.4418880 0.4752090 0.4790157 0.5012441 0.5047106 0.5628061 0.5634433 0.6127793 0.6165838 0.8247388 0.8268530 0.8420031 0.8433027 0.8497411 0.8505318 0.8574833 0.8584171 0.8655646 0.8664284 0.8778248 0.8783320 0.8806424 0.8822363 0.8933126 0.8971190 0.9485353 0.9512763 0.9805304 0.9841839 1.0613558 1.0630631 1.0871898 1.0926279 1.1297423 1.1345556 1.2343262 1.2472364 1.2692442 1.2764020 1.3596870 1.3717907 1.5002933 1.5158557 1.5487463 1.5731869 1.6094967 1.6286756 1.6684044 1.6871086 1.6935853 1.7027216 1.7940051 1.7972602 1.8715947 1.8814186 1.8910564 1.9051431 1.9730352 1.9841397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2215.562 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1038.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.660 234.865 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.834 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.6, HORB = 0.0, DIAG = 6.8 K= 0.29630 0.48148 0.41667 629 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3473986 -3.3472554 -3.3434110 -3.3432693 -3.3372043 -3.3371742 -1.9683430 -1.9683311 -1.9680555 -1.9680491 -1.9678729 -1.9678693 -1.9677043 -1.9676998 -1.9667875 -1.9667838 -1.7165837 -1.7159897 -0.8120128 -0.8101449 -0.5485359 -0.5455189 -0.5289098 -0.5267147 -0.4030632 -0.3995715 -0.1786226 -0.1749230 0.2250855 0.2287268 0.3122555 0.3163805 0.3523481 0.3543503 0.3837727 0.3848504 0.4028715 0.4070164 0.4097617 0.4171236 0.4397934 0.4416684 0.4757974 0.4796753 0.5009910 0.5045916 0.5616726 0.5619094 0.6122412 0.6159902 0.8270187 0.8285037 0.8422835 0.8439629 0.8493961 0.8497713 0.8583023 0.8590598 0.8661253 0.8669171 0.8780937 0.8789835 0.8802454 0.8817595 0.8974123 0.9022968 0.9505590 0.9537299 0.9692896 0.9737617 1.0602179 1.0615898 1.0954689 1.1004016 1.1186208 1.1244586 1.2306493 1.2463376 1.2687847 1.2764496 1.3592862 1.3705558 1.5135449 1.5334332 1.5469534 1.5760069 1.6170282 1.6388116 1.6742620 1.6931221 1.6974154 1.7067046 1.7766733 1.7804773 1.8703746 1.8817636 1.8882544 1.8998379 1.9416744 1.9501769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2366.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 455.447 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 3.8 K= 0.29630 0.48148 0.50000 630 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3473988 -3.3472553 -3.3434108 -3.3432695 -3.3372037 -3.3371745 -1.9683406 -1.9683333 -1.9680463 -1.9680444 -1.9678735 -1.9678680 -1.9677020 -1.9677010 -1.9667886 -1.9667759 -1.7165837 -1.7159897 -0.8120122 -0.8101448 -0.5485519 -0.5455283 -0.5288978 -0.5267036 -0.4030602 -0.3995700 -0.1785866 -0.1749027 0.2243183 0.2280631 0.3132972 0.3177584 0.3515848 0.3536364 0.3846221 0.3854207 0.4028787 0.4075079 0.4087114 0.4171969 0.4397629 0.4415999 0.4760286 0.4799215 0.5008932 0.5045467 0.5612899 0.5613027 0.6120509 0.6157800 0.8280088 0.8289371 0.8422012 0.8440738 0.8495752 0.8498414 0.8586594 0.8593284 0.8665199 0.8671123 0.8783226 0.8796321 0.8796741 0.8817104 0.8994878 0.9049031 0.9525393 0.9546693 0.9642343 0.9685215 1.0596494 1.0612093 1.1022251 1.1067341 1.1099770 1.1183501 1.2293424 1.2457965 1.2687665 1.2767597 1.3590998 1.3698890 1.5186881 1.5392092 1.5483855 1.5734070 1.6241427 1.6409327 1.6860817 1.6863320 1.7015359 1.7058265 1.7687284 1.7743727 1.8693505 1.8816431 1.8953296 1.8971954 1.9288670 1.9338372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.9 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)) : 1.110 895.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.790 276.691 Mflops Seclr4(Backtransform (CPU)) : 0.050 502.982 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.4, HORB = 0.0, DIAG = 6.0 K= 0.33333 0.33333 0.00000 631 MATRIX SIZE 998 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477125 -3.3466808 -3.3439723 -3.3429522 -3.3372999 -3.3370814 -1.9683643 -1.9683252 -1.9680588 -1.9680309 -1.9679018 -1.9678375 -1.9676937 -1.9676793 -1.9667969 -1.9667680 -1.7189867 -1.7147168 -0.8135051 -0.7995056 -0.5574421 -0.5385810 -0.5330074 -0.5196805 -0.4168062 -0.3912365 -0.1951324 -0.1676186 0.2450058 0.2541839 0.2864369 0.3036398 0.3450636 0.3634052 0.3677720 0.3690986 0.3913188 0.4005559 0.4069013 0.4315985 0.4357000 0.4614852 0.4653240 0.4938662 0.4944750 0.5100025 0.5720695 0.5954471 0.5965186 0.6323105 0.8159907 0.8215974 0.8331951 0.8386550 0.8481654 0.8509851 0.8564806 0.8593116 0.8625416 0.8669498 0.8733745 0.8738039 0.8801278 0.8832018 0.8866268 0.8912609 0.9471185 0.9654061 1.0113331 1.0164940 1.0517539 1.0606696 1.0649972 1.0808929 1.1678246 1.1923759 1.2131307 1.2358155 1.2619542 1.3008764 1.3421459 1.3515860 1.3951978 1.4169236 1.4903066 1.5045030 1.6117855 1.6350346 1.6915370 1.7225718 1.7284726 1.7589634 1.8483681 1.8692632 1.8732423 1.8864326 1.8997094 1.9284638 1.9339494 1.9697447 1.9850766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2564.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1190.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 445.931 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.250 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 4.0 K= 0.33333 0.33333 0.08333 632 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477123 -3.3466802 -3.3439722 -3.3429525 -3.3372993 -3.3370827 -1.9683644 -1.9683248 -1.9680537 -1.9680436 -1.9678947 -1.9678557 -1.9677027 -1.9676739 -1.9668018 -1.9667900 -1.7189869 -1.7147167 -0.8135049 -0.7995043 -0.5574775 -0.5385460 -0.5330155 -0.5196763 -0.4167970 -0.3912379 -0.1950710 -0.1676530 0.2430211 0.2543420 0.2887675 0.3035554 0.3449121 0.3627094 0.3633415 0.3743214 0.3916403 0.3997558 0.4074972 0.4316524 0.4354952 0.4614612 0.4651097 0.4940452 0.4944581 0.5099915 0.5722017 0.5954248 0.5957940 0.6323877 0.8140178 0.8249739 0.8334236 0.8391665 0.8479343 0.8502553 0.8564740 0.8595286 0.8622211 0.8673579 0.8716270 0.8754023 0.8791340 0.8837011 0.8860911 0.8919925 0.9485022 0.9652591 1.0069067 1.0155183 1.0527743 1.0617443 1.0646038 1.0815311 1.1673731 1.1895325 1.2143482 1.2230418 1.2576207 1.3198752 1.3418388 1.3518679 1.3959133 1.4146050 1.4982944 1.5003514 1.6183304 1.6357264 1.6927241 1.7205668 1.7270141 1.7581347 1.8506618 1.8576209 1.8655070 1.8891062 1.9012592 1.9248908 1.9470723 1.9733347 1.9866565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5588.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1622.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 570.787 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.778 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.33333 0.16667 633 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477124 -3.3466804 -3.3439725 -3.3429527 -3.3372996 -3.3370830 -1.9683672 -1.9683207 -1.9680531 -1.9680412 -1.9679058 -1.9678559 -1.9677118 -1.9676748 -1.9668073 -1.9667913 -1.7189866 -1.7147171 -0.8135056 -0.7995023 -0.5575738 -0.5384492 -0.5330352 -0.5196674 -0.4167715 -0.3912427 -0.1949011 -0.1677483 0.2384860 0.2547799 0.2931276 0.3045735 0.3443996 0.3576872 0.3631795 0.3799066 0.3924782 0.3975342 0.4090304 0.4317852 0.4349168 0.4614240 0.4645750 0.4944079 0.4944629 0.5099850 0.5725789 0.5939500 0.5953695 0.6324507 0.8125758 0.8296167 0.8341848 0.8406227 0.8482870 0.8501435 0.8565510 0.8596712 0.8622063 0.8679511 0.8692371 0.8774735 0.8774981 0.8846358 0.8859053 0.8945598 0.9522487 0.9646775 0.9955264 1.0132124 1.0552878 1.0634404 1.0637170 1.0830594 1.1661858 1.1788023 1.2011414 1.2176577 1.2577471 1.3364408 1.3411854 1.3627451 1.3979595 1.4162906 1.4838003 1.5247974 1.6338656 1.6375880 1.6935400 1.7170586 1.7234118 1.7559946 1.8369268 1.8460360 1.8601166 1.8938744 1.9043203 1.9170702 1.9718758 1.9807944 1.9852816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 3.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1255.316 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1323.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 610.060 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.955 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.6, HORB = 0.0, DIAG = 3.2 K= 0.33333 0.33333 0.25000 634 MATRIX SIZE 993 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477121 -3.3466804 -3.3439711 -3.3429526 -3.3372994 -3.3370822 -1.9683674 -1.9683089 -1.9680439 -1.9680314 -1.9678803 -1.9678541 -1.9676946 -1.9676718 -1.9667876 -1.9667804 -1.7189862 -1.7147175 -0.8135042 -0.7994999 -0.5577026 -0.5383175 -0.5330615 -0.5196541 -0.4167364 -0.3912492 -0.1946661 -0.1678811 0.2335455 0.2553953 0.2944952 0.3096682 0.3433714 0.3538446 0.3630280 0.3848989 0.3934618 0.3943219 0.4110559 0.4319448 0.4340835 0.4613873 0.4639871 0.4943453 0.4948538 0.5099791 0.5731015 0.5917406 0.5952964 0.6322473 0.8133539 0.8321506 0.8354333 0.8438006 0.8490988 0.8499199 0.8571739 0.8604451 0.8622463 0.8671816 0.8695506 0.8771079 0.8795102 0.8854190 0.8859289 0.8992077 0.9571946 0.9639160 0.9812056 1.0106647 1.0558225 1.0627413 1.0662609 1.0849143 1.1574275 1.1646919 1.1898311 1.2221922 1.2598438 1.3334922 1.3403678 1.3772167 1.4011447 1.4385507 1.4667310 1.5552784 1.6400521 1.6519262 1.6847407 1.7186330 1.7207482 1.7533380 1.8211716 1.8222315 1.8682986 1.9025545 1.9052506 1.9078638 1.9764943 1.9856266 1.9858162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1610.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 459.466 Mflops Seclr4(Backtransform (CPU)) : 0.080 311.849 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 3.6 K= 0.33333 0.33333 0.33333 635 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477117 -3.3466806 -3.3439709 -3.3429527 -3.3373003 -3.3370816 -1.9683671 -1.9683072 -1.9680444 -1.9680443 -1.9678736 -1.9678646 -1.9676955 -1.9676719 -1.9667904 -1.9667792 -1.7189857 -1.7147179 -0.8135056 -0.7994979 -0.5578302 -0.5381891 -0.5330879 -0.5196410 -0.4167008 -0.3912557 -0.1944278 -0.1680176 0.2294535 0.2560280 0.2935385 0.3167392 0.3418715 0.3515151 0.3630323 0.3888904 0.3903405 0.3945856 0.4130581 0.4320745 0.4331755 0.4613413 0.4635487 0.4942792 0.4950184 0.5099686 0.5736214 0.5898343 0.5952203 0.6317524 0.8157799 0.8321631 0.8367463 0.8473317 0.8492517 0.8501113 0.8569639 0.8607900 0.8619563 0.8652302 0.8709751 0.8773914 0.8808245 0.8854152 0.8856107 0.9049783 0.9596528 0.9631534 0.9693653 1.0082750 1.0518967 1.0619035 1.0723412 1.0865315 1.1351577 1.1632644 1.1844750 1.2267923 1.2619324 1.3276882 1.3395792 1.3811488 1.4053018 1.4506316 1.4775852 1.5835145 1.6422739 1.6681629 1.6682692 1.7126004 1.7304862 1.7515422 1.7954965 1.8147032 1.8734625 1.8844174 1.9119585 1.9150107 1.9714642 1.9780398 1.9857699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 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) : 0.1 Time for us (hamilt) : 0.0 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3571.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1439.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 386.158 Mflops Seclr4(Backtransform (CPU)) : 0.710 34.715 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 4.8 K= 0.33333 0.33333 0.41667 636 MATRIX SIZE 988 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477117 -3.3466802 -3.3439708 -3.3429524 -3.3372993 -3.3370822 -1.9683627 -1.9682951 -1.9680430 -1.9680314 -1.9678599 -1.9678592 -1.9676819 -1.9676703 -1.9668010 -1.9667614 -1.7189855 -1.7147181 -0.8135058 -0.7994958 -0.5579226 -0.5380953 -0.5331067 -0.5196312 -0.4166744 -0.3912606 -0.1942509 -0.1681196 0.2268169 0.2565043 0.2924620 0.3223384 0.3404946 0.3504309 0.3632539 0.3869788 0.3915079 0.3952645 0.4145208 0.4321515 0.4324597 0.4613013 0.4633361 0.4942336 0.4950004 0.5099703 0.5740043 0.5886197 0.5951570 0.6312414 0.8189619 0.8307621 0.8379818 0.8490182 0.8494637 0.8510975 0.8572464 0.8612325 0.8621556 0.8641890 0.8717279 0.8793589 0.8822042 0.8850151 0.8857046 0.9104002 0.9527027 0.9626060 0.9686389 1.0068519 1.0470196 1.0613816 1.0800219 1.0876704 1.1174314 1.1623429 1.1817992 1.2302665 1.2634028 1.3232157 1.3390218 1.3821915 1.4101481 1.4378280 1.5193600 1.5912650 1.6431097 1.6616879 1.6814601 1.7052893 1.7357127 1.7523033 1.7769678 1.8141019 1.8592905 1.8757993 1.9203493 1.9268663 1.9649243 1.9671723 1.9871077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3293.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1353.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 455.847 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.928 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.33333 0.33333 0.50000 637 MATRIX SIZE 996 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477118 -3.3466806 -3.3439709 -3.3429534 -3.3372999 -3.3370826 -1.9683670 -1.9683085 -1.9680499 -1.9680439 -1.9678723 -1.9678629 -1.9676886 -1.9676734 -1.9668056 -1.9667850 -1.7189855 -1.7147184 -0.8135061 -0.7994950 -0.5579568 -0.5380619 -0.5331141 -0.5196284 -0.4166651 -0.3912632 -0.1941856 -0.1681576 0.2259087 0.2566815 0.2920371 0.3244629 0.3399442 0.3501217 0.3634143 0.3855682 0.3924240 0.3955037 0.4150537 0.4321739 0.4321755 0.4612835 0.4632765 0.4942121 0.4949517 0.5099600 0.5741379 0.5882072 0.5951323 0.6310163 0.8204174 0.8295456 0.8382513 0.8484333 0.8501183 0.8514045 0.8571664 0.8613386 0.8619316 0.8633533 0.8716963 0.8804107 0.8828191 0.8838685 0.8856930 0.9125737 0.9485696 0.9623672 0.9693590 1.0064092 1.0448650 1.0611881 1.0849423 1.0880160 1.1090599 1.1619709 1.1809512 1.2315282 1.2639252 1.3215356 1.3387997 1.3824590 1.4131572 1.4320032 1.5475749 1.5766553 1.6435474 1.6666584 1.6884246 1.6997423 1.7339134 1.7513639 1.7743081 1.8148015 1.8471080 1.8763536 1.9262529 1.9316646 1.9590869 1.9609557 1.9922970 1.9993783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2533.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1204.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 414.276 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 4.2 K= 0.33333 0.37037 0.00000 638 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477206 -3.3469033 -3.3437563 -3.3429489 -3.3372762 -3.3371028 -1.9683534 -1.9683050 -1.9680669 -1.9680463 -1.9678969 -1.9678354 -1.9677039 -1.9676862 -1.9667936 -1.9667682 -1.7181708 -1.7147831 -0.8147157 -0.8038801 -0.5559913 -0.5392353 -0.5341122 -0.5217048 -0.4111761 -0.3912525 -0.1900239 -0.1679836 0.2407743 0.2480483 0.2874255 0.3020286 0.3510852 0.3700264 0.3707778 0.3724315 0.3956044 0.3986772 0.4099447 0.4327429 0.4349940 0.4567897 0.4644689 0.4883000 0.4949736 0.5103950 0.5645713 0.5844399 0.5976733 0.6257839 0.8165113 0.8203556 0.8336895 0.8386157 0.8491141 0.8513733 0.8562268 0.8590391 0.8630461 0.8664549 0.8749120 0.8753049 0.8797051 0.8841893 0.8875605 0.8893664 0.9499766 0.9585207 1.0053121 1.0187613 1.0562059 1.0619857 1.0681856 1.0895037 1.1713305 1.1770616 1.2234454 1.2298909 1.2737602 1.3201815 1.3516013 1.3672540 1.4099270 1.4330781 1.4987675 1.5056678 1.6067674 1.6171653 1.6845899 1.6938159 1.7579726 1.7589799 1.8409459 1.8512113 1.8723865 1.8785860 1.9171734 1.9177392 1.9362958 1.9577836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.090 3670.470 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1651.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.310 306.582 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 5.1 K= 0.33333 0.37037 0.08333 639 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477205 -3.3469031 -3.3437563 -3.3429490 -3.3372757 -3.3371038 -1.9683530 -1.9683036 -1.9680608 -1.9680506 -1.9678920 -1.9678452 -1.9677030 -1.9676834 -1.9667901 -1.9667852 -1.7181710 -1.7147830 -0.8147155 -0.8038793 -0.5560224 -0.5392112 -0.5341165 -0.5216997 -0.4111662 -0.3912507 -0.1899686 -0.1680044 0.2389255 0.2481423 0.2894223 0.3021159 0.3508766 0.3656116 0.3716351 0.3762608 0.3955616 0.3982640 0.4106142 0.4327119 0.4348985 0.4566726 0.4642581 0.4885350 0.4949497 0.5103931 0.5646782 0.5837557 0.5975418 0.6257172 0.8147821 0.8238387 0.8340044 0.8389858 0.8491625 0.8511390 0.8562345 0.8592418 0.8628247 0.8667681 0.8732596 0.8768181 0.8792351 0.8843571 0.8872706 0.8901172 0.9511253 0.9583008 1.0028688 1.0156538 1.0566563 1.0620060 1.0688144 1.0903952 1.1706385 1.1749747 1.2228024 1.2250187 1.2680135 1.3328239 1.3511718 1.3687903 1.4103119 1.4321364 1.4989384 1.5080910 1.6140191 1.6184309 1.6858907 1.6920605 1.7562749 1.7584557 1.8372292 1.8528169 1.8668381 1.8735179 1.9100476 1.9231846 1.9474286 1.9622599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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)) : 0.120 2744.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1411.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 582.919 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.473 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.33333 0.37037 0.16667 640 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477206 -3.3469030 -3.3437559 -3.3429491 -3.3372760 -3.3371042 -1.9683577 -1.9683002 -1.9680564 -1.9680461 -1.9678840 -1.9678539 -1.9676992 -1.9676823 -1.9668034 -1.9667880 -1.7181707 -1.7147834 -0.8147157 -0.8038774 -0.5561071 -0.5391441 -0.5341276 -0.5216879 -0.4111387 -0.3912465 -0.1898165 -0.1680624 0.2346298 0.2483125 0.2930156 0.3036599 0.3501736 0.3613305 0.3716929 0.3814387 0.3947287 0.3977438 0.4123669 0.4325609 0.4346893 0.4563579 0.4637718 0.4890898 0.4948789 0.5103968 0.5649774 0.5819246 0.5972487 0.6254553 0.8141618 0.8287420 0.8349983 0.8401009 0.8491914 0.8510434 0.8564197 0.8597717 0.8627324 0.8675074 0.8714872 0.8779959 0.8789514 0.8849502 0.8869466 0.8926883 0.9542255 0.9576233 0.9944144 1.0096225 1.0574094 1.0617991 1.0702120 1.0926055 1.1661989 1.1715263 1.2068203 1.2280788 1.2645000 1.3444414 1.3498416 1.3794004 1.4118185 1.4361579 1.4836986 1.5308660 1.6205405 1.6321245 1.6825111 1.6937367 1.7520410 1.7570834 1.8300347 1.8432587 1.8537798 1.8790067 1.9037658 1.9246209 1.9661948 1.9721198 1.9946881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1646.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1029.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 491.566 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.473 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.9 K= 0.33333 0.37037 0.25000 641 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477206 -3.3469029 -3.3437560 -3.3429493 -3.3372759 -3.3371039 -1.9683570 -1.9683049 -1.9680566 -1.9680414 -1.9678777 -1.9678584 -1.9677078 -1.9676832 -1.9667895 -1.9667870 -1.7181704 -1.7147837 -0.8147162 -0.8038749 -0.5562211 -0.5390542 -0.5341426 -0.5216716 -0.4111015 -0.3912409 -0.1896058 -0.1681438 0.2298431 0.2484766 0.2940489 0.3089296 0.3488194 0.3582578 0.3718960 0.3862102 0.3923060 0.3979727 0.4146381 0.4321940 0.4345403 0.4559034 0.4632802 0.4896589 0.4947623 0.5103979 0.5653843 0.5795345 0.5969419 0.6249386 0.8156137 0.8316568 0.8361999 0.8429514 0.8495779 0.8510005 0.8567106 0.8603789 0.8627645 0.8684418 0.8697934 0.8777595 0.8801750 0.8850979 0.8866423 0.8973334 0.9565833 0.9583990 0.9809752 1.0039272 1.0566728 1.0604039 1.0733339 1.0953644 1.1553357 1.1697516 1.1918634 1.2327708 1.2649461 1.3441020 1.3470564 1.3914293 1.4142258 1.4558951 1.4682154 1.5598166 1.6240430 1.6523272 1.6696177 1.7023487 1.7466712 1.7556349 1.8177930 1.8278817 1.8436785 1.8906326 1.9024811 1.9213867 1.9676045 1.9755702 1.9922723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 2.0 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 950.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 414.276 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.210 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.4, HORB = 0.0, DIAG = 4.4 K= 0.33333 0.37037 0.33333 642 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477205 -3.3469029 -3.3437561 -3.3429496 -3.3372762 -3.3371032 -1.9683573 -1.9683047 -1.9680553 -1.9680434 -1.9678701 -1.9678627 -1.9677132 -1.9676842 -1.9667885 -1.9667739 -1.7181700 -1.7147840 -0.8147167 -0.8038725 -0.5563334 -0.5389664 -0.5341571 -0.5216549 -0.4110639 -0.3912351 -0.1893922 -0.1682282 0.2258127 0.2486068 0.2933629 0.3155899 0.3470481 0.3565240 0.3724572 0.3888185 0.3903182 0.3984366 0.4167642 0.4317050 0.4345066 0.4554424 0.4629615 0.4899973 0.4946230 0.5104025 0.5657900 0.5773000 0.5967040 0.6242661 0.8184711 0.8321900 0.8372293 0.8465614 0.8496961 0.8511926 0.8568795 0.8609485 0.8628739 0.8671638 0.8709523 0.8782757 0.8814314 0.8850926 0.8862740 0.9035674 0.9552187 0.9619277 0.9671695 0.9985909 1.0544766 1.0569565 1.0798042 1.0979331 1.1407892 1.1684050 1.1833556 1.2377095 1.2661635 1.3405916 1.3446612 1.3960176 1.4165177 1.4500564 1.4951208 1.5883723 1.6272678 1.6507032 1.6709514 1.7116741 1.7422772 1.7551808 1.7976559 1.8178359 1.8415548 1.8920635 1.9010073 1.9182209 1.9592648 1.9781771 1.9888743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2525.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1427.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 477.612 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.913 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 3.6 K= 0.33333 0.37037 0.41667 643 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477203 -3.3469028 -3.3437558 -3.3429494 -3.3372758 -3.3371041 -1.9683545 -1.9682974 -1.9680593 -1.9680490 -1.9678651 -1.9678614 -1.9677070 -1.9676822 -1.9668008 -1.9667722 -1.7181699 -1.7147842 -0.8147159 -0.8038706 -0.5564157 -0.5389039 -0.5341671 -0.5216430 -0.4110356 -0.3912309 -0.1892339 -0.1682917 0.2231901 0.2486871 0.2925920 0.3207195 0.3455851 0.3557152 0.3734095 0.3856931 0.3928683 0.3987913 0.4181952 0.4313402 0.4345144 0.4551117 0.4628232 0.4900923 0.4945059 0.5104122 0.5660869 0.5757718 0.5965573 0.6236948 0.8216857 0.8312395 0.8381514 0.8488883 0.8495770 0.8514182 0.8569656 0.8610659 0.8631087 0.8660314 0.8718332 0.8803154 0.8825246 0.8853888 0.8861297 0.9096392 0.9516129 0.9577103 0.9647780 0.9944934 1.0505445 1.0554469 1.0878684 1.0997316 1.1267956 1.1675241 1.1796934 1.2415712 1.2669519 1.3378701 1.3428893 1.3976500 1.4187424 1.4392346 1.5350917 1.6008974 1.6287639 1.6363649 1.6849241 1.7151415 1.7415618 1.7559695 1.7804174 1.8162968 1.8409001 1.8662232 1.9126957 1.9259955 1.9494157 1.9734272 1.9862450 1.9960762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 2.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2518.225 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1103.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.280 305.953 Mflops Seclr4(Backtransform (CPU)) : 0.040 629.873 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.9, HORB = 0.0, DIAG = 5.3 K= 0.33333 0.37037 0.50000 644 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477201 -3.3469029 -3.3437551 -3.3429493 -3.3372762 -3.3371041 -1.9683504 -1.9683022 -1.9680625 -1.9680513 -1.9678670 -1.9678584 -1.9676972 -1.9676794 -1.9668009 -1.9667847 -1.7181698 -1.7147844 -0.8147153 -0.8038699 -0.5564457 -0.5388813 -0.5341707 -0.5216390 -0.4110259 -0.3912295 -0.1891756 -0.1683154 0.2222854 0.2487136 0.2922915 0.3226381 0.3450334 0.3554727 0.3740256 0.3841909 0.3938080 0.3989217 0.4186805 0.4312192 0.4345191 0.4549967 0.4627924 0.4900887 0.4944635 0.5104097 0.5661970 0.5752358 0.5965112 0.6234682 0.8233036 0.8302883 0.8383973 0.8490961 0.8501086 0.8513945 0.8572512 0.8614363 0.8630077 0.8655714 0.8720233 0.8812643 0.8829010 0.8858526 0.8858926 0.9123624 0.9481239 0.9563582 0.9651037 0.9929660 1.0487717 1.0550724 1.0927157 1.1003281 1.1197745 1.1672439 1.1786953 1.2430426 1.2671836 1.3369948 1.3421528 1.3981055 1.4200467 1.4348522 1.5657547 1.5833412 1.6287352 1.6391571 1.6907850 1.7140591 1.7421647 1.7546153 1.7774936 1.8165303 1.8405634 1.8530922 1.9223562 1.9329852 1.9381091 1.9632781 1.9897382 1.9954353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1598.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 379.704 Mflops Seclr4(Backtransform (CPU)) : 0.050 497.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 4.2 K= 0.33333 0.40741 0.00000 645 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476960 -3.3471043 -3.3435612 -3.3429773 -3.3372504 -3.3371262 -1.9683513 -1.9683073 -1.9680769 -1.9680648 -1.9678852 -1.9678396 -1.9677163 -1.9676961 -1.9667800 -1.9667798 -1.7174039 -1.7149476 -0.8153868 -0.8076882 -0.5539077 -0.5407376 -0.5339983 -0.5239442 -0.4063066 -0.3920644 -0.1851036 -0.1689986 0.2374438 0.2425118 0.2893814 0.3003050 0.3569760 0.3714507 0.3724941 0.3796166 0.3954419 0.4031097 0.4122386 0.4303552 0.4361218 0.4516180 0.4649385 0.4824663 0.4967104 0.5102771 0.5590558 0.5736131 0.6003100 0.6200184 0.8173053 0.8194736 0.8343256 0.8385825 0.8508209 0.8514725 0.8557049 0.8582627 0.8634568 0.8658745 0.8764659 0.8772704 0.8795992 0.8841033 0.8876324 0.8884514 0.9495369 0.9514255 1.0030887 1.0204618 1.0583412 1.0605353 1.0754437 1.0963372 1.1636256 1.1714480 1.2273479 1.2303644 1.2861165 1.3331413 1.3528037 1.3785283 1.4308864 1.4611661 1.5061381 1.5086836 1.6034324 1.6062947 1.6659949 1.6719842 1.7495565 1.7624808 1.8245180 1.8405926 1.8588905 1.8988622 1.9207336 1.9300350 1.9393822 1.9617816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.5 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)) : 0.790 1269.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 444.298 Mflops Seclr4(Backtransform (CPU)) : 0.060 417.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 3.9 K= 0.33333 0.40741 0.08333 646 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476961 -3.3471043 -3.3435614 -3.3429774 -3.3372514 -3.3371269 -1.9683513 -1.9683138 -1.9680722 -1.9680614 -1.9678903 -1.9678487 -1.9677156 -1.9676954 -1.9667943 -1.9667892 -1.7174042 -1.7149479 -0.8153874 -0.8076876 -0.5539345 -0.5407297 -0.5339954 -0.5239402 -0.4062970 -0.3920607 -0.1850550 -0.1690054 0.2357919 0.2424541 0.2910402 0.3006018 0.3566937 0.3678473 0.3760319 0.3800392 0.3950567 0.4031055 0.4129656 0.4302081 0.4361647 0.4514145 0.4647998 0.4827434 0.4966630 0.5102769 0.5590774 0.5729162 0.6001750 0.6198685 0.8160230 0.8226268 0.8347427 0.8385095 0.8503314 0.8518026 0.8555409 0.8584278 0.8632161 0.8660032 0.8751110 0.8781954 0.8794940 0.8842234 0.8872955 0.8892219 0.9502394 0.9514193 1.0010353 1.0167447 1.0576017 1.0619127 1.0756132 1.0971208 1.1614493 1.1707637 1.2249902 1.2317565 1.2797801 1.3366946 1.3557962 1.3814814 1.4312399 1.4616387 1.5004900 1.5162477 1.6041901 1.6138625 1.6644613 1.6738085 1.7492148 1.7625111 1.8207596 1.8401051 1.8543040 1.8925216 1.9187548 1.9303908 1.9490130 1.9658216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2366.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1197.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 732.237 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.8 K= 0.33333 0.40741 0.16667 647 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476961 -3.3471039 -3.3435612 -3.3429775 -3.3372514 -3.3371269 -1.9683463 -1.9683030 -1.9680687 -1.9680516 -1.9678712 -1.9678516 -1.9677132 -1.9676919 -1.9667916 -1.9667872 -1.7174040 -1.7149481 -0.8153869 -0.8076856 -0.5540066 -0.5407046 -0.5339854 -0.5239254 -0.4062702 -0.3920489 -0.1849208 -0.1690235 0.2319152 0.2421179 0.2940901 0.3025229 0.3557473 0.3644190 0.3782567 0.3824802 0.3940169 0.4030976 0.4148425 0.4298443 0.4362859 0.4508501 0.4644947 0.4834278 0.4965294 0.5102873 0.5591435 0.5710287 0.5998507 0.6194302 0.8162338 0.8271026 0.8361092 0.8396075 0.8499268 0.8520771 0.8559053 0.8592522 0.8633344 0.8667759 0.8735592 0.8787695 0.8801161 0.8848862 0.8868758 0.8916833 0.9504609 0.9531421 0.9943284 1.0081057 1.0565107 1.0632875 1.0766619 1.0993937 1.1561778 1.1686494 1.2173929 1.2355883 1.2724450 1.3357403 1.3600265 1.3933198 1.4329408 1.4659148 1.4892443 1.5350423 1.6074084 1.6307106 1.6596893 1.6797813 1.7484263 1.7625648 1.8139056 1.8337134 1.8423089 1.8894435 1.9110613 1.9307835 1.9655817 1.9703828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 3.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 968.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.060 324.482 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.4, HORB = 0.0, DIAG = 5.3 K= 0.33333 0.40741 0.25000 648 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476962 -3.3471037 -3.3435611 -3.3429774 -3.3372513 -3.3371268 -1.9683452 -1.9683030 -1.9680617 -1.9680439 -1.9678693 -1.9678593 -1.9677076 -1.9676883 -1.9667893 -1.9667871 -1.7174038 -1.7149484 -0.8153869 -0.8076831 -0.5541034 -0.5406722 -0.5339706 -0.5239052 -0.4062337 -0.3920338 -0.1847354 -0.1690502 0.2274967 0.2415275 0.2953580 0.3075026 0.3540355 0.3620476 0.3790719 0.3861690 0.3926369 0.4030705 0.4170836 0.4294733 0.4364438 0.4500408 0.4642381 0.4841937 0.4963110 0.5103095 0.5592103 0.5685054 0.5994712 0.6187688 0.8182648 0.8302743 0.8374837 0.8421078 0.8498229 0.8522891 0.8563362 0.8602084 0.8635400 0.8678005 0.8724252 0.8788361 0.8811814 0.8851758 0.8866567 0.8958797 0.9498504 0.9563373 0.9825077 0.9987371 1.0547318 1.0618695 1.0801988 1.1030153 1.1493778 1.1651268 1.2070135 1.2410107 1.2700073 1.3316175 1.3593541 1.4039645 1.4361891 1.4732441 1.4869519 1.5598800 1.6112507 1.6495897 1.6515362 1.6900685 1.7475207 1.7624334 1.8072767 1.8215666 1.8258182 1.8905391 1.9087578 1.9249070 1.9653073 1.9763721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 90 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)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1753.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 479.662 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 3.4 K= 0.33333 0.40741 0.33333 649 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476960 -3.3471036 -3.3435613 -3.3429772 -3.3372514 -3.3371265 -1.9683401 -1.9682945 -1.9680576 -1.9680511 -1.9678672 -1.9678629 -1.9677043 -1.9676922 -1.9667864 -1.9667797 -1.7174035 -1.7149486 -0.8153878 -0.8076804 -0.5541991 -0.5406417 -0.5339553 -0.5238849 -0.4061971 -0.3920183 -0.1845478 -0.1690792 0.2237048 0.2408801 0.2954499 0.3133556 0.3520207 0.3606373 0.3800687 0.3879051 0.3924035 0.4030312 0.4188106 0.4294441 0.4365818 0.4491861 0.4641467 0.4847603 0.4960562 0.5103374 0.5592681 0.5660531 0.5991492 0.6180440 0.8212870 0.8316074 0.8383069 0.8455176 0.8498488 0.8519197 0.8571197 0.8607945 0.8639400 0.8683865 0.8722485 0.8794876 0.8821356 0.8851966 0.8870658 0.9020073 0.9491435 0.9591899 0.9685576 0.9897711 1.0529449 1.0573378 1.0872600 1.1071113 1.1409895 1.1612065 1.1986392 1.2469153 1.2693956 1.3281643 1.3570342 1.4052499 1.4387364 1.4677902 1.5144093 1.5854289 1.6135283 1.6370381 1.6693970 1.7026622 1.7467580 1.7623357 1.7973091 1.8044536 1.8187739 1.8942543 1.9002606 1.9181069 1.9532831 1.9839609 1.9918439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1588.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.150 255.036 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.963 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 6.0 K= 0.33333 0.40741 0.41667 650 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476957 -3.3471036 -3.3435614 -3.3429773 -3.3372512 -3.3371267 -1.9683398 -1.9682920 -1.9680614 -1.9680555 -1.9678659 -1.9678644 -1.9677108 -1.9676927 -1.9667890 -1.9667751 -1.7174033 -1.7149487 -0.8153876 -0.8076786 -0.5542690 -0.5406206 -0.5339444 -0.5238706 -0.4061699 -0.3920070 -0.1844087 -0.1691017 0.2212070 0.2403859 0.2953424 0.3177544 0.3504779 0.3598312 0.3816306 0.3862757 0.3941505 0.4029902 0.4195771 0.4298163 0.4366511 0.4485299 0.4641788 0.4850352 0.4958476 0.5103575 0.5593123 0.5642971 0.5989423 0.6174825 0.8243265 0.8314728 0.8387150 0.8479470 0.8498809 0.8511874 0.8577335 0.8610166 0.8642387 0.8678916 0.8727056 0.8809920 0.8826371 0.8852534 0.8883657 0.9084343 0.9483213 0.9563573 0.9612984 0.9824580 1.0517105 1.0530916 1.0958342 1.1102661 1.1314296 1.1584991 1.1939591 1.2519770 1.2684243 1.3265158 1.3549260 1.4026726 1.4399258 1.4642592 1.5488572 1.6045480 1.6087526 1.6236498 1.6852219 1.7119057 1.7471055 1.7617894 1.7788901 1.8035089 1.8145943 1.8752271 1.9054791 1.9219241 1.9413891 1.9671639 1.9883570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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)) : 0.110 2994.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1703.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 426.342 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.968 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.33333 0.40741 0.50000 651 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476957 -3.3471037 -3.3435617 -3.3429773 -3.3372511 -3.3371270 -1.9683389 -1.9682973 -1.9680731 -1.9680479 -1.9678681 -1.9678656 -1.9677112 -1.9676975 -1.9667970 -1.9667680 -1.7174033 -1.7149489 -0.8153886 -0.8076784 -0.5542946 -0.5406134 -0.5339400 -0.5238651 -0.4061602 -0.3920035 -0.1843576 -0.1691104 0.2203406 0.2402017 0.2952917 0.3193781 0.3499085 0.3595483 0.3833742 0.3842971 0.3949893 0.4029700 0.4197216 0.4300664 0.4366648 0.4482810 0.4642100 0.4851018 0.4957657 0.5103663 0.5593330 0.5636598 0.5988680 0.6172711 0.8259453 0.8307339 0.8389103 0.8487620 0.8499977 0.8504081 0.8579034 0.8611618 0.8643867 0.8675601 0.8728498 0.8819071 0.8825955 0.8851237 0.8895010 0.9115415 0.9476421 0.9520275 0.9611881 0.9796571 1.0511174 1.0516099 1.1008127 1.1114297 1.1259344 1.1576123 1.1925071 1.2541848 1.2676546 1.3261627 1.3540496 1.4012451 1.4402645 1.4632398 1.5776065 1.5864789 1.6156984 1.6197350 1.6924282 1.7142175 1.7493747 1.7574344 1.7744364 1.8057566 1.8115819 1.8630975 1.9204627 1.9219863 1.9297826 1.9547675 1.9876201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2373.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1488.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 367.220 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 4.5 K= 0.33333 0.44444 0.00000 652 MATRIX SIZE 999 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476388 -3.3472806 -3.3433896 -3.3430370 -3.3372256 -3.3371502 -1.9683392 -1.9683002 -1.9680798 -1.9680773 -1.9678828 -1.9678559 -1.9677214 -1.9676998 -1.9667803 -1.9667764 -1.7167095 -1.7152210 -0.8154009 -0.8108016 -0.5513832 -0.5430523 -0.5327708 -0.5263100 -0.4021501 -0.3936021 -0.1805672 -0.1707534 0.2353154 0.2382566 0.2916903 0.2984025 0.3623615 0.3712896 0.3744909 0.3820073 0.3984548 0.4092171 0.4128142 0.4259746 0.4378023 0.4469496 0.4661798 0.4768255 0.4997141 0.5091962 0.5559320 0.5646907 0.6033693 0.6150052 0.8180878 0.8190410 0.8352615 0.8381191 0.8520272 0.8522982 0.8548330 0.8574278 0.8637954 0.8653384 0.8778166 0.8795241 0.8798478 0.8841964 0.8864548 0.8882975 0.9457264 0.9459983 1.0062891 1.0202501 1.0589049 1.0596290 1.0826971 1.0988935 1.1565815 1.1678013 1.2282061 1.2330684 1.2983837 1.3303876 1.3627441 1.3838545 1.4505880 1.4807804 1.5120624 1.5231040 1.6060927 1.6063086 1.6414389 1.6577616 1.7252395 1.7286349 1.8325528 1.8381233 1.8618749 1.9087180 1.9280959 1.9376239 1.9436518 1.9694066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.8 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1461.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 652.881 Mflops Seclr4(Backtransform (CPU)) : 0.040 622.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.1, HORB = 0.0, DIAG = 2.9 K= 0.33333 0.44444 0.08333 653 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476387 -3.3472806 -3.3433898 -3.3430367 -3.3372261 -3.3371505 -1.9683381 -1.9682996 -1.9680775 -1.9680684 -1.9678765 -1.9678473 -1.9677194 -1.9677017 -1.9667882 -1.9667780 -1.7167096 -1.7152212 -0.8154018 -0.8108011 -0.5514047 -0.5430548 -0.5327638 -0.5263046 -0.4021410 -0.3935964 -0.1805260 -0.1707459 0.2339399 0.2379353 0.2930428 0.2989380 0.3619985 0.3692045 0.3767442 0.3820827 0.3984831 0.4089736 0.4136832 0.4258111 0.4378408 0.4467269 0.4661458 0.4771054 0.4996492 0.5091970 0.5558155 0.5640597 0.6032242 0.6148258 0.8175173 0.8214441 0.8357485 0.8383042 0.8514555 0.8530885 0.8549085 0.8574666 0.8638700 0.8656241 0.8772787 0.8795415 0.8803455 0.8843483 0.8864014 0.8888561 0.9454432 0.9469623 1.0039453 1.0165182 1.0579727 1.0618215 1.0823946 1.0990787 1.1549699 1.1668943 1.2284719 1.2347630 1.2922442 1.3284599 1.3666252 1.3870071 1.4518751 1.4839590 1.5078431 1.5286920 1.6000014 1.6178811 1.6414309 1.6600354 1.7262016 1.7285972 1.8282140 1.8374915 1.8573670 1.9030796 1.9260865 1.9382348 1.9519465 1.9689575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 1.5 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2777.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 462.963 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.667 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.8, HORB = 0.0, DIAG = 3.9 K= 0.33333 0.44444 0.16667 654 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476388 -3.3472804 -3.3433900 -3.3430370 -3.3372263 -3.3371510 -1.9683377 -1.9683110 -1.9680763 -1.9680594 -1.9678692 -1.9678531 -1.9677180 -1.9677007 -1.9667944 -1.9667884 -1.7167096 -1.7152215 -0.8154013 -0.8107998 -0.5514633 -0.5430611 -0.5327434 -0.5262872 -0.4021164 -0.3935808 -0.1804128 -0.1707251 0.2306451 0.2369083 0.2957569 0.3011155 0.3607857 0.3665497 0.3797421 0.3826695 0.3986237 0.4085581 0.4156637 0.4254091 0.4379503 0.4461084 0.4661137 0.4778152 0.4994639 0.5091852 0.5554817 0.5623293 0.6028519 0.6143276 0.8185054 0.8251486 0.8371867 0.8391690 0.8507662 0.8531805 0.8552905 0.8582705 0.8639810 0.8660572 0.8761373 0.8793797 0.8812464 0.8845793 0.8862440 0.8906699 0.9452930 0.9488615 0.9969759 1.0071396 1.0570036 1.0634576 1.0829921 1.1005300 1.1511037 1.1641071 1.2279936 1.2391232 1.2820920 1.3223264 1.3702759 1.3956157 1.4564391 1.4926546 1.5024973 1.5403945 1.5989257 1.6321538 1.6414657 1.6677913 1.7286698 1.7290771 1.8184474 1.8308640 1.8477380 1.8982878 1.9159307 1.9349511 1.9647525 1.9733281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2380.952 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.780 359.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 451.977 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 5.9 K= 0.33333 0.44444 0.25000 655 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476388 -3.3472804 -3.3433900 -3.3430367 -3.3372266 -3.3371509 -1.9683357 -1.9683112 -1.9680698 -1.9680648 -1.9678697 -1.9678638 -1.9677107 -1.9677008 -1.9667954 -1.9667919 -1.7167095 -1.7152216 -0.8154009 -0.8107980 -0.5515419 -0.5430698 -0.5327153 -0.5262631 -0.4020827 -0.3935588 -0.1802565 -0.1706978 0.2267766 0.2354376 0.2976326 0.3054837 0.3587479 0.3644970 0.3814454 0.3847198 0.3989888 0.4081489 0.4177047 0.4251118 0.4381014 0.4452151 0.4662016 0.4786856 0.4991781 0.5091770 0.5549923 0.5599630 0.6023929 0.6136396 0.8209313 0.8283293 0.8386367 0.8413930 0.8503915 0.8525479 0.8564129 0.8592978 0.8642499 0.8667947 0.8754066 0.8794624 0.8819999 0.8844489 0.8868176 0.8942089 0.9452718 0.9512902 0.9855457 0.9954611 1.0548667 1.0616611 1.0870125 1.1048780 1.1461657 1.1594598 1.2244470 1.2450597 1.2756062 1.3149223 1.3703690 1.4006737 1.4642324 1.4992420 1.5074896 1.5569990 1.5998330 1.6393670 1.6480754 1.6815950 1.7292175 1.7335930 1.8063931 1.8160364 1.8395286 1.8949078 1.9088568 1.9209007 1.9706832 1.9842855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.120 2752.853 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1769.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 606.133 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.468 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.33333 0.44444 0.33333 656 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476388 -3.3472802 -3.3433902 -3.3430365 -3.3372263 -3.3371505 -1.9683347 -1.9683106 -1.9680606 -1.9680583 -1.9678658 -1.9678632 -1.9677096 -1.9676985 -1.9667922 -1.9667840 -1.7167094 -1.7152218 -0.8154015 -0.8107955 -0.5516195 -0.5430788 -0.5326866 -0.5262391 -0.4020482 -0.3935366 -0.1800986 -0.1706716 0.2233762 0.2339740 0.2987772 0.3102739 0.3565477 0.3629296 0.3824943 0.3870434 0.3996775 0.4077502 0.4186990 0.4255441 0.4382409 0.4442560 0.4664446 0.4794389 0.4988508 0.5091767 0.5544647 0.5575889 0.6019810 0.6129450 0.8239317 0.8303579 0.8396208 0.8440721 0.8501153 0.8516381 0.8579992 0.8602863 0.8647667 0.8677655 0.8751035 0.8802986 0.8824847 0.8842572 0.8889500 0.8996983 0.9454247 0.9534550 0.9717292 0.9834579 1.0524692 1.0572185 1.0947474 1.1113146 1.1401168 1.1535530 1.2191224 1.2515872 1.2722151 1.3091652 1.3693988 1.3990171 1.4708976 1.4979567 1.5290797 1.5751009 1.6001360 1.6369624 1.6639694 1.6973083 1.7306520 1.7385693 1.7935872 1.7979140 1.8333828 1.8922129 1.8984705 1.9134222 1.9618052 1.9853187 1.9924621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2208.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1274.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 453.887 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.152 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.33333 0.44444 0.41667 657 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476389 -3.3472800 -3.3433905 -3.3430364 -3.3372261 -3.3371508 -1.9683215 -1.9683093 -1.9680642 -1.9680638 -1.9678692 -1.9678662 -1.9677115 -1.9676981 -1.9667894 -1.9667737 -1.7167093 -1.7152218 -0.8154013 -0.8107939 -0.5516762 -0.5430862 -0.5326662 -0.5262218 -0.4020230 -0.3935208 -0.1799820 -0.1706532 0.2211036 0.2329180 0.2994937 0.3137950 0.3549307 0.3618008 0.3834277 0.3883940 0.4005424 0.4074291 0.4185437 0.4265662 0.4383139 0.4434951 0.4667213 0.4799081 0.4985782 0.5091777 0.5540814 0.5558253 0.6017015 0.6124354 0.8266233 0.8311803 0.8399799 0.8459941 0.8500288 0.8508310 0.8586482 0.8607712 0.8653574 0.8681720 0.8751397 0.8812321 0.8825396 0.8843107 0.8920726 0.9060475 0.9459988 0.9533905 0.9607528 0.9729849 1.0508296 1.0533478 1.1038674 1.1174953 1.1326739 1.1480933 1.2149714 1.2579732 1.2686720 1.3061838 1.3686789 1.3953205 1.4744627 1.4973783 1.5521278 1.5835507 1.6053543 1.6311022 1.6816569 1.7069234 1.7335969 1.7417010 1.7754813 1.7901166 1.8292707 1.8780845 1.8991663 1.9178414 1.9424854 1.9590685 1.9871254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1091.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 474.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.33333 0.44444 0.50000 658 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476387 -3.3472799 -3.3433903 -3.3430359 -3.3372258 -3.3371510 -1.9683118 -1.9683013 -1.9680722 -1.9680444 -1.9678668 -1.9678657 -1.9677032 -1.9676953 -1.9667896 -1.9667684 -1.7167092 -1.7152219 -0.8154012 -0.8107932 -0.5516965 -0.5430887 -0.5326581 -0.5262150 -0.4020135 -0.3935145 -0.1799390 -0.1706466 0.2203100 0.2325352 0.2997460 0.3150842 0.3543487 0.3613747 0.3838402 0.3887750 0.4009696 0.4073048 0.4183089 0.4270773 0.4383299 0.4432043 0.4668466 0.4800606 0.4984716 0.5091818 0.5539656 0.5551525 0.6016043 0.6122513 0.8280333 0.8312296 0.8402563 0.8468201 0.8501667 0.8504355 0.8588585 0.8610822 0.8656532 0.8682344 0.8753279 0.8821589 0.8825181 0.8844257 0.8941047 0.9093373 0.9475720 0.9495404 0.9584444 0.9685944 1.0503447 1.0518666 1.1092191 1.1207451 1.1274944 1.1457132 1.2134556 1.2634559 1.2641794 1.3054251 1.3684725 1.3935994 1.4755592 1.4972156 1.5655904 1.5793789 1.6158171 1.6233691 1.6924211 1.7071244 1.7370391 1.7411659 1.7669605 1.7884232 1.8282680 1.8687269 1.9096131 1.9201645 1.9291939 1.9453818 1.9860494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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 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) : 2.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1972.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 996.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.140 323.997 Mflops Seclr4(Backtransform (CPU)) : 0.090 278.890 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 5.4 K= 0.33333 0.48148 0.00000 659 MATRIX SIZE 1002 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475497 -3.3474298 -3.3432446 -3.3431265 -3.3372003 -3.3371751 -1.9683182 -1.9683156 -1.9680856 -1.9680848 -1.9678820 -1.9678581 -1.9677237 -1.9677101 -1.9667816 -1.9667768 -1.7161063 -1.7156077 -0.8146698 -0.8131407 -0.5486066 -0.5457641 -0.5308985 -0.5286790 -0.3986607 -0.3958118 -0.1765854 -0.1732884 0.2346427 0.2356021 0.2940472 0.2963081 0.3667822 0.3697824 0.3769491 0.3798459 0.4050826 0.4105532 0.4150672 0.4206286 0.4399869 0.4430213 0.4684447 0.4720050 0.5034166 0.5068513 0.5556232 0.5585251 0.6067982 0.6106450 0.8185874 0.8187891 0.8364571 0.8372321 0.8528624 0.8535315 0.8544485 0.8558785 0.8643594 0.8647812 0.8784083 0.8793742 0.8827419 0.8841793 0.8856424 0.8867316 0.9426269 0.9428010 1.0120635 1.0173485 1.0589045 1.0590781 1.0898357 1.0959928 1.1570562 1.1620824 1.2306166 1.2327559 1.3100696 1.3209657 1.3747263 1.3825414 1.4648635 1.4763340 1.5304780 1.5361330 1.6130107 1.6172424 1.6246267 1.6397826 1.6997395 1.7057694 1.8305261 1.8330791 1.8882913 1.9049347 1.9377048 1.9430069 1.9480874 1.9581934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1001 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 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) : 1.7 number of local orbitals, nlo (hamilt) 90 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) : 2.6 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)) : 0.570 1759.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 773.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.251 Mflops TIME HAMILT (CPU) = 1.7, HNS = 2.9, HORB = 0.0, DIAG = 2.4 K= 0.33333 0.48148 0.08333 660 MATRIX SIZE 1001 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475497 -3.3474296 -3.3432445 -3.3431263 -3.3372010 -3.3371754 -1.9683169 -1.9683154 -1.9680829 -1.9680742 -1.9678733 -1.9678548 -1.9677163 -1.9677077 -1.9667892 -1.9667788 -1.7161065 -1.7156079 -0.8146699 -0.8131399 -0.5486225 -0.5457739 -0.5308912 -0.5286726 -0.3986525 -0.3958049 -0.1765533 -0.1732677 0.2336095 0.2349384 0.2951150 0.2971029 0.3662852 0.3688475 0.3779169 0.3801189 0.4053868 0.4108516 0.4152073 0.4204895 0.4399496 0.4428710 0.4685406 0.4722197 0.5033617 0.5068237 0.5553267 0.5580355 0.6066368 0.6104663 0.8189290 0.8202633 0.8368380 0.8375022 0.8525999 0.8535384 0.8548953 0.8563440 0.8644123 0.8649912 0.8785646 0.8793829 0.8828605 0.8841169 0.8858196 0.8871946 0.9427095 0.9433850 1.0091685 1.0139235 1.0591095 1.0606931 1.0891935 1.0955128 1.1559772 1.1611710 1.2321381 1.2345818 1.3048081 1.3170633 1.3773395 1.3850536 1.4678498 1.4802126 1.5292683 1.5391536 1.6052389 1.6197379 1.6318225 1.6449992 1.7006720 1.7059765 1.8272642 1.8307045 1.8837531 1.9002938 1.9350541 1.9436501 1.9539759 1.9581221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.050 6706.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1829.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 766.485 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.33333 0.48148 0.16667 661 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475498 -3.3474298 -3.3432443 -3.3431262 -3.3372010 -3.3371757 -1.9683211 -1.9683142 -1.9680756 -1.9680688 -1.9678706 -1.9678639 -1.9677165 -1.9677075 -1.9667882 -1.9667849 -1.7161066 -1.7156081 -0.8146697 -0.8131392 -0.5486665 -0.5458010 -0.5308696 -0.5286523 -0.3986306 -0.3957853 -0.1764656 -0.1732109 0.2310235 0.2331320 0.2976248 0.2994578 0.3647780 0.3668830 0.3799929 0.3810830 0.4062332 0.4114579 0.4157201 0.4200792 0.4398535 0.4424592 0.4688361 0.4727934 0.5031984 0.5067411 0.5544891 0.5566846 0.6062086 0.6099838 0.8207909 0.8230557 0.8381281 0.8386550 0.8519130 0.8529880 0.8558737 0.8570520 0.8645965 0.8652289 0.8782673 0.8792568 0.8829496 0.8840762 0.8867089 0.8887563 0.9431988 0.9446578 1.0011594 1.0048995 1.0591778 1.0618237 1.0894943 1.0960287 1.1530416 1.1583800 1.2355397 1.2391382 1.2940559 1.3079062 1.3803848 1.3897073 1.4768247 1.4912641 1.5289026 1.5447105 1.5998063 1.6190116 1.6457783 1.6576916 1.7036043 1.7069921 1.8182473 1.8226380 1.8760805 1.8950981 1.9208463 1.9307540 1.9671835 1.9722756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1497.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 765.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.008 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.33333 0.48148 0.25000 662 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475494 -3.3474293 -3.3432441 -3.3431260 -3.3372010 -3.3371758 -1.9683172 -1.9683061 -1.9680715 -1.9680676 -1.9678652 -1.9678617 -1.9677109 -1.9677035 -1.9667911 -1.9667897 -1.7161065 -1.7156081 -0.8146685 -0.8131376 -0.5487251 -0.5458374 -0.5308391 -0.5286244 -0.3985993 -0.3957574 -0.1763449 -0.1731333 0.2278548 0.2307780 0.3003156 0.3030216 0.3625526 0.3647257 0.3819804 0.3830959 0.4074493 0.4118224 0.4165835 0.4195144 0.4397397 0.4418896 0.4693217 0.4735763 0.5029471 0.5066208 0.5532980 0.5548075 0.6056593 0.6093476 0.8236660 0.8261504 0.8398400 0.8406820 0.8511582 0.8520413 0.8575127 0.8585265 0.8651231 0.8659828 0.8780401 0.8794576 0.8829249 0.8836286 0.8888484 0.8917623 0.9440336 0.9463558 0.9892329 0.9926106 1.0569283 1.0596807 1.0939685 1.1006498 1.1486001 1.1538123 1.2381482 1.2447055 1.2842276 1.2980125 1.3809388 1.3914477 1.4895837 1.5066347 1.5302692 1.5513461 1.5997675 1.6217332 1.6578171 1.6741369 1.7075843 1.7111813 1.8055600 1.8094517 1.8700743 1.8943300 1.9034683 1.9104904 1.9816964 1.9880157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 1.7 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1183.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 357.781 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 4.6 K= 0.33333 0.48148 0.33333 663 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475493 -3.3474293 -3.3432442 -3.3431257 -3.3372009 -3.3371752 -1.9683173 -1.9683108 -1.9680613 -1.9680566 -1.9678655 -1.9678612 -1.9677050 -1.9677023 -1.9667895 -1.9667801 -1.7161064 -1.7156081 -0.8146679 -0.8131359 -0.5487831 -0.5458736 -0.5308085 -0.5285965 -0.3985683 -0.3957305 -0.1762234 -0.1730562 0.2249837 0.2285594 0.3026567 0.3066099 0.3603045 0.3627077 0.3837194 0.3854329 0.4088678 0.4118109 0.4168584 0.4194270 0.4396372 0.4413091 0.4699067 0.4743546 0.5026616 0.5064849 0.5520497 0.5528816 0.6051442 0.6087309 0.8264689 0.8286737 0.8412099 0.8427297 0.8506466 0.8512172 0.8590011 0.8597792 0.8658937 0.8668968 0.8780201 0.8799196 0.8828299 0.8834905 0.8924620 0.8964750 0.9450193 0.9479772 0.9752763 0.9790148 1.0537198 1.0557126 1.1021673 1.1086477 1.1426167 1.1475648 1.2381849 1.2497215 1.2778287 1.2905983 1.3801287 1.3899911 1.5005675 1.5220761 1.5319394 1.5576315 1.6064123 1.6284467 1.6680967 1.6880919 1.7126360 1.7186080 1.7917575 1.7936684 1.8631971 1.8881531 1.8940312 1.8990174 1.9772072 1.9850142 1.9948911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1155.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 369.909 Mflops Seclr4(Backtransform (CPU)) : 0.090 277.199 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 4.6 K= 0.33333 0.48148 0.41667 664 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3475495 -3.3474294 -3.3432440 -3.3431256 -3.3372007 -3.3371751 -1.9683170 -1.9683109 -1.9680570 -1.9680547 -1.9678694 -1.9678637 -1.9677030 -1.9676987 -1.9667815 -1.9667734 -1.7161064 -1.7156081 -0.8146673 -0.8131348 -0.5488253 -0.5459002 -0.5307864 -0.5285762 -0.3985459 -0.3957109 -0.1761342 -0.1729999 0.2230290 0.2270115 0.3042820 0.3091860 0.3586719 0.3612174 0.3850923 0.3871397 0.4102742 0.4116413 0.4159882 0.4200535 0.4395590 0.4408823 0.4704035 0.4749240 0.5024244 0.5063787 0.5511100 0.5514322 0.6047868 0.6082926 0.8286534 0.8302572 0.8420294 0.8440738 0.8503502 0.8505316 0.8597300 0.8604873 0.8665742 0.8675592 0.8780925 0.8804108 0.8828209 0.8833706 0.8971191 0.9021602 0.9462087 0.9490109 0.9629704 0.9668186 1.0513561 1.0525499 1.1116946 1.1177370 1.1350541 1.1403889 1.2366763 1.2530906 1.2741798 1.2869605 1.3792896 1.3877358 1.5068945 1.5313075 1.5350725 1.5604559 1.6189780 1.6340090 1.6795283 1.6946788 1.7186818 1.7237689 1.7780688 1.7815127 1.8560906 1.8739048 1.8964179 1.9040387 1.9473199 1.9528760 1.9987237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 2.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2182.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1103.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 373.070 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.7, HORB = 0.0, DIAG = 4.6 K= 0.33333 0.48148 0.50000 665 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3475494 -3.3474291 -3.3432440 -3.3431258 -3.3372001 -3.3371758 -1.9683137 -1.9683088 -1.9680584 -1.9680530 -1.9678658 -1.9678645 -1.9677013 -1.9676978 -1.9667821 -1.9667698 -1.7161064 -1.7156081 -0.8146666 -0.8131347 -0.5488406 -0.5459096 -0.5307784 -0.5285686 -0.3985373 -0.3957040 -0.1761015 -0.1729793 0.2223401 0.2264596 0.3048684 0.3101214 0.3580773 0.3606637 0.3856234 0.3877600 0.4110058 0.4115527 0.4153590 0.4203716 0.4395273 0.4407330 0.4706022 0.4751325 0.5023278 0.5063369 0.5507923 0.5508591 0.6046590 0.6081373 0.8296545 0.8306509 0.8421125 0.8444597 0.8503320 0.8504681 0.8599149 0.8605391 0.8668656 0.8677101 0.8782673 0.8806152 0.8828594 0.8833863 0.8997719 0.9052005 0.9478146 0.9483942 0.9579834 0.9611477 1.0505327 1.0513870 1.1176590 1.1245992 1.1283169 1.1358290 1.2358665 1.2542537 1.2728857 1.2860873 1.3789980 1.3867045 1.5089026 1.5319544 1.5390216 1.5606856 1.6288085 1.6326760 1.6895147 1.6931199 1.7220476 1.7233740 1.7718303 1.7773620 1.8537510 1.8683408 1.9027769 1.9083189 1.9319946 1.9376436 1.9998175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 988 allocate HS 7.4 MB allocate Z 7.5 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) : 0.2 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 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) : 0.5 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)) : 0.580 1662.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 698.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 610.090 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.37037 0.37037 0.00000 666 MATRIX SIZE 988 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477578 -3.3471105 -3.3435559 -3.3429166 -3.3372560 -3.3371195 -1.9683426 -1.9682792 -1.9680790 -1.9680457 -1.9678819 -1.9678322 -1.9676928 -1.9676903 -1.9667667 -1.9667561 -1.7174454 -1.7147575 -0.8161702 -0.8077698 -0.5548341 -0.5393725 -0.5357467 -0.5237526 -0.4059812 -0.3905092 -0.1855808 -0.1679590 0.2366798 0.2430096 0.2873803 0.3006063 0.3569644 0.3725021 0.3758046 0.3787997 0.3947422 0.4013500 0.4134047 0.4330946 0.4351289 0.4552809 0.4608639 0.4839302 0.4950088 0.5110576 0.5560990 0.5750036 0.5948681 0.6188595 0.8181530 0.8200557 0.8332507 0.8388663 0.8511709 0.8521930 0.8563732 0.8592991 0.8634706 0.8663249 0.8762648 0.8767347 0.8801577 0.8861834 0.8874339 0.8880769 0.9517697 0.9530933 1.0037157 1.0195146 1.0578215 1.0609674 1.0745051 1.0997837 1.1651797 1.1758520 1.2203944 1.2251494 1.2875956 1.3417362 1.3784815 1.3912600 1.4186468 1.4326441 1.5072463 1.5074219 1.5976081 1.6084368 1.6655206 1.6927139 1.7564650 1.7742007 1.8291316 1.8490353 1.8535123 1.8958104 1.8987071 1.9259195 1.9310739 1.9435502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2541.095 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1208.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 326.264 Mflops Seclr4(Backtransform (CPU)) : 0.160 155.314 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 5.2 K= 0.37037 0.37037 0.08333 667 MATRIX SIZE 997 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477583 -3.3471105 -3.3435559 -3.3429168 -3.3372568 -3.3371211 -1.9683435 -1.9682799 -1.9680773 -1.9680676 -1.9678895 -1.9678381 -1.9676997 -1.9676922 -1.9667955 -1.9667775 -1.7174457 -1.7147578 -0.8161709 -0.8077694 -0.5548623 -0.5393527 -0.5357560 -0.5237503 -0.4059697 -0.3905044 -0.1855327 -0.1679693 0.2350779 0.2430608 0.2889697 0.3006881 0.3566805 0.3693407 0.3787963 0.3793714 0.3943333 0.4014337 0.4141926 0.4328868 0.4351948 0.4552689 0.4604589 0.4841983 0.4949895 0.5110559 0.5562100 0.5742167 0.5948431 0.6187244 0.8163685 0.8238727 0.8334994 0.8387777 0.8505318 0.8516208 0.8562668 0.8594254 0.8633031 0.8663535 0.8745777 0.8779377 0.8795689 0.8858812 0.8869831 0.8889737 0.9526524 0.9528405 1.0009578 1.0159800 1.0567720 1.0613756 1.0756512 1.1010064 1.1635891 1.1756883 1.2175272 1.2263853 1.2813016 1.3510793 1.3782951 1.3908350 1.4184182 1.4333559 1.5007384 1.5158515 1.5989244 1.6162478 1.6638470 1.6945003 1.7562918 1.7720018 1.8257540 1.8482805 1.8502502 1.8910512 1.8956291 1.9240492 1.9456779 1.9473671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 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)) : 0.580 1698.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 456.053 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.963 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.37037 0.37037 0.16667 668 MATRIX SIZE 995 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477581 -3.3471106 -3.3435554 -3.3429170 -3.3372573 -3.3371209 -1.9683394 -1.9682790 -1.9680708 -1.9680633 -1.9678731 -1.9678545 -1.9676983 -1.9676881 -1.9667861 -1.9667811 -1.7174455 -1.7147581 -0.8161706 -0.8077672 -0.5549378 -0.5392940 -0.5357781 -0.5237391 -0.4059369 -0.3904900 -0.1853984 -0.1679971 0.2312116 0.2432023 0.2915884 0.3022122 0.3557463 0.3658742 0.3788468 0.3841478 0.3931376 0.4016836 0.4163358 0.4323109 0.4353979 0.4552658 0.4594197 0.4848316 0.4949429 0.5110516 0.5565142 0.5721371 0.5947958 0.6183247 0.8162012 0.8292910 0.8342783 0.8397481 0.8507923 0.8513290 0.8566466 0.8600721 0.8631296 0.8672550 0.8728402 0.8791458 0.8793269 0.8862168 0.8867989 0.8915706 0.9522415 0.9550843 0.9923850 1.0080170 1.0542470 1.0622959 1.0778639 1.1041573 1.1600106 1.1752693 1.2086580 1.2299582 1.2736443 1.3636588 1.3778418 1.3889200 1.4175727 1.4440425 1.4865501 1.5370348 1.6025024 1.6344631 1.6588923 1.6999392 1.7561257 1.7662139 1.8201275 1.8395520 1.8399565 1.8901646 1.8964057 1.9212759 1.9547131 1.9684508 1.9972269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.3 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 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3224.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1791.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 901.969 Mflops Seclr4(Backtransform (CPU)) : 0.040 617.439 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.37037 0.37037 0.25000 669 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477577 -3.3471101 -3.3435552 -3.3429170 -3.3372568 -3.3371209 -1.9683251 -1.9682772 -1.9680657 -1.9680452 -1.9678702 -1.9678521 -1.9676971 -1.9676839 -1.9667809 -1.9667792 -1.7174452 -1.7147583 -0.8161701 -0.8077639 -0.5550385 -0.5392143 -0.5358082 -0.5237232 -0.4058923 -0.3904699 -0.1852129 -0.1680367 0.2267523 0.2433975 0.2918595 0.3069781 0.3541234 0.3636292 0.3791003 0.3885825 0.3912140 0.4020419 0.4192257 0.4314688 0.4356916 0.4552632 0.4581520 0.4854385 0.4948744 0.5110565 0.5569337 0.5694325 0.5947234 0.6177135 0.8180209 0.8329094 0.8354883 0.8423668 0.8512390 0.8513876 0.8569675 0.8610353 0.8633006 0.8688358 0.8711100 0.8793457 0.8806756 0.8864478 0.8866427 0.8962586 0.9513869 0.9582514 0.9788253 0.9991140 1.0513592 1.0606109 1.0820733 1.1078880 1.1556457 1.1747736 1.1963784 1.2352802 1.2708556 1.3665638 1.3767550 1.3866389 1.4157792 1.4712018 1.4720730 1.5637529 1.6072057 1.6498266 1.6555492 1.7088822 1.7564462 1.7583212 1.8149861 1.8217235 1.8298505 1.8878696 1.9103237 1.9175969 1.9587646 1.9752837 1.9798269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 986 allocate HS 7.4 MB allocate Z 7.5 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) : 0.2 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 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) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2904.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1681.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 421.820 Mflops Seclr4(Backtransform (CPU)) : 0.050 495.820 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 3.8 K= 0.37037 0.37037 0.33333 670 MATRIX SIZE 986 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477577 -3.3471097 -3.3435553 -3.3429169 -3.3372571 -3.3371199 -1.9683245 -1.9682692 -1.9680557 -1.9680445 -1.9678592 -1.9678556 -1.9677002 -1.9676830 -1.9667785 -1.9667634 -1.7174449 -1.7147585 -0.8161702 -0.8077608 -0.5551380 -0.5391361 -0.5358380 -0.5237071 -0.4058477 -0.3904494 -0.1850249 -0.1680788 0.2229159 0.2435952 0.2907170 0.3127722 0.3522792 0.3624861 0.3797790 0.3887080 0.3922188 0.4023861 0.4220979 0.4305524 0.4360049 0.4552616 0.4570387 0.4857418 0.4948104 0.5110582 0.5573582 0.5668827 0.5946502 0.6170339 0.8211213 0.8336112 0.8367414 0.8461806 0.8509740 0.8518281 0.8575151 0.8618260 0.8634826 0.8691365 0.8707869 0.8808322 0.8822722 0.8861615 0.8862272 0.9025621 0.9505379 0.9605540 0.9641468 0.9904862 1.0488735 1.0556803 1.0895802 1.1111448 1.1492367 1.1742494 1.1862910 1.2412108 1.2707507 1.3632227 1.3747940 1.3859638 1.4131227 1.4614036 1.5073974 1.5901658 1.6116742 1.6352393 1.6744078 1.7212654 1.7499317 1.7576412 1.7995428 1.8115949 1.8240752 1.8928813 1.8988071 1.9240739 1.9582756 1.9685956 1.9786787 1.9975158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2169.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1394.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.227 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.4 K= 0.37037 0.37037 0.41667 671 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477577 -3.3471098 -3.3435564 -3.3429174 -3.3372569 -3.3371201 -1.9683280 -1.9682700 -1.9680699 -1.9680509 -1.9678621 -1.9678591 -1.9677167 -1.9676963 -1.9667790 -1.9667596 -1.7174447 -1.7147586 -0.8161722 -0.8077591 -0.5552114 -0.5390808 -0.5358606 -0.5236963 -0.4058153 -0.3904351 -0.1848859 -0.1681111 0.2203891 0.2437407 0.2896347 0.3171418 0.3508890 0.3619806 0.3811017 0.3859414 0.3946328 0.4026205 0.4241938 0.4298109 0.4362492 0.4552514 0.4563202 0.4857512 0.4947538 0.5110621 0.5576651 0.5651193 0.5945909 0.6164987 0.8242476 0.8324414 0.8378084 0.8486872 0.8505914 0.8514110 0.8579794 0.8618592 0.8636040 0.8676547 0.8717799 0.8830085 0.8837717 0.8857542 0.8859590 0.9091776 0.9498795 0.9513625 0.9614584 0.9838804 1.0472384 1.0509780 1.0982108 1.1132611 1.1404093 1.1738011 1.1813834 1.2460426 1.2712257 1.3595570 1.3724846 1.3859051 1.4106811 1.4555672 1.5450414 1.6099653 1.6124471 1.6166165 1.6875078 1.7342107 1.7431842 1.7599983 1.7814348 1.8122459 1.8201463 1.8694606 1.9065538 1.9335045 1.9568399 1.9677553 1.9716814 1.9757889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2409.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 1137.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 402.805 Mflops Seclr4(Backtransform (CPU)) : 0.060 428.407 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 4.4 K= 0.37037 0.37037 0.50000 672 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477585 -3.3471099 -3.3435568 -3.3429176 -3.3372575 -3.3371220 -1.9683295 -1.9682718 -1.9680867 -1.9680818 -1.9678831 -1.9678734 -1.9677231 -1.9677012 -1.9667972 -1.9667839 -1.7174449 -1.7147588 -0.8161724 -0.8077593 -0.5552395 -0.5390614 -0.5358700 -0.5236932 -0.4058047 -0.3904308 -0.1848351 -0.1681233 0.2195112 0.2437931 0.2892178 0.3187483 0.3503787 0.3618245 0.3827315 0.3837516 0.3954860 0.4027025 0.4249560 0.4295206 0.4363373 0.4552422 0.4560799 0.4857021 0.4947313 0.5110575 0.5577701 0.5644952 0.5945647 0.6162881 0.8258660 0.8311668 0.8378577 0.8500401 0.8501965 0.8502323 0.8577956 0.8614118 0.8634135 0.8670451 0.8718605 0.8830492 0.8849706 0.8855097 0.8857857 0.9122877 0.9463651 0.9496206 0.9606197 0.9816019 1.0466610 1.0491477 1.1028512 1.1138779 1.1353363 1.1736235 1.1801344 1.2479280 1.2714478 1.3581112 1.3713624 1.3858940 1.4097196 1.4537904 1.5720074 1.5925879 1.6151841 1.6191591 1.6920704 1.7398335 1.7402870 1.7613596 1.7755537 1.8148148 1.8168771 1.8546223 1.9233808 1.9360816 1.9369438 1.9676027 1.9709611 1.9767513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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) : 3.4 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 1027.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 654.065 Mflops Seclr4(Backtransform (CPU)) : 0.050 496.952 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.9, HORB = 0.0, DIAG = 3.1 K= 0.37037 0.40741 0.00000 673 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477622 -3.3472933 -3.3433792 -3.3429167 -3.3372366 -3.3371377 -1.9683214 -1.9682862 -1.9680862 -1.9680639 -1.9678811 -1.9678359 -1.9677064 -1.9676958 -1.9667625 -1.9667602 -1.7167745 -1.7148258 -0.8171066 -0.8111294 -0.5530042 -0.5404188 -0.5360824 -0.5260102 -0.4015949 -0.3905657 -0.1813686 -0.1685130 0.2335206 0.2382405 0.2886977 0.2990457 0.3625791 0.3743109 0.3784938 0.3831174 0.3957247 0.4063294 0.4162581 0.4304222 0.4366888 0.4513980 0.4604338 0.4787617 0.4966771 0.5112993 0.5495248 0.5636989 0.5956651 0.6129240 0.8199485 0.8201845 0.8332349 0.8383067 0.8523681 0.8525734 0.8561010 0.8590319 0.8637836 0.8657750 0.8772690 0.8782269 0.8806216 0.8863367 0.8873866 0.8879531 0.9470020 0.9495434 1.0055676 1.0207091 1.0551538 1.0627020 1.0813847 1.1083736 1.1522368 1.1770086 1.2146784 1.2271593 1.3025100 1.3573621 1.3874272 1.4079580 1.4368471 1.4529375 1.5083809 1.5150398 1.5840314 1.6088746 1.6392164 1.6863709 1.7465639 1.7713128 1.8238811 1.8395325 1.8416561 1.8970267 1.9142906 1.9315831 1.9332163 1.9430427 1.9850444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4079.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1208.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 494.519 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.962 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.37037 0.40741 0.08333 674 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477621 -3.3472932 -3.3433790 -3.3429166 -3.3372373 -3.3371386 -1.9683215 -1.9682791 -1.9680835 -1.9680649 -1.9678745 -1.9678437 -1.9677030 -1.9676950 -1.9667844 -1.9667734 -1.7167748 -1.7148260 -0.8171069 -0.8111289 -0.5530283 -0.5404112 -0.5360846 -0.5260074 -0.4015824 -0.3905573 -0.1813260 -0.1685119 0.2321791 0.2382083 0.2898904 0.2991618 0.3621810 0.3722855 0.3808268 0.3832026 0.3956137 0.4064221 0.4171397 0.4302369 0.4367573 0.4512900 0.4601021 0.4790563 0.4966521 0.5112996 0.5495904 0.5629837 0.5956275 0.6127751 0.8182517 0.8238849 0.8335451 0.8383979 0.8519062 0.8526038 0.8562348 0.8592416 0.8636469 0.8660531 0.8762339 0.8793126 0.8804636 0.8861756 0.8869784 0.8889333 0.9467834 0.9502506 1.0025132 1.0168457 1.0539068 1.0630883 1.0825406 1.1097252 1.1514211 1.1768025 1.2146480 1.2286321 1.2959109 1.3619167 1.3869707 1.4095296 1.4359145 1.4541563 1.5040699 1.5219778 1.5847219 1.6166252 1.6387136 1.6882646 1.7466658 1.7715331 1.8173265 1.8384331 1.8395060 1.8947775 1.9081265 1.9325591 1.9434600 1.9475521 1.9868640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 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 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) : 0.8 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)) : 3.400 288.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 426.540 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 6.6 K= 0.37037 0.40741 0.16667 675 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477622 -3.3472930 -3.3433791 -3.3429166 -3.3372375 -3.3371390 -1.9683180 -1.9682774 -1.9680750 -1.9680690 -1.9678682 -1.9678522 -1.9677012 -1.9676963 -1.9667825 -1.9667815 -1.7167746 -1.7148262 -0.8171069 -0.8111269 -0.5530931 -0.5403875 -0.5360901 -0.5259968 -0.4015478 -0.3905357 -0.1812084 -0.1685091 0.2288649 0.2380936 0.2917774 0.3005716 0.3609542 0.3698774 0.3822083 0.3854576 0.3953629 0.4066622 0.4195202 0.4297198 0.4369525 0.4509671 0.4593101 0.4797514 0.4965713 0.5113044 0.5497584 0.5610557 0.5955343 0.6123579 0.8185873 0.8286316 0.8346729 0.8391627 0.8515763 0.8525148 0.8566221 0.8597636 0.8636569 0.8666826 0.8746964 0.8802265 0.8805367 0.8863422 0.8867090 0.8912559 0.9462227 0.9520724 0.9936605 1.0071800 1.0509058 1.0631326 1.0853046 1.1132991 1.1503100 1.1760996 1.2129566 1.2328467 1.2848642 1.3651799 1.3859837 1.4139622 1.4311536 1.4640880 1.4957646 1.5389892 1.5877580 1.6341504 1.6376099 1.6938952 1.7472715 1.7720463 1.8056473 1.8294818 1.8323602 1.8903322 1.9096267 1.9298992 1.9490965 1.9643682 1.9952300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1610.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 492.285 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.4 K= 0.37037 0.40741 0.25000 676 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477622 -3.3472927 -3.3433794 -3.3429171 -3.3372376 -3.3371389 -1.9683172 -1.9682762 -1.9680739 -1.9680670 -1.9678661 -1.9678567 -1.9677087 -1.9676983 -1.9667882 -1.9667815 -1.7167744 -1.7148264 -0.8171069 -0.8111238 -0.5531797 -0.5403561 -0.5360972 -0.5259816 -0.4015010 -0.3905054 -0.1810459 -0.1685067 0.2249263 0.2379135 0.2918623 0.3045356 0.3591123 0.3683646 0.3820261 0.3889587 0.3951814 0.4069527 0.4226632 0.4290377 0.4372531 0.4504016 0.4584575 0.4804549 0.4964532 0.5113094 0.5499849 0.5584790 0.5954148 0.6117673 0.8206100 0.8320973 0.8361146 0.8412476 0.8513589 0.8524167 0.8571846 0.8605548 0.8638871 0.8681328 0.8732306 0.8806786 0.8816774 0.8858844 0.8864805 0.8953483 0.9454688 0.9543399 0.9802805 0.9952631 1.0473375 1.0599837 1.0907834 1.1180195 1.1500062 1.1747739 1.2075604 1.2392642 1.2775707 1.3618314 1.3843325 1.4173688 1.4230291 1.4819929 1.4940172 1.5596721 1.5926388 1.6347637 1.6553091 1.7029885 1.7488318 1.7723098 1.7948187 1.8145042 1.8220456 1.8865113 1.9164814 1.9259509 1.9525087 1.9713444 1.9862106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 991 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 1.3 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2162.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1315.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 450.575 Mflops Seclr4(Backtransform (CPU)) : 0.050 500.861 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.37037 0.40741 0.33333 677 MATRIX SIZE 991 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477619 -3.3472924 -3.3433792 -3.3429171 -3.3372376 -3.3371386 -1.9683150 -1.9682623 -1.9680678 -1.9680634 -1.9678627 -1.9678597 -1.9677069 -1.9676988 -1.9667882 -1.9667758 -1.7167742 -1.7148265 -0.8171063 -0.8111207 -0.5532653 -0.5403261 -0.5361031 -0.5259664 -0.4014542 -0.3904745 -0.1808816 -0.1685057 0.2214592 0.2377189 0.2909300 0.3091852 0.3572686 0.3675251 0.3818545 0.3913462 0.3955716 0.4071959 0.4253703 0.4287313 0.4376072 0.4496610 0.4578575 0.4808697 0.4963260 0.5113194 0.5502094 0.5559811 0.5953033 0.6111580 0.8236026 0.8333473 0.8371541 0.8447003 0.8512351 0.8521180 0.8582534 0.8615646 0.8641861 0.8695811 0.8721597 0.8820920 0.8832889 0.8857704 0.8867569 0.9014748 0.9447413 0.9553912 0.9660667 0.9831172 1.0442308 1.0543821 1.0992955 1.1224691 1.1491733 1.1727272 1.2003840 1.2467844 1.2744977 1.3559085 1.3822783 1.4114654 1.4218255 1.4816296 1.5199096 1.5783839 1.5979455 1.6306859 1.6741932 1.7154322 1.7513857 1.7714856 1.7869724 1.7967595 1.8131473 1.8876883 1.9041566 1.9285510 1.9537324 1.9685793 1.9800915 1.9948745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.930 1049.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 429.567 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.227 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.1 K= 0.37037 0.40741 0.41667 678 MATRIX SIZE 992 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477622 -3.3472926 -3.3433791 -3.3429171 -3.3372372 -3.3371382 -1.9683166 -1.9682655 -1.9680691 -1.9680603 -1.9678714 -1.9678558 -1.9677103 -1.9677005 -1.9667752 -1.9667628 -1.7167740 -1.7148266 -0.8171060 -0.8111193 -0.5533276 -0.5403050 -0.5361073 -0.5259550 -0.4014204 -0.3904523 -0.1807605 -0.1685060 0.2191430 0.2375684 0.2900751 0.3126219 0.3559695 0.3670698 0.3818091 0.3920606 0.3966837 0.4073410 0.4260945 0.4297301 0.4379194 0.4489856 0.4575767 0.4809683 0.4962263 0.5113313 0.5503776 0.5541999 0.5952269 0.6107000 0.8265210 0.8331660 0.8378753 0.8475659 0.8510088 0.8514959 0.8590882 0.8620946 0.8644194 0.8695913 0.8721486 0.8827888 0.8850004 0.8855452 0.8885461 0.9083532 0.9442233 0.9498687 0.9589116 0.9735588 1.0421832 1.0497040 1.1083304 1.1254831 1.1461145 1.1707600 1.1951934 1.2533732 1.2733283 1.3506403 1.3804856 1.4046879 1.4230647 1.4798407 1.5463495 1.5920142 1.6022320 1.6232737 1.6878940 1.7285993 1.7546241 1.7699047 1.7755957 1.7896307 1.8071907 1.8744820 1.8995599 1.9351926 1.9570032 1.9601192 1.9671627 1.9810729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3313.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 928.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 511.718 Mflops Seclr4(Backtransform (CPU)) : 0.070 362.830 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.8 K= 0.37037 0.40741 0.50000 679 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477619 -3.3472928 -3.3433800 -3.3429174 -3.3372371 -3.3371390 -1.9683199 -1.9682688 -1.9680862 -1.9680588 -1.9678699 -1.9678630 -1.9677209 -1.9677035 -1.9667913 -1.9667622 -1.7167741 -1.7148267 -0.8171064 -0.8111184 -0.5533512 -0.5402982 -0.5361087 -0.5259515 -0.4014077 -0.3904449 -0.1807156 -0.1685065 0.2183343 0.2375119 0.2897499 0.3138726 0.3555037 0.3669151 0.3818139 0.3921247 0.3972545 0.4073852 0.4260238 0.4304186 0.4380557 0.4487007 0.4575009 0.4809558 0.4961821 0.5113344 0.5504351 0.5535542 0.5951946 0.6105299 0.8280567 0.8322576 0.8381184 0.8487641 0.8505208 0.8509227 0.8589468 0.8620270 0.8645212 0.8690151 0.8723005 0.8830981 0.8851834 0.8853706 0.8904329 0.9118478 0.9445662 0.9447317 0.9567881 0.9703859 1.0414569 1.0479493 1.1128392 1.1265803 1.1435724 1.1700329 1.1934369 1.2561669 1.2728951 1.3484732 1.3797088 1.4022458 1.4235052 1.4792812 1.5578056 1.5990380 1.6045526 1.6161347 1.6930316 1.7345872 1.7579068 1.7644948 1.7721728 1.7904740 1.8045379 1.8606110 1.9109393 1.9355761 1.9416535 1.9617724 1.9655901 1.9811888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.100 316.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 400.452 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 6.5 K= 0.37037 0.44444 0.00000 680 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477327 -3.3474490 -3.3432288 -3.3429485 -3.3372166 -3.3371572 -1.9683010 -1.9682834 -1.9680940 -1.9680819 -1.9678799 -1.9678396 -1.9677182 -1.9677039 -1.9667711 -1.9667678 -1.7161799 -1.7149989 -0.8174081 -0.8138330 -0.5506861 -0.5426635 -0.5348884 -0.5283864 -0.3979756 -0.3913692 -0.1775550 -0.1697303 0.2315580 0.2344224 0.2907052 0.2972434 0.3677196 0.3763463 0.3786754 0.3822348 0.4021388 0.4119045 0.4174760 0.4263969 0.4382765 0.4470941 0.4616541 0.4732243 0.5000487 0.5106128 0.5453643 0.5537593 0.5977059 0.6079672 0.8206056 0.8211732 0.8342006 0.8375028 0.8525833 0.8535558 0.8559773 0.8580458 0.8642245 0.8652742 0.8785336 0.8798377 0.8815881 0.8858012 0.8865616 0.8882702 0.9420866 0.9445878 1.0108835 1.0213351 1.0544009 1.0615968 1.0884812 1.1102826 1.1475290 1.1721538 1.2149347 1.2265644 1.3177704 1.3575633 1.3952740 1.4146810 1.4589069 1.4827976 1.5036870 1.5234245 1.5833949 1.6122782 1.6183100 1.6712576 1.7281893 1.7344520 1.8298400 1.8300307 1.8579673 1.9056700 1.9206141 1.9329950 1.9353663 1.9474237 1.9931421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 90 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) : 0.5 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3637.436 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1853.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 774.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 623.698 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.37037 0.44444 0.08333 681 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477326 -3.3474488 -3.3432284 -3.3429488 -3.3372172 -3.3371575 -1.9683007 -1.9682832 -1.9680899 -1.9680766 -1.9678633 -1.9678449 -1.9677193 -1.9677015 -1.9667834 -1.9667717 -1.7161801 -1.7149991 -0.8174086 -0.8138326 -0.5507054 -0.5426667 -0.5348863 -0.5283830 -0.3979632 -0.3913591 -0.1775183 -0.1697185 0.2305023 0.2342169 0.2915565 0.2974498 0.3671675 0.3746568 0.3804640 0.3825956 0.4023115 0.4118938 0.4184269 0.4262278 0.4383158 0.4469176 0.4614873 0.4735040 0.5000041 0.5106031 0.5453230 0.5531710 0.5976481 0.6078313 0.8200271 0.8235213 0.8345880 0.8376562 0.8523957 0.8536195 0.8560646 0.8583067 0.8641083 0.8656015 0.8779860 0.8801301 0.8819012 0.8858916 0.8864503 0.8888814 0.9419387 0.9451327 1.0071987 1.0172555 1.0534318 1.0621342 1.0893956 1.1110940 1.1477092 1.1721252 1.2165309 1.2283452 1.3113365 1.3560756 1.3966549 1.4174028 1.4588214 1.4835440 1.5032983 1.5278937 1.5815449 1.6193733 1.6201169 1.6732450 1.7285002 1.7353405 1.8245594 1.8279294 1.8544752 1.9026802 1.9161260 1.9372097 1.9423494 1.9494482 1.9955814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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 4704.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1204.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.800 346.683 Mflops Seclr4(Backtransform (CPU)) : 0.060 413.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 4.8 K= 0.37037 0.44444 0.16667 682 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477327 -3.3474490 -3.3432285 -3.3429488 -3.3372177 -3.3371579 -1.9683007 -1.9682818 -1.9680855 -1.9680771 -1.9678703 -1.9678519 -1.9677169 -1.9676991 -1.9667841 -1.9667784 -1.7161800 -1.7149993 -0.8174078 -0.8138308 -0.5507585 -0.5426731 -0.5348781 -0.5283724 -0.3979290 -0.3913321 -0.1774176 -0.1696865 0.2278388 0.2336172 0.2929970 0.2987287 0.3656436 0.3727521 0.3814761 0.3848238 0.4027925 0.4119766 0.4208988 0.4257532 0.4384371 0.4463933 0.4611171 0.4741899 0.4998632 0.5105902 0.5451911 0.5515669 0.5974948 0.6074620 0.8209443 0.8271890 0.8358709 0.8384727 0.8518636 0.8534597 0.8568182 0.8590442 0.8641822 0.8660234 0.8769122 0.8804429 0.8824044 0.8860426 0.8862596 0.8907089 0.9415555 0.9464794 0.9974314 1.0065491 1.0505941 1.0614184 1.0926325 1.1144690 1.1484440 1.1715836 1.2198179 1.2334012 1.2984200 1.3496726 1.3979307 1.4234360 1.4555733 1.4895402 1.5062683 1.5374651 1.5806949 1.6247272 1.6347948 1.6796325 1.7297852 1.7379876 1.8138706 1.8197090 1.8447522 1.8974998 1.9144652 1.9345902 1.9485330 1.9634709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3303.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1548.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 446.409 Mflops Seclr4(Backtransform (CPU)) : 0.040 627.468 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.37037 0.44444 0.25000 683 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477328 -3.3474488 -3.3432285 -3.3429489 -3.3372178 -3.3371579 -1.9682991 -1.9682878 -1.9680822 -1.9680805 -1.9678658 -1.9678640 -1.9677148 -1.9677004 -1.9667865 -1.9667833 -1.7161799 -1.7149995 -0.8174067 -0.8138285 -0.5508294 -0.5426826 -0.5348670 -0.5283571 -0.3978822 -0.3912955 -0.1772789 -0.1696434 0.2245742 0.2327716 0.2934024 0.3017310 0.3636677 0.3712440 0.3818691 0.3877848 0.4034672 0.4122176 0.4238039 0.4254017 0.4386386 0.4455448 0.4608025 0.4749617 0.4996497 0.5105718 0.5449918 0.5493740 0.5972997 0.6069585 0.8231700 0.8303356 0.8374661 0.8403662 0.8515652 0.8528648 0.8580439 0.8602071 0.8645430 0.8670012 0.8757303 0.8808622 0.8833650 0.8855833 0.8867336 0.8941983 0.9411333 0.9480784 0.9835874 0.9926450 1.0465530 1.0571776 1.0993242 1.1208123 1.1491374 1.1699657 1.2217881 1.2409678 1.2866158 1.3398635 1.3974543 1.4246176 1.4512938 1.5019450 1.5127731 1.5498744 1.5842803 1.6300116 1.6521117 1.6908018 1.7323598 1.7422238 1.8022104 1.8069803 1.8328678 1.8917050 1.9165280 1.9225620 1.9579292 1.9748893 1.9957496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2345.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1047.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 401.662 Mflops Seclr4(Backtransform (CPU)) : 0.050 504.913 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 4.4 K= 0.37037 0.44444 0.33333 684 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477328 -3.3474484 -3.3432285 -3.3429489 -3.3372176 -3.3371578 -1.9682986 -1.9682804 -1.9680808 -1.9680685 -1.9678685 -1.9678637 -1.9677122 -1.9676988 -1.9667852 -1.9667819 -1.7161798 -1.7149995 -0.8174055 -0.8138260 -0.5508997 -0.5426921 -0.5348554 -0.5283418 -0.3978354 -0.3912576 -0.1771389 -0.1696010 0.2216239 0.2319179 0.2931869 0.3050925 0.3618574 0.3700331 0.3823665 0.3903010 0.4041966 0.4125483 0.4237521 0.4279333 0.4389006 0.4444600 0.4606918 0.4755414 0.4994107 0.5105568 0.5447672 0.5471845 0.5971155 0.6064572 0.8259664 0.8321893 0.8385060 0.8431769 0.8513033 0.8521572 0.8593552 0.8613780 0.8650319 0.8683562 0.8750512 0.8816297 0.8843858 0.8853109 0.8889196 0.8997373 0.9408321 0.9490332 0.9686570 0.9779695 1.0428148 1.0513875 1.1086930 1.1282097 1.1486317 1.1671019 1.2207650 1.2500613 1.2788476 1.3295814 1.3966013 1.4183350 1.4511711 1.5086648 1.5235787 1.5664785 1.5912115 1.6327386 1.6693421 1.7048754 1.7361312 1.7470513 1.7916804 1.7931908 1.8219421 1.8866499 1.9044804 1.9214483 1.9619224 1.9752449 1.9824527 1.9953226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 2.9 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4079.778 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 1041.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 464.601 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.071 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.3, HORB = 0.0, DIAG = 3.9 K= 0.37037 0.44444 0.41667 685 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477328 -3.3474485 -3.3432283 -3.3429489 -3.3372174 -3.3371570 -1.9682993 -1.9682775 -1.9680744 -1.9680631 -1.9678676 -1.9678598 -1.9677078 -1.9676978 -1.9667693 -1.9667657 -1.7161796 -1.7149996 -0.8174045 -0.8138239 -0.5509502 -0.5426993 -0.5348467 -0.5283299 -0.3978015 -0.3912305 -0.1770356 -0.1695707 0.2196198 0.2312908 0.2929209 0.3075322 0.3606275 0.3691960 0.3828283 0.3919367 0.4047966 0.4128484 0.4230231 0.4305235 0.4391694 0.4433945 0.4607505 0.4758315 0.4992175 0.5105482 0.5446054 0.5455689 0.5969896 0.6060895 0.8284412 0.8329326 0.8392158 0.8455731 0.8511182 0.8516154 0.8602503 0.8620636 0.8655039 0.8691811 0.8748816 0.8821470 0.8847541 0.8851225 0.8932966 0.9064862 0.9408502 0.9468691 0.9578221 0.9656066 1.0403131 1.0469778 1.1179907 1.1344886 1.1462361 1.1637928 1.2183219 1.2591171 1.2740040 1.3213433 1.3964638 1.4112644 1.4523697 1.5107531 1.5305616 1.5844440 1.6002531 1.6295962 1.6848538 1.7161404 1.7410890 1.7496171 1.7783054 1.7891281 1.8139910 1.8742590 1.8976410 1.9251645 1.9572952 1.9613387 1.9713594 1.9891501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2169.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 996.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 388.534 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.227 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.5 K= 0.37037 0.44444 0.50000 686 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477327 -3.3474483 -3.3432284 -3.3429486 -3.3372170 -3.3371576 -1.9682933 -1.9682802 -1.9680753 -1.9680595 -1.9678639 -1.9678608 -1.9677098 -1.9676963 -1.9667834 -1.9667636 -1.7161796 -1.7149996 -0.8174042 -0.8138232 -0.5509689 -0.5427023 -0.5348433 -0.5283256 -0.3977884 -0.3912207 -0.1769974 -0.1695595 0.2189141 0.2310612 0.2928149 0.3084124 0.3601945 0.3688930 0.3830180 0.3925021 0.4050350 0.4129761 0.4227062 0.4315491 0.4393079 0.4428918 0.4607993 0.4759024 0.4991415 0.5105469 0.5445820 0.5449377 0.5969414 0.6059577 0.8295938 0.8328047 0.8394277 0.8463895 0.8508819 0.8512101 0.8603702 0.8621579 0.8657781 0.8693418 0.8749027 0.8824854 0.8849324 0.8850700 0.8958368 0.9101937 0.9416068 0.9430882 0.9540901 0.9611190 1.0394609 1.0453627 1.1224683 1.1375687 1.1438659 1.1622269 1.2171205 1.2646013 1.2707655 1.3180531 1.3967421 1.4082004 1.4528804 1.5113077 1.5324765 1.5907046 1.6106921 1.6226796 1.6918120 1.7198522 1.7457376 1.7477005 1.7730628 1.7889684 1.8112382 1.8636795 1.9034430 1.9230634 1.9485135 1.9557705 1.9709450 1.9890730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 90 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 879.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 441.783 Mflops Seclr4(Backtransform (CPU)) : 0.060 415.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 4.3 K= 0.37037 0.48148 0.00000 687 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476703 -3.3475749 -3.3431064 -3.3430124 -3.3371966 -3.3371766 -1.9682986 -1.9682909 -1.9680951 -1.9680932 -1.9678557 -1.9678555 -1.9677234 -1.9677207 -1.9667746 -1.9667712 -1.7156788 -1.7152832 -0.8169888 -0.8157987 -0.5480645 -0.5453238 -0.5329959 -0.5307636 -0.3950805 -0.3928810 -0.1742823 -0.1716551 0.2309957 0.2319514 0.2929589 0.2951915 0.3723258 0.3762721 0.3784325 0.3803276 0.4097734 0.4155629 0.4170990 0.4217064 0.4403564 0.4433081 0.4641663 0.4681071 0.5044172 0.5083253 0.5442484 0.5469489 0.6004676 0.6038632 0.8211529 0.8214778 0.8352591 0.8363652 0.8531477 0.8537613 0.8562285 0.8571676 0.8645278 0.8649354 0.8793747 0.8798717 0.8842616 0.8855308 0.8860958 0.8869378 0.9395442 0.9404307 1.0166530 1.0203153 1.0556670 1.0586348 1.0960483 1.1041252 1.1534143 1.1631145 1.2190018 1.2234835 1.3327392 1.3466873 1.4067515 1.4142192 1.4757517 1.4894684 1.5116512 1.5257537 1.5940683 1.6055472 1.6233960 1.6473749 1.7105806 1.7111339 1.8245267 1.8247606 1.8918300 1.9147144 1.9160062 1.9266537 1.9370050 1.9433469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 1.0 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2077.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 987.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 392.135 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 4.6 K= 0.37037 0.48148 0.08333 688 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476703 -3.3475750 -3.3431065 -3.3430124 -3.3371971 -3.3371769 -1.9682981 -1.9682902 -1.9680950 -1.9680875 -1.9678619 -1.9678534 -1.9677241 -1.9677206 -1.9667745 -1.9667698 -1.7156789 -1.7152834 -0.8169888 -0.8157984 -0.5480794 -0.5453333 -0.5329925 -0.5307605 -0.3950688 -0.3928701 -0.1742526 -0.1716338 0.2302429 0.2314942 0.2935327 0.2955493 0.3715426 0.3747909 0.3798240 0.3811267 0.4101108 0.4156865 0.4176953 0.4216356 0.4403179 0.4431685 0.4641896 0.4682969 0.5043642 0.5082964 0.5440401 0.5465428 0.6003843 0.6037527 0.8215160 0.8227580 0.8355826 0.8365789 0.8530896 0.8536933 0.8565001 0.8572806 0.8645578 0.8650071 0.8790146 0.8798739 0.8843362 0.8857767 0.8861391 0.8875433 0.9395613 0.9407471 1.0124063 1.0159716 1.0554682 1.0590700 1.0966726 1.1046016 1.1540543 1.1635537 1.2210539 1.2255284 1.3270460 1.3424379 1.4081606 1.4161779 1.4778507 1.4925913 1.5109258 1.5271115 1.5924637 1.6080341 1.6290164 1.6503128 1.7116517 1.7119800 1.8208314 1.8217898 1.8858674 1.9051579 1.9190074 1.9287744 1.9426629 1.9488970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 3.0 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)) : 0.720 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 705.973 Mflops Seclr4(Backtransform (CPU)) : 0.210 119.524 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.4, HORB = 0.0, DIAG = 2.9 K= 0.37037 0.48148 0.16667 689 MATRIX SIZE 1002 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476704 -3.3475751 -3.3431061 -3.3430125 -3.3371975 -3.3371778 -1.9683008 -1.9682940 -1.9681005 -1.9680921 -1.9678642 -1.9678621 -1.9677233 -1.9677137 -1.9667883 -1.9667824 -1.7156791 -1.7152836 -0.8169872 -0.8157974 -0.5481197 -0.5453591 -0.5329817 -0.5307494 -0.3950366 -0.3928398 -0.1741714 -0.1715751 0.2282901 0.2302535 0.2947659 0.2967495 0.3697227 0.3726801 0.3815415 0.3832388 0.4109510 0.4159704 0.4193849 0.4214849 0.4402211 0.4427718 0.4642918 0.4687917 0.5042076 0.5082096 0.5434580 0.5454271 0.6001634 0.6034578 0.8231999 0.8253326 0.8367429 0.8376305 0.8524090 0.8532219 0.8573386 0.8581706 0.8646720 0.8652929 0.8784783 0.8797937 0.8843759 0.8852949 0.8868046 0.8890338 0.9397068 0.9415554 1.0016339 1.0048625 1.0532635 1.0575975 1.1001623 1.1080217 1.1551889 1.1639749 1.2264326 1.2311825 1.3142037 1.3316558 1.4094954 1.4190767 1.4809912 1.5000486 1.5142842 1.5313049 1.5915329 1.6135211 1.6411913 1.6595230 1.7140369 1.7158563 1.8114413 1.8133001 1.8743325 1.8959756 1.9161641 1.9241889 1.9556284 1.9628504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 90 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) : 1.4 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1243.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 362.736 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.682 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.7, HORB = 0.0, DIAG = 4.6 K= 0.37037 0.48148 0.25000 690 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476699 -3.3475748 -3.3431055 -3.3430118 -3.3371975 -3.3371774 -1.9682922 -1.9682836 -1.9680825 -1.9680814 -1.9678618 -1.9678586 -1.9677117 -1.9677113 -1.9667858 -1.9667838 -1.7156790 -1.7152835 -0.8169852 -0.8157946 -0.5481729 -0.5453928 -0.5329658 -0.5307332 -0.3949906 -0.3927967 -0.1740593 -0.1714951 0.2258071 0.2286029 0.2958597 0.2987538 0.3676667 0.3706716 0.3832366 0.3856885 0.4118510 0.4164787 0.4207142 0.4222750 0.4401087 0.4421716 0.4645373 0.4694373 0.5039754 0.5080848 0.5426351 0.5438742 0.5998792 0.6030661 0.8257680 0.8281918 0.8385372 0.8395129 0.8521139 0.8525923 0.8590443 0.8598067 0.8652869 0.8660804 0.8784061 0.8801356 0.8845547 0.8851361 0.8889587 0.8920865 0.9400005 0.9425554 0.9871388 0.9901966 1.0487931 1.0529199 1.1076788 1.1155430 1.1553818 1.1631680 1.2330552 1.2392689 1.3000082 1.3183227 1.4089804 1.4187981 1.4813871 1.5053332 1.5257296 1.5417370 1.5946077 1.6195941 1.6547926 1.6732642 1.7186632 1.7227597 1.7999054 1.8015901 1.8624275 1.8871672 1.9115270 1.9151292 1.9690073 1.9759502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 1.2 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3626.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1506.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.740 275.428 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.071 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.5, HORB = 0.0, DIAG = 5.5 K= 0.37037 0.48148 0.33333 691 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476698 -3.3475748 -3.3431052 -3.3430117 -3.3371975 -3.3371774 -1.9682908 -1.9682801 -1.9680760 -1.9680751 -1.9678664 -1.9678644 -1.9677087 -1.9677019 -1.9667853 -1.9667830 -1.7156789 -1.7152835 -0.8169835 -0.8157926 -0.5482261 -0.5454267 -0.5329503 -0.5307174 -0.3949455 -0.3927546 -0.1739468 -0.1714152 0.2234922 0.2270062 0.2966827 0.3008046 0.3658858 0.3689873 0.3848035 0.3878635 0.4124290 0.4172401 0.4204470 0.4246213 0.4400196 0.4414638 0.4648945 0.4700461 0.5037086 0.5079414 0.5417552 0.5422918 0.5996039 0.6026791 0.8283415 0.8304548 0.8399570 0.8415790 0.8515797 0.8519226 0.8604590 0.8611278 0.8659846 0.8671978 0.8780641 0.8803905 0.8846984 0.8849599 0.8929391 0.8968813 0.9402449 0.9432901 0.9714339 0.9744242 1.0442335 1.0475491 1.1174916 1.1249830 1.1537025 1.1606385 1.2387308 1.2484539 1.2876918 1.3052778 1.4076827 1.4156161 1.4807933 1.5065990 1.5370353 1.5573012 1.6025679 1.6252192 1.6685104 1.6862672 1.7260286 1.7312845 1.7884546 1.7892337 1.8508817 1.8759162 1.9045267 1.9104437 1.9782833 1.9807224 1.9834917 1.9906914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 90 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)) : 0.130 2487.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1672.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 706.957 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.851 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.37037 0.48148 0.41667 692 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3476698 -3.3475747 -3.3431051 -3.3430117 -3.3371971 -3.3371766 -1.9682901 -1.9682803 -1.9680662 -1.9680635 -1.9678661 -1.9678611 -1.9677046 -1.9676995 -1.9667703 -1.9667645 -1.7156788 -1.7152835 -0.8169820 -0.8157909 -0.5482640 -0.5454511 -0.5329386 -0.5307051 -0.3949123 -0.3927236 -0.1738641 -0.1713567 0.2218866 0.2258701 0.2972139 0.3022568 0.3646981 0.3678645 0.3859393 0.3893681 0.4126728 0.4180040 0.4200546 0.4264936 0.4399902 0.4408307 0.4652436 0.4704669 0.5034924 0.5078257 0.5409902 0.5412027 0.5994101 0.6024027 0.8302963 0.8319091 0.8411367 0.8432744 0.8513605 0.8513926 0.8613360 0.8617819 0.8667829 0.8680890 0.8779803 0.8806322 0.8848180 0.8849278 0.8985010 0.9031333 0.9404501 0.9429025 0.9585015 0.9608755 1.0411082 1.0437145 1.1268849 1.1340106 1.1500891 1.1569407 1.2421394 1.2574666 1.2786472 1.2949224 1.4069007 1.4119813 1.4804915 1.5063954 1.5435000 1.5693835 1.6141195 1.6283833 1.6815206 1.6941726 1.7338410 1.7376489 1.7787157 1.7814597 1.8420570 1.8640070 1.9001798 1.9090945 1.9597501 1.9621874 1.9835369 1.9907902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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 5423.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1205.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 611.074 Mflops Seclr4(Backtransform (CPU)) : 0.050 501.873 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.37037 0.48148 0.50000 693 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3476698 -3.3475749 -3.3431053 -3.3430116 -3.3371966 -3.3371773 -1.9682903 -1.9682838 -1.9680661 -1.9680655 -1.9678669 -1.9678643 -1.9677015 -1.9676987 -1.9667726 -1.9667615 -1.7156789 -1.7152835 -0.8169815 -0.8157902 -0.5482784 -0.5454599 -0.5329344 -0.5307012 -0.3949006 -0.3927133 -0.1738339 -0.1713355 0.2213153 0.2254608 0.2973977 0.3027746 0.3642791 0.3674673 0.3863534 0.3899053 0.4127298 0.4183652 0.4198439 0.4272025 0.4400071 0.4405426 0.4653886 0.4706139 0.5034044 0.5077818 0.5406009 0.5409017 0.5993380 0.6023028 0.8311415 0.8322246 0.8412750 0.8438134 0.8512291 0.8513469 0.8613441 0.8620147 0.8670900 0.8682584 0.8779605 0.8806214 0.8848061 0.8849088 0.9016397 0.9067323 0.9406736 0.9414953 0.9532935 0.9552752 1.0399989 1.0423555 1.1314559 1.1390917 1.1467500 1.1546181 1.2431643 1.2628194 1.2740241 1.2906736 1.4069029 1.4102150 1.4804205 1.5061986 1.5454632 1.5734233 1.6220863 1.6272378 1.6883688 1.6960455 1.7376330 1.7386720 1.7749275 1.7790923 1.8390499 1.8581587 1.9008732 1.9072159 1.9511002 1.9527191 1.9852030 1.9916588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 90 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) : 3.3 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)) : 0.780 1243.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 677.347 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.950 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.6, HORB = 0.0, DIAG = 2.8 K= 0.40741 0.40741 0.00000 694 MATRIX SIZE 990 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477947 -3.3474556 -3.3432245 -3.3428882 -3.3372222 -3.3371506 -1.9682999 -1.9682706 -1.9681055 -1.9680637 -1.9678778 -1.9678326 -1.9677144 -1.9677039 -1.9667614 -1.9667553 -1.7162048 -1.7147921 -0.8183256 -0.8140670 -0.5514033 -0.5399231 -0.5379230 -0.5282818 -0.3977227 -0.3898781 -0.1779040 -0.1685384 0.2304884 0.2341877 0.2893998 0.2977693 0.3671178 0.3768945 0.3823238 0.3837703 0.3998979 0.4106085 0.4199022 0.4284843 0.4377929 0.4499208 0.4579888 0.4747064 0.4976697 0.5120089 0.5416932 0.5523472 0.5942717 0.6070941 0.8212115 0.8226719 0.8327370 0.8377552 0.8530696 0.8536654 0.8566053 0.8582882 0.8640593 0.8656563 0.8787218 0.8795084 0.8815601 0.8867791 0.8869983 0.8886538 0.9419548 0.9461668 1.0104820 1.0216982 1.0511102 1.0638459 1.0878239 1.1207582 1.1386995 1.1818001 1.2033908 1.2242511 1.3203156 1.3775629 1.4130828 1.4382385 1.4447078 1.4510872 1.5160777 1.5174526 1.5651400 1.6119888 1.6161635 1.6895653 1.7372297 1.7557415 1.8281858 1.8331974 1.8398630 1.8840068 1.9277193 1.9316803 1.9319035 1.9414421 1.9738824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.2 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2303.242 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1325.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 477.709 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.951 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.40741 0.40741 0.08333 695 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477948 -3.3474553 -3.3432232 -3.3428879 -3.3372227 -3.3371516 -1.9683000 -1.9682628 -1.9680936 -1.9680741 -1.9678634 -1.9678350 -1.9677047 -1.9677008 -1.9667868 -1.9667676 -1.7162051 -1.7147922 -0.8183248 -0.8140664 -0.5514237 -0.5399141 -0.5379320 -0.5282798 -0.3977087 -0.3898667 -0.1778666 -0.1685298 0.2294410 0.2341583 0.2901434 0.2977439 0.3666297 0.3761408 0.3821202 0.3852277 0.3999465 0.4107793 0.4208922 0.4283096 0.4378543 0.4499237 0.4575205 0.4750014 0.4976596 0.5120116 0.5417605 0.5517243 0.5942554 0.6069765 0.8205184 0.8253086 0.8330226 0.8378778 0.8526447 0.8534880 0.8567923 0.8590890 0.8640192 0.8659375 0.8777998 0.8805411 0.8817791 0.8865047 0.8867886 0.8893749 0.9417391 0.9466422 1.0064282 1.0177405 1.0496039 1.0633810 1.0896375 1.1225840 1.1391075 1.1817535 1.2052629 1.2258175 1.3134245 1.3814302 1.4101203 1.4344407 1.4440045 1.4572581 1.5134599 1.5226841 1.5666325 1.6173636 1.6187282 1.6916889 1.7376144 1.7559639 1.8238680 1.8253571 1.8408087 1.8833139 1.9223403 1.9341979 1.9394126 1.9453462 1.9774283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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 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) : 0.9 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)) : 0.810 1227.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.110 216.915 Mflops Seclr4(Backtransform (CPU)) : 0.060 419.152 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 7.1 K= 0.40741 0.40741 0.16667 696 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477954 -3.3474552 -3.3432234 -3.3428885 -3.3372232 -3.3371519 -1.9683104 -1.9682738 -1.9680866 -1.9680847 -1.9678689 -1.9678522 -1.9677138 -1.9677087 -1.9667837 -1.9667830 -1.7162051 -1.7147925 -0.8183246 -0.8140644 -0.5514796 -0.5398863 -0.5379573 -0.5282722 -0.3976707 -0.3898378 -0.1777629 -0.1685060 0.2267699 0.2340754 0.2910826 0.2985962 0.3653168 0.3750310 0.3816060 0.3882076 0.4000735 0.4112546 0.4235951 0.4278017 0.4380407 0.4499485 0.4562950 0.4756862 0.4976094 0.5120064 0.5419254 0.5500201 0.5942116 0.6066430 0.8210713 0.8297454 0.8335801 0.8383276 0.8522761 0.8531291 0.8571588 0.8597284 0.8639876 0.8662700 0.8760210 0.8811445 0.8817113 0.8863787 0.8864281 0.8914094 0.9411217 0.9478272 0.9958752 1.0069247 1.0458475 1.0614341 1.0939957 1.1270425 1.1416186 1.1815995 1.2086737 1.2304865 1.2997061 1.3866057 1.4011110 1.4266912 1.4428326 1.4740411 1.5084324 1.5350278 1.5712369 1.6209441 1.6351917 1.6977924 1.7391450 1.7565142 1.8095860 1.8167064 1.8331313 1.8823251 1.9273571 1.9316413 1.9417263 1.9593224 1.9886680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 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 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) : 0.9 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)) : 0.870 1149.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 430.108 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.000 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 4.2 K= 0.40741 0.40741 0.25000 697 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477951 -3.3474553 -3.3432232 -3.3428887 -3.3372237 -3.3371519 -1.9683131 -1.9682695 -1.9680868 -1.9680855 -1.9678670 -1.9678629 -1.9677123 -1.9677076 -1.9667941 -1.9667849 -1.7162050 -1.7147926 -0.8183236 -0.8140613 -0.5515548 -0.5398488 -0.5379900 -0.5282617 -0.3976190 -0.3897965 -0.1776199 -0.1684745 0.2234802 0.2339624 0.2904554 0.3013687 0.3636450 0.3743278 0.3810031 0.3914053 0.4002229 0.4119210 0.4270640 0.4273140 0.4383526 0.4499863 0.4546896 0.4763505 0.4975419 0.5120098 0.5421495 0.5477231 0.5941591 0.6061834 0.8231144 0.8334321 0.8346289 0.8402720 0.8519357 0.8527034 0.8582327 0.8608951 0.8640058 0.8676945 0.8746120 0.8816834 0.8826799 0.8860779 0.8861575 0.8952438 0.9402967 0.9492587 0.9814438 0.9926177 1.0414724 1.0563383 1.1013405 1.1323119 1.1462181 1.1813353 1.2097603 1.2380974 1.2873151 1.3868642 1.3887121 1.4186286 1.4423965 1.4967316 1.5043908 1.5496483 1.5786843 1.6265992 1.6551909 1.7073227 1.7426325 1.7569318 1.7969027 1.8041508 1.8209554 1.8820755 1.9246741 1.9363343 1.9451487 1.9722497 1.9771896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.5 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 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) : 1.3 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1949.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.850 348.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 466.672 Mflops Seclr4(Backtransform (CPU)) : 0.050 507.962 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.6, HORB = 0.0, DIAG = 5.9 K= 0.40741 0.40741 0.33333 698 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477949 -3.3474551 -3.3432232 -3.3428893 -3.3372235 -3.3371515 -1.9683119 -1.9682673 -1.9680797 -1.9680768 -1.9678641 -1.9678615 -1.9677194 -1.9677072 -1.9667913 -1.9667806 -1.7162048 -1.7147927 -0.8183224 -0.8140582 -0.5516283 -0.5398110 -0.5380235 -0.5282505 -0.3975667 -0.3897554 -0.1774756 -0.1684440 0.2205046 0.2338494 0.2890658 0.3046381 0.3621300 0.3739562 0.3805009 0.3941833 0.4003478 0.4125885 0.4262633 0.4311291 0.4387679 0.4500247 0.4530792 0.4766965 0.4974753 0.5120134 0.5423808 0.5454563 0.5941052 0.6057191 0.8257952 0.8346436 0.8360000 0.8434207 0.8519342 0.8522722 0.8594367 0.8620330 0.8644190 0.8695572 0.8731240 0.8826132 0.8842494 0.8859715 0.8873655 0.9011510 0.9394836 0.9494435 0.9667501 0.9775736 1.0376742 1.0499332 1.1109906 1.1368034 1.1503795 1.1811244 1.2068778 1.2476566 1.2795799 1.3706024 1.3889815 1.4120758 1.4426637 1.5020496 1.5162510 1.5676048 1.5862625 1.6314717 1.6738888 1.7205218 1.7480396 1.7565111 1.7889361 1.7892774 1.8092644 1.8832016 1.9091183 1.9434315 1.9442141 1.9622387 1.9817228 1.9938979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2195.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1190.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 429.120 Mflops Seclr4(Backtransform (CPU)) : 0.200 126.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 4.2 K= 0.40741 0.40741 0.41667 699 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477951 -3.3474549 -3.3432233 -3.3428892 -3.3372224 -3.3371512 -1.9683102 -1.9682676 -1.9680792 -1.9680649 -1.9678665 -1.9678634 -1.9677222 -1.9677078 -1.9667701 -1.9667617 -1.7162046 -1.7147927 -0.8183211 -0.8140566 -0.5516819 -0.5397828 -0.5380484 -0.5282417 -0.3975285 -0.3897253 -0.1773693 -0.1684220 0.2184835 0.2337659 0.2879205 0.3070274 0.3611080 0.3737822 0.3801930 0.3960897 0.4004331 0.4130703 0.4256214 0.4339955 0.4392234 0.4500560 0.4518236 0.4767218 0.4974253 0.5120246 0.5425489 0.5438263 0.5940668 0.6053785 0.8283703 0.8344275 0.8370786 0.8462044 0.8517153 0.8518192 0.8602611 0.8626743 0.8649096 0.8709562 0.8721012 0.8830198 0.8848629 0.8857513 0.8915785 0.9081945 0.9388761 0.9451625 0.9573646 0.9654284 1.0351810 1.0451288 1.1200784 1.1396397 1.1521789 1.1809851 1.2023288 1.2566385 1.2761342 1.3569053 1.3888169 1.4078711 1.4431142 1.5009478 1.5263248 1.5895215 1.5922250 1.6296514 1.6871529 1.7361780 1.7539653 1.7550871 1.7754841 1.7866471 1.7998791 1.8761218 1.8959690 1.9439013 1.9494381 1.9612377 1.9678422 1.9784260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3066.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1425.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 741.427 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.128 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.40741 0.40741 0.50000 700 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3477957 -3.3474551 -3.3432232 -3.3428894 -3.3372234 -3.3371524 -1.9683105 -1.9682686 -1.9681034 -1.9680800 -1.9678829 -1.9678640 -1.9677193 -1.9677095 -1.9667945 -1.9667842 -1.7162047 -1.7147929 -0.8183211 -0.8140562 -0.5517029 -0.5397748 -0.5380576 -0.5282394 -0.3975149 -0.3897149 -0.1773304 -0.1684143 0.2177708 0.2337351 0.2874898 0.3078860 0.3607467 0.3737224 0.3800919 0.3967724 0.4004515 0.4132415 0.4253689 0.4350338 0.4394672 0.4500601 0.4513228 0.4766683 0.4974062 0.5120197 0.5426065 0.5432353 0.5940488 0.6052467 0.8296380 0.8336439 0.8372477 0.8471781 0.8509847 0.8512862 0.8603628 0.8625856 0.8647765 0.8712538 0.8715810 0.8829276 0.8848617 0.8852238 0.8943240 0.9119244 0.9386310 0.9413949 0.9530460 0.9618682 1.0342920 1.0433765 1.1241428 1.1405485 1.1522188 1.1808772 1.2001265 1.2605819 1.2752389 1.3512551 1.3887248 1.4063889 1.4432997 1.5006324 1.5290155 1.5923818 1.6076643 1.6216940 1.6918155 1.7443294 1.7542065 1.7573703 1.7692107 1.7875101 1.7950051 1.8633484 1.9021750 1.9357231 1.9529669 1.9615251 1.9654673 1.9739537 1.9929673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2015.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1007.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 385.020 Mflops Seclr4(Backtransform (CPU)) : 0.060 411.626 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 4.5 K= 0.40741 0.44444 0.00000 701 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477935 -3.3475884 -3.3430959 -3.3428924 -3.3372076 -3.3371639 -1.9682878 -1.9682704 -1.9681055 -1.9680759 -1.9678578 -1.9678323 -1.9677169 -1.9677115 -1.9667595 -1.9667539 -1.7157155 -1.7148594 -0.8189250 -0.8163764 -0.5492782 -0.5415934 -0.5372372 -0.5306713 -0.3946559 -0.3899641 -0.1748527 -0.1691582 0.2285856 0.2309056 0.2909065 0.2963116 0.3704951 0.3795781 0.3802995 0.3860953 0.4062956 0.4156932 0.4220308 0.4251397 0.4391029 0.4468913 0.4583657 0.4699676 0.5006029 0.5118726 0.5361449 0.5419697 0.5947552 0.6024979 0.8225224 0.8245922 0.8328820 0.8369042 0.8534494 0.8540744 0.8573961 0.8584684 0.8643069 0.8654328 0.8796826 0.8806190 0.8831427 0.8864360 0.8867755 0.8893550 0.9376524 0.9409457 1.0170113 1.0229952 1.0494608 1.0614922 1.0944868 1.1208702 1.1389949 1.1783383 1.2008653 1.2197806 1.3386701 1.3837438 1.4237183 1.4472304 1.4684078 1.4701927 1.5158175 1.5170463 1.5612773 1.6008257 1.6164088 1.6802796 1.7210692 1.7247654 1.8181676 1.8234187 1.8702791 1.8890452 1.9238292 1.9309754 1.9330979 1.9476601 1.9851845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 993 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2039.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 1075.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 461.318 Mflops Seclr4(Backtransform (CPU)) : 0.060 414.962 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.0 K= 0.40741 0.44444 0.08333 702 MATRIX SIZE 993 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477939 -3.3475880 -3.3430959 -3.3428924 -3.3372079 -3.3371654 -1.9682953 -1.9682694 -1.9680997 -1.9680874 -1.9678596 -1.9678437 -1.9677168 -1.9677100 -1.9667808 -1.9667687 -1.7157158 -1.7148596 -0.8189251 -0.8163757 -0.5492954 -0.5415962 -0.5372397 -0.5306708 -0.3946416 -0.3899515 -0.1748201 -0.1691421 0.2278225 0.2307970 0.2912803 0.2962230 0.3700521 0.3789650 0.3805640 0.3869584 0.4063817 0.4159267 0.4230253 0.4250142 0.4391414 0.4468269 0.4580494 0.4702283 0.5005732 0.5118676 0.5361499 0.5414902 0.5947293 0.6024129 0.8225433 0.8261751 0.8331040 0.8369709 0.8529387 0.8539961 0.8573857 0.8587982 0.8642479 0.8654547 0.8790706 0.8809770 0.8829913 0.8861765 0.8867345 0.8898531 0.9374456 0.9412308 1.0118490 1.0188893 1.0479557 1.0605879 1.0966972 1.1225256 1.1408027 1.1789463 1.2033462 1.2215115 1.3318241 1.3827891 1.4212574 1.4497816 1.4604633 1.4786460 1.5155436 1.5211222 1.5617678 1.6043633 1.6217111 1.6822833 1.7216693 1.7253813 1.8147762 1.8184790 1.8650275 1.8880460 1.9262795 1.9326911 1.9380633 1.9493142 1.9876708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 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 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) : 2.6 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2189.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 947.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 513.060 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.963 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.0, HORB = 0.0, DIAG = 3.8 K= 0.40741 0.44444 0.16667 703 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477938 -3.3475880 -3.3430959 -3.3428925 -3.3372082 -3.3371655 -1.9682951 -1.9682697 -1.9680990 -1.9680888 -1.9678617 -1.9678440 -1.9677179 -1.9677116 -1.9667845 -1.9667760 -1.7157158 -1.7148598 -0.8189239 -0.8163738 -0.5493415 -0.5416015 -0.5372443 -0.5306655 -0.3946015 -0.3899165 -0.1747292 -0.1690985 0.2258318 0.2304955 0.2916023 0.2966013 0.3689493 0.3779670 0.3809136 0.3889741 0.4065906 0.4166524 0.4244142 0.4259555 0.4392660 0.4466360 0.4572544 0.4708531 0.5004886 0.5118577 0.5361621 0.5401781 0.5946781 0.6021764 0.8235537 0.8294024 0.8342696 0.8377022 0.8527009 0.8536120 0.8581675 0.8595708 0.8644108 0.8659389 0.8778975 0.8813795 0.8831754 0.8861107 0.8869585 0.8916718 0.9369377 0.9419922 0.9997122 1.0070322 1.0440032 1.0571621 1.1024973 1.1280303 1.1453084 1.1797398 1.2096248 1.2268169 1.3168074 1.3763987 1.4159126 1.4496646 1.4552149 1.4910826 1.5188877 1.5284381 1.5651540 1.6134256 1.6351611 1.6883172 1.7237686 1.7273518 1.8057510 1.8077082 1.8527266 1.8868284 1.9308911 1.9349612 1.9445045 1.9586039 1.9945896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.9 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2222.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1315.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.560 292.398 Mflops Seclr4(Backtransform (CPU)) : 0.040 631.250 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 5.5 K= 0.40741 0.44444 0.25000 704 MATRIX SIZE 1000 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477940 -3.3475885 -3.3430951 -3.3428928 -3.3372091 -3.3371656 -1.9682923 -1.9682738 -1.9681010 -1.9680907 -1.9678695 -1.9678587 -1.9677147 -1.9677042 -1.9667857 -1.9667846 -1.7157158 -1.7148599 -0.8189219 -0.8163713 -0.5494030 -0.5416089 -0.5372502 -0.5306579 -0.3945473 -0.3898690 -0.1746045 -0.1690397 0.2232973 0.2300784 0.2908466 0.2981544 0.3676360 0.3770370 0.3813165 0.3913262 0.4067955 0.4177666 0.4238547 0.4296736 0.4394797 0.4462391 0.4563182 0.4714936 0.5003673 0.5118382 0.5361698 0.5383763 0.5946096 0.6018519 0.8255242 0.8322439 0.8359018 0.8392502 0.8523553 0.8530308 0.8594908 0.8609686 0.8645830 0.8669296 0.8766086 0.8816697 0.8837906 0.8858849 0.8877657 0.8949054 0.9362061 0.9427981 0.9840927 0.9910038 1.0390646 1.0509288 1.1114097 1.1360241 1.1501403 1.1798827 1.2167281 1.2356562 1.3005501 1.3635892 1.4097372 1.4398797 1.4594572 1.5002608 1.5236996 1.5435327 1.5722961 1.6241668 1.6521813 1.6981215 1.7269297 1.7318261 1.7936139 1.7956797 1.8389625 1.8857646 1.9268504 1.9335229 1.9546328 1.9729056 1.9818630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 2.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3003.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1524.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 406.575 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.681 Mflops TIME HAMILT (CPU) = 1.7, HNS = 2.4, HORB = 0.0, DIAG = 4.1 K= 0.40741 0.44444 0.33333 705 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477940 -3.3475881 -3.3430948 -3.3428931 -3.3372088 -3.3371653 -1.9682895 -1.9682736 -1.9680949 -1.9680773 -1.9678684 -1.9678614 -1.9677133 -1.9677005 -1.9667831 -1.9667826 -1.7157156 -1.7148600 -0.8189199 -0.8163686 -0.5494636 -0.5416162 -0.5372558 -0.5306497 -0.3944929 -0.3898210 -0.1744788 -0.1689809 0.2209374 0.2296571 0.2896319 0.3000163 0.3664846 0.3763174 0.3817426 0.3934444 0.4069415 0.4189736 0.4231566 0.4336597 0.4397795 0.4455389 0.4555638 0.4718946 0.5002401 0.5118183 0.5361347 0.5366004 0.5945421 0.6015298 0.8280242 0.8339010 0.8371725 0.8419254 0.8521971 0.8526096 0.8608278 0.8624141 0.8650809 0.8684672 0.8756622 0.8821688 0.8842747 0.8856171 0.8909776 0.9003777 0.9355170 0.9429442 0.9681831 0.9741038 1.0347096 1.0444036 1.1217720 1.1437859 1.1534819 1.1794887 1.2219144 1.2473265 1.2869207 1.3473179 1.4044092 1.4323243 1.4626012 1.5027424 1.5268363 1.5681868 1.5801575 1.6315478 1.6692673 1.7098679 1.7309538 1.7395650 1.7816064 1.7861052 1.8268593 1.8838605 1.9125222 1.9305455 1.9605145 1.9664715 1.9846758 1.9945368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 1.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3659.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1619.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 429.120 Mflops Seclr4(Backtransform (CPU)) : 0.050 505.928 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.40741 0.44444 0.41667 706 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477942 -3.3475881 -3.3430949 -3.3428930 -3.3372082 -3.3371646 -1.9682903 -1.9682745 -1.9680839 -1.9680667 -1.9678715 -1.9678621 -1.9677148 -1.9677007 -1.9667709 -1.9667602 -1.7157155 -1.7148600 -0.8189186 -0.8163663 -0.5495074 -0.5416217 -0.5372591 -0.5306434 -0.3944529 -0.3897859 -0.1743862 -0.1689383 0.2193019 0.2293463 0.2886709 0.3013679 0.3657201 0.3758714 0.3820777 0.3949106 0.4070290 0.4199250 0.4225578 0.4369251 0.4401582 0.4445304 0.4551404 0.4720090 0.5001391 0.5118077 0.5351888 0.5362073 0.5944938 0.6012943 0.8301619 0.8345028 0.8380101 0.8442116 0.8520987 0.8521592 0.8616146 0.8632749 0.8656177 0.8698321 0.8749479 0.8825165 0.8844609 0.8854674 0.8962813 0.9073028 0.9350023 0.9405828 0.9563609 0.9598008 1.0318239 1.0398255 1.1306635 1.1496275 1.1544722 1.1787760 1.2242144 1.2595121 1.2779979 1.3320215 1.4010432 1.4276885 1.4645630 1.5027694 1.5283921 1.5845245 1.5953605 1.6307630 1.6830844 1.7167180 1.7396663 1.7475501 1.7710574 1.7814316 1.8182032 1.8756567 1.8980734 1.9259414 1.9623297 1.9667088 1.9736804 1.9829908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 90 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) : 0.8 Wall Time for VxV (hns) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2366.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 1092.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.760 278.435 Mflops Seclr4(Backtransform (CPU)) : 0.060 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 5.9 K= 0.40741 0.44444 0.50000 707 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477941 -3.3475878 -3.3430951 -3.3428932 -3.3372079 -3.3371653 -1.9682889 -1.9682768 -1.9680862 -1.9680829 -1.9678694 -1.9678614 -1.9677196 -1.9677042 -1.9667819 -1.9667637 -1.7157156 -1.7148600 -0.8189183 -0.8163658 -0.5495243 -0.5416247 -0.5372609 -0.5306414 -0.3944382 -0.3897732 -0.1743522 -0.1689226 0.2187207 0.2292323 0.2883164 0.3018501 0.3654516 0.3757189 0.3822013 0.3954357 0.4070589 0.4203045 0.4222915 0.4382464 0.4405065 0.4438267 0.4550159 0.4720044 0.5000985 0.5118020 0.5347074 0.5361949 0.5944745 0.6012101 0.8311937 0.8343017 0.8381507 0.8450024 0.8515519 0.8520061 0.8617657 0.8630931 0.8658329 0.8701954 0.8746823 0.8825663 0.8844154 0.8853503 0.8995833 0.9112290 0.9348272 0.9378235 0.9507191 0.9552640 1.0308007 1.0381910 1.1343889 1.1530091 1.1531680 1.1784106 1.2246171 1.2660765 1.2744001 1.3249523 1.3998843 1.4261182 1.4652373 1.5025687 1.5288571 1.5865071 1.6118848 1.6236032 1.6887168 1.7174585 1.7462343 1.7509580 1.7665259 1.7804263 1.8150265 1.8660506 1.8981353 1.9207861 1.9644498 1.9663739 1.9700622 1.9786628 1.9939538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.7 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2310.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1448.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 607.386 Mflops Seclr4(Backtransform (CPU)) : 0.050 490.050 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 3.0 K= 0.40741 0.48148 0.00000 708 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477585 -3.3476898 -3.3429970 -3.3429287 -3.3371928 -3.3371782 -1.9682890 -1.9682794 -1.9680991 -1.9680913 -1.9678387 -1.9678353 -1.9677141 -1.9677120 -1.9667696 -1.9667668 -1.7153223 -1.7150356 -0.8188233 -0.8179751 -0.5468092 -0.5441762 -0.5353233 -0.5330661 -0.3923557 -0.3907948 -0.1723314 -0.1704203 0.2279869 0.2287737 0.2927525 0.2946174 0.3734239 0.3764419 0.3835826 0.3857734 0.4131534 0.4192742 0.4202590 0.4229567 0.4409484 0.4436211 0.4608614 0.4649944 0.5052748 0.5097457 0.5335452 0.5351611 0.5964038 0.5989794 0.8238144 0.8248056 0.8341391 0.8355032 0.8536174 0.8540417 0.8583458 0.8585168 0.8647421 0.8651542 0.8805346 0.8809505 0.8847809 0.8854478 0.8874084 0.8888423 0.9355612 0.9366559 1.0219999 1.0236186 1.0513624 1.0564624 1.1017906 1.1105187 1.1524606 1.1663540 1.2066926 1.2136951 1.3567121 1.3731392 1.4366401 1.4461513 1.4880543 1.4918470 1.5046065 1.5083106 1.5768200 1.5921277 1.6284283 1.6550846 1.7065435 1.7071821 1.8142299 1.8162779 1.8945753 1.9089274 1.9100821 1.9274083 1.9356912 1.9445550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 90 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) : 0.9 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)) : 1.040 952.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 350.496 Mflops Seclr4(Backtransform (CPU)) : 0.230 108.044 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 5.1 K= 0.40741 0.48148 0.08333 709 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477588 -3.3476897 -3.3429973 -3.3429289 -3.3371936 -3.3371792 -1.9682855 -1.9682808 -1.9681016 -1.9680911 -1.9678592 -1.9678448 -1.9677176 -1.9677144 -1.9667779 -1.9667745 -1.7153227 -1.7150359 -0.8188232 -0.8179746 -0.5468229 -0.5441856 -0.5353241 -0.5330661 -0.3923416 -0.3907815 -0.1723035 -0.1703981 0.2274889 0.2285022 0.2928591 0.2945693 0.3730758 0.3761240 0.3838575 0.3862839 0.4132262 0.4191755 0.4209364 0.4235295 0.4409263 0.4435366 0.4607955 0.4651424 0.5052223 0.5097105 0.5334346 0.5348736 0.5963632 0.5989216 0.8242453 0.8256998 0.8343220 0.8356755 0.8535292 0.8539462 0.8579565 0.8583382 0.8645796 0.8649220 0.8800934 0.8808558 0.8845748 0.8855825 0.8876982 0.8892340 0.9354606 0.9367633 1.0164118 1.0188225 1.0502220 1.0554353 1.1041229 1.1126515 1.1543955 1.1679147 1.2088548 1.2156287 1.3504886 1.3684991 1.4361322 1.4473441 1.4827897 1.4994741 1.5021676 1.5139183 1.5784156 1.5960766 1.6317672 1.6570462 1.7076862 1.7083178 1.8103017 1.8121038 1.8892537 1.8976056 1.9214402 1.9275759 1.9411582 1.9492483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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 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) : 2.1 Wall Time for VxV (hns) : 0.0 100 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 998.028 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 341.295 Mflops Seclr4(Backtransform (CPU)) : 0.040 620.010 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 5.1 K= 0.40741 0.48148 0.16667 710 MATRIX SIZE 996 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477585 -3.3476898 -3.3429969 -3.3429290 -3.3371941 -3.3371796 -1.9682804 -1.9682734 -1.9681064 -1.9680962 -1.9678603 -1.9678508 -1.9677141 -1.9677126 -1.9667823 -1.9667819 -1.7153227 -1.7150360 -0.8188216 -0.8179726 -0.5468576 -0.5442080 -0.5353228 -0.5330628 -0.3923015 -0.3907426 -0.1722263 -0.1703366 0.2261630 0.2277635 0.2929080 0.2946547 0.3722208 0.3753565 0.3846134 0.3875833 0.4133389 0.4191212 0.4222936 0.4254626 0.4408823 0.4432885 0.4606622 0.4655236 0.5050887 0.5096230 0.5331314 0.5340857 0.5962739 0.5987680 0.8258094 0.8278654 0.8355515 0.8367589 0.8530324 0.8533953 0.8590667 0.8594476 0.8648196 0.8653733 0.8795387 0.8807444 0.8845437 0.8854545 0.8885333 0.8906294 0.9352631 0.9370957 1.0034491 1.0060760 1.0461694 1.0513596 1.1108827 1.1194169 1.1585680 1.1707893 1.2152633 1.2215791 1.3357874 1.3561190 1.4335334 1.4470584 1.4774551 1.4970977 1.5162696 1.5267241 1.5823976 1.6052437 1.6409094 1.6633464 1.7109661 1.7126637 1.8009481 1.8021389 1.8767033 1.8899002 1.9267786 1.9285088 1.9529101 1.9604325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 90 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) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6626.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1911.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 757.342 Mflops Seclr4(Backtransform (CPU)) : 0.040 628.728 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.40741 0.48148 0.25000 711 MATRIX SIZE 998 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477587 -3.3476898 -3.3429969 -3.3429290 -3.3371943 -3.3371797 -1.9682813 -1.9682740 -1.9681076 -1.9681002 -1.9678643 -1.9678594 -1.9677129 -1.9677126 -1.9667844 -1.9667828 -1.7153227 -1.7150360 -0.8188196 -0.8179706 -0.5469050 -0.5442386 -0.5353214 -0.5330580 -0.3922474 -0.3906904 -0.1721206 -0.1702525 0.2244202 0.2267618 0.2925558 0.2951190 0.3712139 0.3744706 0.3856219 0.3892046 0.4133334 0.4189218 0.4240686 0.4284270 0.4408314 0.4428556 0.4605744 0.4659825 0.5048902 0.5094881 0.5326788 0.5330018 0.5961516 0.5985610 0.8279894 0.8303108 0.8371608 0.8383704 0.8526695 0.8529057 0.8604555 0.8608006 0.8652576 0.8660943 0.8787218 0.8804751 0.8845578 0.8852912 0.8907229 0.8934487 0.9349665 0.9374085 0.9869591 0.9893474 1.0405141 1.0450484 1.1207305 1.1291439 1.1621672 1.1726328 1.2248381 1.2313194 1.3180324 1.3394602 1.4285309 1.4422277 1.4758097 1.4926376 1.5354654 1.5446271 1.5875860 1.6142822 1.6535248 1.6733022 1.7171386 1.7205536 1.7889644 1.7901423 1.8639898 1.8826888 1.9244059 1.9274293 1.9649165 1.9717185 1.9939425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 997 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 2.8 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)) : 0.660 1501.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 514.151 Mflops Seclr4(Backtransform (CPU)) : 0.040 633.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 3.3 K= 0.40741 0.48148 0.33333 712 MATRIX SIZE 997 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477585 -3.3476896 -3.3429965 -3.3429290 -3.3371942 -3.3371796 -1.9682783 -1.9682701 -1.9680943 -1.9680871 -1.9678699 -1.9678660 -1.9677114 -1.9677055 -1.9667824 -1.9667817 -1.7153226 -1.7150359 -0.8188170 -0.8179678 -0.5469512 -0.5442687 -0.5353192 -0.5330527 -0.3921927 -0.3906381 -0.1720145 -0.1701684 0.2227464 0.2257711 0.2920405 0.2956767 0.3703385 0.3737203 0.3866235 0.3907372 0.4132255 0.4185828 0.4259434 0.4315953 0.4407994 0.4422275 0.4606017 0.4663700 0.5046702 0.5093367 0.5318158 0.5322840 0.5960320 0.5983555 0.8302365 0.8322843 0.8386961 0.8402847 0.8523854 0.8525333 0.8616823 0.8623131 0.8661376 0.8671870 0.8783510 0.8806759 0.8845767 0.8852207 0.8948970 0.8983777 0.9346251 0.9373802 0.9698839 0.9718130 1.0353908 1.0390627 1.1312412 1.1389857 1.1639092 1.1730271 1.2358878 1.2440782 1.3001973 1.3211774 1.4229151 1.4360609 1.4764671 1.4890944 1.5500826 1.5643763 1.5948233 1.6202215 1.6671460 1.6833182 1.7272184 1.7313545 1.7776464 1.7793591 1.8529645 1.8748541 1.9151025 1.9209290 1.9719668 1.9765478 1.9828190 1.9905189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3273.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1853.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 466.006 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.898 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 3.5 K= 0.40741 0.48148 0.41667 713 MATRIX SIZE 994 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3477584 -3.3476897 -3.3429962 -3.3429291 -3.3371937 -3.3371788 -1.9682778 -1.9682698 -1.9680795 -1.9680759 -1.9678674 -1.9678654 -1.9677146 -1.9676987 -1.9667683 -1.9667647 -1.7153225 -1.7150359 -0.8188152 -0.8179658 -0.5469844 -0.5442903 -0.5353175 -0.5330481 -0.3921528 -0.3905996 -0.1719365 -0.1701071 0.2215603 0.2250528 0.2916352 0.2960722 0.3697612 0.3732321 0.3873595 0.3918337 0.4131048 0.4182809 0.4273591 0.4341708 0.4408036 0.4414716 0.4607059 0.4666019 0.5044961 0.5092142 0.5309821 0.5319295 0.5959485 0.5982074 0.8319395 0.8334814 0.8398362 0.8420106 0.8522625 0.8523647 0.8625936 0.8631235 0.8667776 0.8684535 0.8779978 0.8807607 0.8847362 0.8851340 0.9010924 0.9049983 0.9340711 0.9362914 0.9560700 0.9569943 1.0319921 1.0350248 1.1396946 1.1466005 1.1639155 1.1723741 1.2468194 1.2584528 1.2842144 1.3036301 1.4187346 1.4315751 1.4775911 1.4867371 1.5580065 1.5779247 1.6053644 1.6217898 1.6788852 1.6893195 1.7389968 1.7417357 1.7695502 1.7727060 1.8449416 1.8659633 1.9026286 1.9107585 1.9687576 1.9742829 1.9790433 1.9834344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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 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) : 1.5 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2503.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1319.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 463.199 Mflops Seclr4(Backtransform (CPU)) : 0.330 76.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 4.0 K= 0.40741 0.48148 0.50000 714 MATRIX SIZE 992 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3477586 -3.3476894 -3.3429960 -3.3429289 -3.3371930 -3.3371787 -1.9682733 -1.9682695 -1.9680872 -1.9680622 -1.9678676 -1.9678636 -1.9677094 -1.9676981 -1.9667563 -1.9667546 -1.7153225 -1.7150358 -0.8188144 -0.8179650 -0.5469966 -0.5442980 -0.5353165 -0.5330467 -0.3921380 -0.3905853 -0.1719080 -0.1700845 0.2211343 0.2247913 0.2914851 0.2962106 0.3695588 0.3730642 0.3876325 0.3922305 0.4130606 0.4181581 0.4278845 0.4352513 0.4409047 0.4409538 0.4607650 0.4666710 0.5044292 0.5091674 0.5306726 0.5318020 0.5959192 0.5981559 0.8327858 0.8339416 0.8401511 0.8427000 0.8522001 0.8523379 0.8628845 0.8632693 0.8672078 0.8687952 0.8780967 0.8807796 0.8846473 0.8850408 0.9048098 0.9089163 0.9335371 0.9347594 0.9500195 0.9513796 1.0307986 1.0336194 1.1431117 1.1496667 1.1634094 1.1718914 1.2530980 1.2698437 1.2734341 1.2938034 1.4172325 1.4299897 1.4781291 1.4858386 1.5603856 1.5820305 1.6133068 1.6195544 1.6841311 1.6906466 1.7450511 1.7456561 1.7669531 1.7706409 1.8419258 1.8606726 1.8979508 1.9047453 1.9669666 1.9697211 1.9809520 1.9821922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 980 allocate HS 7.3 MB allocate Z 7.5 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) : 0.1 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 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) : 1.2 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3485.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1651.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 349.561 Mflops Seclr4(Backtransform (CPU)) : 0.040 606.252 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 4.3 K= 0.44444 0.44444 0.00000 715 MATRIX SIZE 980 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3478205 -3.3476960 -3.3429915 -3.3428683 -3.3371982 -3.3371716 -1.9682779 -1.9682670 -1.9681006 -1.9680731 -1.9678346 -1.9678301 -1.9677129 -1.9677083 -1.9667574 -1.9667521 -1.7153357 -1.7148169 -0.8198357 -0.8183092 -0.5473232 -0.5402887 -0.5394319 -0.5330811 -0.3921611 -0.3893584 -0.1725814 -0.1691213 0.2266360 0.2281223 0.2918280 0.2953704 0.3717936 0.3772249 0.3852242 0.3904118 0.4098870 0.4206807 0.4223192 0.4255261 0.4401599 0.4457386 0.4573667 0.4665526 0.5024546 0.5127237 0.5290110 0.5310132 0.5937827 0.5985129 0.8245444 0.8275732 0.8319122 0.8359160 0.8538434 0.8543292 0.8588479 0.8594228 0.8646119 0.8652494 0.8809888 0.8817247 0.8840976 0.8862418 0.8879525 0.8905207 0.9336945 0.9362124 1.0238643 1.0253156 1.0459984 1.0580148 1.1004534 1.1203942 1.1434174 1.1859685 1.1865277 1.2121233 1.3600101 1.4026255 1.4368408 1.4687710 1.4699258 1.4848866 1.5011383 1.5391292 1.5411517 1.5919393 1.6206637 1.6833793 1.6971921 1.7067009 1.8068153 1.8129694 1.8883215 1.8976636 1.9192922 1.9336622 1.9342003 1.9502940 1.9984426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 989 allocate HS 7.5 MB allocate Z 7.5 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) : 0.2 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 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)) : 0.090 3582.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1511.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 435.748 Mflops Seclr4(Backtransform (CPU)) : 0.050 493.951 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 3.7 K= 0.44444 0.44444 0.08333 716 MATRIX SIZE 989 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478206 -3.3476964 -3.3429919 -3.3428683 -3.3371989 -3.3371733 -1.9682789 -1.9682671 -1.9681040 -1.9680889 -1.9678571 -1.9678354 -1.9677144 -1.9677107 -1.9667789 -1.9667730 -1.7153360 -1.7148173 -0.8198355 -0.8183088 -0.5473384 -0.5402882 -0.5394417 -0.5330827 -0.3921459 -0.3893442 -0.1725521 -0.1691017 0.2261305 0.2280371 0.2918180 0.2950795 0.3716361 0.3772291 0.3851749 0.3908409 0.4098725 0.4211141 0.4221805 0.4265532 0.4401874 0.4457515 0.4570287 0.4667627 0.5024292 0.5127249 0.5290174 0.5306736 0.5937687 0.5984608 0.8248234 0.8285767 0.8322075 0.8359381 0.8533956 0.8541605 0.8586683 0.8591095 0.8644732 0.8650869 0.8802350 0.8820419 0.8837528 0.8858790 0.8879788 0.8909640 0.9334776 0.9363052 1.0169540 1.0215152 1.0441727 1.0561068 1.1037583 1.1235753 1.1457306 1.1858891 1.1904771 1.2138161 1.3530408 1.4025550 1.4262193 1.4669702 1.4739651 1.4891246 1.5041983 1.5406145 1.5437821 1.5964908 1.6243364 1.6855646 1.6974135 1.7076369 1.8028867 1.8083209 1.8872669 1.8880767 1.9307767 1.9374039 1.9377161 1.9490370 1.9995107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 996 allocate HS 7.6 MB allocate Z 7.6 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) : 0.2 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 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)) : 0.060 5489.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1317.397 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.480 294.062 Mflops Seclr4(Backtransform (CPU)) : 0.040 626.210 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.0, HORB = 0.0, DIAG = 5.3 K= 0.44444 0.44444 0.16667 717 MATRIX SIZE 996 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478209 -3.3476964 -3.3429919 -3.3428688 -3.3371997 -3.3371736 -1.9682792 -1.9682683 -1.9681135 -1.9681004 -1.9678615 -1.9678516 -1.9677192 -1.9677151 -1.9667825 -1.9667820 -1.7153360 -1.7148173 -0.8198342 -0.8183069 -0.5473765 -0.5402816 -0.5394683 -0.5330824 -0.3921031 -0.3893044 -0.1724699 -0.1690472 0.2247829 0.2278052 0.2913463 0.2947216 0.3712319 0.3772826 0.3850810 0.3919710 0.4098209 0.4217967 0.4223626 0.4293301 0.4402893 0.4458121 0.4561452 0.4672623 0.5023706 0.5127179 0.5290455 0.5297353 0.5937468 0.5983261 0.8260185 0.8311815 0.8330529 0.8367054 0.8530466 0.8535987 0.8592436 0.8599614 0.8644911 0.8655147 0.8793149 0.8820197 0.8833507 0.8857416 0.8886114 0.8924701 0.9328565 0.9365701 1.0030487 1.0083139 1.0396983 1.0509012 1.1117850 1.1319777 1.1513766 1.1857921 1.2003630 1.2192318 1.3369234 1.4006621 1.4045888 1.4603912 1.4812730 1.4919730 1.5196728 1.5439747 1.5515500 1.6077049 1.6344678 1.6924526 1.6979951 1.7111354 1.7935227 1.7970559 1.8718523 1.8881376 1.9419592 1.9462315 1.9465279 1.9512157 1.9935064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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)) : 0.110 3012.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.460 383.049 Mflops Seclr4(Backtransform (CPU)) : 0.070 359.273 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 4.4 K= 0.44444 0.44444 0.25000 718 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478209 -3.3476965 -3.3429916 -3.3428690 -3.3372000 -3.3371735 -1.9682808 -1.9682717 -1.9681072 -1.9681001 -1.9678618 -1.9678604 -1.9677157 -1.9677129 -1.9667855 -1.9667843 -1.7153360 -1.7148174 -0.8198320 -0.8183044 -0.5474275 -0.5402720 -0.5395034 -0.5330813 -0.3920447 -0.3892497 -0.1723568 -0.1689725 0.2230123 0.2274902 0.2899663 0.2949402 0.3707332 0.3774417 0.3850023 0.3934498 0.4097011 0.4212442 0.4241404 0.4331465 0.4404758 0.4458969 0.4549524 0.4677629 0.5022920 0.5127185 0.5284278 0.5290852 0.5937191 0.5981416 0.8279504 0.8339618 0.8342504 0.8381548 0.8527461 0.8531863 0.8607821 0.8616414 0.8647476 0.8665191 0.8781051 0.8823382 0.8832403 0.8856107 0.8904193 0.8956574 0.9319728 0.9368089 0.9860059 0.9905891 1.0343522 1.0438337 1.1223370 1.1418966 1.1576780 1.1856688 1.2127104 1.2290952 1.3177801 1.3794217 1.3971392 1.4522824 1.4866610 1.4917604 1.5447866 1.5473864 1.5615876 1.6203788 1.6486093 1.6985044 1.7038221 1.7186916 1.7816501 1.7843274 1.8579134 1.8884139 1.9360168 1.9462193 1.9544136 1.9743532 1.9745316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.2 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 1024.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.390 253.356 Mflops Seclr4(Backtransform (CPU)) : 0.060 431.827 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 6.6 K= 0.44444 0.44444 0.33333 719 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478217 -3.3476964 -3.3429923 -3.3428696 -3.3371998 -3.3371742 -1.9682884 -1.9682843 -1.9681179 -1.9681018 -1.9678750 -1.9678710 -1.9677274 -1.9677151 -1.9667923 -1.9667837 -1.7153361 -1.7148176 -0.8198298 -0.8183024 -0.5474786 -0.5402620 -0.5395402 -0.5330805 -0.3919870 -0.3891964 -0.1722437 -0.1688984 0.2213130 0.2271756 0.2883200 0.2953923 0.3702826 0.3776858 0.3849407 0.3948948 0.4095411 0.4206395 0.4259418 0.4371157 0.4407338 0.4459782 0.4536809 0.4680399 0.5022092 0.5127209 0.5270824 0.5291201 0.5936822 0.5979580 0.8298462 0.8353752 0.8355903 0.8401060 0.8524311 0.8526556 0.8617490 0.8630159 0.8651642 0.8676161 0.8768969 0.8823959 0.8831374 0.8850507 0.8942484 0.9008110 0.9310049 0.9365066 0.9688036 0.9721686 1.0296616 1.0372698 1.1330652 1.1501526 1.1625231 1.1855286 1.2252621 1.2432267 1.2987931 1.3538248 1.3936495 1.4447846 1.4903015 1.4911280 1.5499205 1.5700450 1.5726974 1.6288009 1.6634692 1.6981603 1.7196564 1.7304586 1.7699100 1.7737420 1.8469539 1.8872149 1.9206467 1.9328700 1.9615247 1.9677782 1.9926236 1.9951301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1000 allocate HS 7.6 MB allocate Z 7.6 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) : 0.3 number of local orbitals, nlo (hamilt) 90 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) : 0.7 Wall Time for VxV (hns) : 0.0 103 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)) : 1.550 860.215 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.44444 0.44444 0.41667 720 MATRIX SIZE 1000 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478214 -3.3476963 -3.3429912 -3.3428696 -3.3371996 -3.3371725 -1.9682873 -1.9682813 -1.9681028 -1.9680703 -1.9678713 -1.9678642 -1.9677248 -1.9677015 -1.9667829 -1.9667603 -1.7153359 -1.7148175 -0.8198278 -0.8182996 -0.5475137 -0.5402542 -0.5395654 -0.5330781 -0.3919437 -0.3891557 -0.1721602 -0.1688440 0.2201103 0.2269473 0.2870867 0.2957382 0.3699821 0.3779186 0.3849183 0.3959540 0.4094050 0.4201849 0.4272585 0.4402492 0.4409889 0.4460479 0.4525981 0.4680818 0.5021578 0.5127250 0.5260870 0.5291566 0.5936666 0.5978249 0.8316255 0.8360872 0.8367785 0.8421953 0.8525473 0.8526983 0.8628681 0.8641803 0.8657294 0.8693509 0.8763870 0.8828217 0.8833932 0.8850371 0.9002766 0.9076902 0.9303991 0.9347964 0.9555416 0.9563832 1.0265623 1.0329038 1.1412921 1.1553172 1.1653685 1.1855000 1.2366769 1.2592203 1.2825669 1.3310550 1.3913977 1.4396698 1.4906577 1.4924669 1.5514496 1.5755970 1.5983534 1.6285347 1.6760067 1.6961612 1.7377701 1.7430371 1.7609219 1.7673924 1.8398860 1.8804127 1.9007507 1.9204589 1.9691980 1.9692092 1.9798899 1.9879319 1.9980107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 90 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) : 0.0 103 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 3066.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 741.427 Mflops Seclr4(Backtransform (CPU)) : 0.050 519.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.44444 0.44444 0.50000 721 MATRIX SIZE 1004 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3478218 -3.3476971 -3.3429914 -3.3428695 -3.3371986 -3.3371730 -1.9682955 -1.9682845 -1.9680971 -1.9680714 -1.9678804 -1.9678693 -1.9677254 -1.9677059 -1.9667788 -1.9667526 -1.7153359 -1.7148174 -0.8198274 -0.8182991 -0.5475275 -0.5402516 -0.5395745 -0.5330777 -0.3919284 -0.3891415 -0.1721298 -0.1688245 0.2196773 0.2268637 0.2866321 0.2958599 0.3698747 0.3780129 0.3849114 0.3963401 0.4093472 0.4200087 0.4277395 0.4410961 0.4414811 0.4460688 0.4521289 0.4680555 0.5021328 0.5127360 0.5257157 0.5291655 0.5936544 0.5977768 0.8324733 0.8358929 0.8371743 0.8430005 0.8521326 0.8526591 0.8632490 0.8642341 0.8660181 0.8697763 0.8758827 0.8829190 0.8829990 0.8850885 0.9039856 0.9116952 0.9301020 0.9326730 0.9486128 0.9512839 1.0254718 1.0313546 1.1444505 1.1569955 1.1663298 1.1853913 1.2426283 1.2682558 1.2747584 1.3197984 1.3906102 1.4378697 1.4904562 1.4931993 1.5519479 1.5773871 1.6173446 1.6186424 1.6820703 1.6939294 1.7471623 1.7496303 1.7559711 1.7654240 1.8373676 1.8719973 1.8954142 1.9149789 1.9713619 1.9745718 1.9779675 1.9786563 1.9908014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 984 allocate HS 7.4 MB allocate Z 7.5 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) : 0.1 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) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 2.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7939.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1380.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 717.713 Mflops Seclr4(Backtransform (CPU)) : 0.040 611.212 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.1, HORB = 0.0, DIAG = 2.5 K= 0.44444 0.48148 0.00000 722 MATRIX SIZE 984 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478134 -3.3477718 -3.3429188 -3.3428772 -3.3371893 -3.3371801 -1.9682812 -1.9682780 -1.9681033 -1.9680781 -1.9678355 -1.9678317 -1.9677161 -1.9677101 -1.9667589 -1.9667551 -1.7150546 -1.7148808 -0.8200588 -0.8195505 -0.5449945 -0.5424666 -0.5378030 -0.5355055 -0.3904603 -0.3895284 -0.1708354 -0.1696749 0.2258778 0.2263872 0.2930499 0.2942815 0.3731268 0.3749467 0.3892964 0.3913800 0.4139981 0.4184561 0.4248811 0.4266348 0.4416652 0.4437073 0.4590952 0.4626565 0.5065319 0.5113673 0.5242432 0.5245520 0.5942167 0.5957986 0.8263932 0.8279804 0.8324578 0.8343106 0.8540200 0.8541694 0.8594075 0.8596216 0.8647423 0.8649161 0.8817162 0.8820662 0.8844515 0.8854429 0.8896809 0.8906824 0.9315203 0.9324362 1.0276347 1.0281117 1.0465756 1.0520232 1.1065604 1.1132610 1.1568614 1.1715676 1.1947657 1.2036404 1.3807303 1.3984931 1.4511684 1.4688193 1.4797034 1.4868083 1.5054137 1.5222862 1.5663563 1.5859574 1.6308436 1.6581744 1.6886188 1.6935686 1.8018076 1.8043918 1.8969282 1.9088471 1.9287154 1.9343122 1.9358686 1.9536161 1.9948939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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)) : 0.060 5390.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1366.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 593.455 Mflops Seclr4(Backtransform (CPU)) : 0.050 494.950 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.44444 0.48148 0.08333 723 MATRIX SIZE 990 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3478135 -3.3477718 -3.3429188 -3.3428772 -3.3371898 -3.3371815 -1.9682792 -1.9682758 -1.9680990 -1.9680946 -1.9678438 -1.9678353 -1.9677149 -1.9677132 -1.9667796 -1.9667734 -1.7150549 -1.7148812 -0.8200583 -0.8195501 -0.5450062 -0.5424746 -0.5378070 -0.5355080 -0.3904444 -0.3895128 -0.1708090 -0.1696514 0.2255827 0.2262374 0.2927915 0.2939289 0.3731460 0.3750131 0.3893404 0.3915671 0.4139367 0.4183506 0.4255225 0.4275139 0.4416659 0.4436977 0.4589671 0.4627465 0.5064970 0.5113431 0.5240742 0.5245148 0.5942017 0.5957733 0.8268399 0.8285726 0.8328449 0.8344979 0.8536415 0.8540160 0.8593772 0.8594919 0.8646390 0.8648543 0.8813334 0.8820944 0.8844794 0.8850974 0.8897288 0.8910494 0.9313807 0.9323885 1.0209915 1.0229249 1.0446601 1.0498589 1.1105502 1.1172845 1.1594575 1.1742025 1.1963919 1.2052936 1.3743008 1.3940646 1.4420497 1.4620284 1.4859845 1.4937894 1.5096594 1.5259088 1.5689216 1.5899448 1.6328121 1.6592827 1.6902448 1.6949999 1.7977024 1.8000593 1.8953623 1.9012344 1.9348936 1.9372323 1.9421414 1.9552807 1.9927962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 995 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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) : 0.8 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)) : 0.780 1262.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 515.072 Mflops Seclr4(Backtransform (CPU)) : 0.050 499.963 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.44444 0.48148 0.16667 724 MATRIX SIZE 995 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3478135 -3.3477720 -3.3429188 -3.3428777 -3.3371907 -3.3371819 -1.9682779 -1.9682733 -1.9681099 -1.9681030 -1.9678582 -1.9678501 -1.9677173 -1.9677152 -1.9667836 -1.9667834 -1.7150550 -1.7148812 -0.8200567 -0.8195482 -0.5450353 -0.5424935 -0.5378156 -0.5355121 -0.3904006 -0.3894699 -0.1707351 -0.1695868 0.2247833 0.2258289 0.2919427 0.2931305 0.3731998 0.3752129 0.3894772 0.3920844 0.4137560 0.4180559 0.4272973 0.4299010 0.4416831 0.4436801 0.4586460 0.4629690 0.5064016 0.5112688 0.5236087 0.5244082 0.5941730 0.5957052 0.8281982 0.8302346 0.8339655 0.8354812 0.8533191 0.8535274 0.8601640 0.8603268 0.8647155 0.8651239 0.8807014 0.8818561 0.8840659 0.8849773 0.8908536 0.8924000 0.9308704 0.9322483 1.0063791 1.0084816 1.0397396 1.0442710 1.1200491 1.1270492 1.1653777 1.1790731 1.2027107 1.2109073 1.3584728 1.3808855 1.4275039 1.4500995 1.4946828 1.4997829 1.5257261 1.5364907 1.5749811 1.5995768 1.6386766 1.6625116 1.6957007 1.7000182 1.7875514 1.7892513 1.8882013 1.8930263 1.9413690 1.9431287 1.9550557 1.9610923 1.9875195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 999 allocate HS 7.6 MB allocate Z 7.6 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) : 0.0 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 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) : 1.0 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3692.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 2167.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 868.848 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.44444 0.48148 0.25000 725 MATRIX SIZE 999 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3478136 -3.3477720 -3.3429188 -3.3428778 -3.3371910 -3.3371821 -1.9682775 -1.9682737 -1.9681095 -1.9681082 -1.9678660 -1.9678627 -1.9677179 -1.9677170 -1.9667868 -1.9667853 -1.7150550 -1.7148813 -0.8200544 -0.8195458 -0.5450749 -0.5425189 -0.5378267 -0.5355170 -0.3903410 -0.3894114 -0.1706338 -0.1694980 0.2237074 0.2252718 0.2905553 0.2923161 0.3732771 0.3755192 0.3896919 0.3928164 0.4134792 0.4176286 0.4297469 0.4331728 0.4417186 0.4436038 0.4582453 0.4632021 0.5062651 0.5111610 0.5229598 0.5242591 0.5941335 0.5956158 0.8300630 0.8321561 0.8355631 0.8369755 0.8529634 0.8531529 0.8615609 0.8618087 0.8650955 0.8657301 0.8799671 0.8815385 0.8839332 0.8848396 0.8932720 0.8952567 0.9301233 0.9319645 0.9882634 0.9899541 1.0338171 1.0374777 1.1314398 1.1382489 1.1710245 1.1820032 1.2150199 1.2217715 1.3381428 1.3607978 1.4154120 1.4383985 1.4993694 1.5032766 1.5478018 1.5510943 1.5813784 1.6097287 1.6476860 1.6670171 1.7059186 1.7099172 1.7752165 1.7764351 1.8774166 1.8887871 1.9396610 1.9431006 1.9640465 1.9690156 1.9870627 1.9997082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 90 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) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5639.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1318.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 606.921 Mflops Seclr4(Backtransform (CPU)) : 0.060 429.261 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.44444 0.48148 0.33333 726 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3478140 -3.3477719 -3.3429191 -3.3428781 -3.3371908 -3.3371824 -1.9682829 -1.9682807 -1.9681127 -1.9681047 -1.9678711 -1.9678671 -1.9677228 -1.9677173 -1.9667894 -1.9667849 -1.7150550 -1.7148813 -0.8200519 -0.8195434 -0.5451141 -0.5425441 -0.5378375 -0.5355217 -0.3902814 -0.3893535 -0.1705323 -0.1694094 0.2226486 0.2247163 0.2891070 0.2916130 0.3733558 0.3758558 0.3899338 0.3935772 0.4131761 0.4171675 0.4322076 0.4365542 0.4417744 0.4433913 0.4578815 0.4633439 0.5061194 0.5110381 0.5222945 0.5241030 0.5940913 0.5955255 0.8318535 0.8338051 0.8370243 0.8386091 0.8526894 0.8528615 0.8627630 0.8633354 0.8657800 0.8668076 0.8791282 0.8811554 0.8837132 0.8845071 0.8977033 0.9001043 0.9293267 0.9314327 0.9699083 0.9710770 1.0286177 1.0315103 1.1419364 1.1478703 1.1745258 1.1831135 1.2313827 1.2378125 1.3159694 1.3371020 1.4070170 1.4289374 1.5012382 1.5061223 1.5640029 1.5690025 1.5876304 1.6162890 1.6577484 1.6710443 1.7214657 1.7247077 1.7639430 1.7652461 1.8686337 1.8841506 1.9250758 1.9287009 1.9705520 1.9720597 1.9916443 1.9945763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.0 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 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) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5639.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1318.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 670.017 Mflops Seclr4(Backtransform (CPU)) : 0.050 515.113 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.9 K= 0.44444 0.48148 0.41667 727 MATRIX SIZE 1005 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3478141 -3.3477720 -3.3429189 -3.3428784 -3.3371907 -3.3371816 -1.9682845 -1.9682793 -1.9681065 -1.9680935 -1.9678792 -1.9678678 -1.9677277 -1.9677173 -1.9667840 -1.9667726 -1.7150549 -1.7148812 -0.8200500 -0.8195413 -0.5451418 -0.5425623 -0.5378453 -0.5355246 -0.3902378 -0.3893102 -0.1704581 -0.1693445 0.2218833 0.2243105 0.2880526 0.2911226 0.3734145 0.3761185 0.3901325 0.3941598 0.4129361 0.4168186 0.4340151 0.4393159 0.4418484 0.4429261 0.4576450 0.4633766 0.5060110 0.5109364 0.5218039 0.5239887 0.5940656 0.5954590 0.8332471 0.8347536 0.8381038 0.8401394 0.8526235 0.8527248 0.8637430 0.8643575 0.8663756 0.8679228 0.8786699 0.8810763 0.8836357 0.8843454 0.9040141 0.9067304 0.9285726 0.9303202 0.9549890 0.9551060 1.0251788 1.0276079 1.1493346 1.1542228 1.1761751 1.1834651 1.2500839 1.2570191 1.2934938 1.3131746 1.4021306 1.4228800 1.5020475 1.5079007 1.5737120 1.5788038 1.5981304 1.6175089 1.6663175 1.6729422 1.7389685 1.7403600 1.7559796 1.7578913 1.8625301 1.8779924 1.9041679 1.9103904 1.9747287 1.9768404 1.9843907 1.9908377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 3.1 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1327.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 451.544 Mflops Seclr4(Backtransform (CPU)) : 0.050 503.898 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.5, HORB = 0.0, DIAG = 3.8 K= 0.44444 0.48148 0.50000 728 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478136 -3.3477719 -3.3429186 -3.3428779 -3.3371888 -3.3371805 -1.9682793 -1.9682763 -1.9680726 -1.9680710 -1.9678655 -1.9678633 -1.9677253 -1.9677134 -1.9667516 -1.9667446 -1.7150547 -1.7148810 -0.8200487 -0.8195401 -0.5451505 -0.5425675 -0.5378463 -0.5355246 -0.3902208 -0.3892941 -0.1704305 -0.1693208 0.2216055 0.2241629 0.2876715 0.2909470 0.3734380 0.3762179 0.3902204 0.3943818 0.4128609 0.4166892 0.4346841 0.4406279 0.4419754 0.4423661 0.4575735 0.4633744 0.5059743 0.5109060 0.5216273 0.5239507 0.5940591 0.5954419 0.8340440 0.8353459 0.8387529 0.8409646 0.8528991 0.8530877 0.8644586 0.8649055 0.8670477 0.8685453 0.8786705 0.8812626 0.8838811 0.8846380 0.9081339 0.9108155 0.9281825 0.9291332 0.9480611 0.9489366 1.0240236 1.0262776 1.1520346 1.1564320 1.1767029 1.1835631 1.2667732 1.2727495 1.2732475 1.2981629 1.4005482 1.4208312 1.5023110 1.5085259 1.5784167 1.5792104 1.6062799 1.6151991 1.6711939 1.6719840 1.7477691 1.7479130 1.7529403 1.7558197 1.8603958 1.8728993 1.8953520 1.9027061 1.9778766 1.9782349 1.9816707 1.9882767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 982 allocate HS 7.4 MB allocate Z 7.5 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 90 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) : 0.9 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 2104.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 1018.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 478.266 Mflops Seclr4(Backtransform (CPU)) : 0.070 351.289 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.48148 0.48148 0.00000 729 MATRIX SIZE 982 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3478343 -3.3478203 -3.3428722 -3.3428585 -3.3371856 -3.3371827 -1.9682871 -1.9682860 -1.9680830 -1.9680828 -1.9678332 -1.9678330 -1.9677092 -1.9677090 -1.9667479 -1.9667477 -1.7148882 -1.7148300 -0.8206131 -0.8204439 -0.5427849 -0.5404762 -0.5402041 -0.5379726 -0.3893675 -0.3890576 -0.1698713 -0.1694820 0.2248627 0.2250384 0.2935185 0.2939483 0.3731088 0.3737218 0.3933561 0.3942879 0.4146354 0.4163497 0.4281993 0.4288165 0.4425236 0.4433276 0.4592533 0.4607481 0.5092891 0.5131047 0.5160912 0.5181842 0.5935002 0.5940306 0.8286594 0.8305972 0.8306437 0.8326803 0.8542914 0.8544104 0.8601932 0.8603188 0.8647091 0.8647988 0.8825734 0.8828281 0.8843410 0.8846770 0.8913929 0.8918168 0.9290320 0.9293716 1.0318615 1.0331365 1.0432255 1.0463466 1.1102378 1.1126813 1.1656210 1.1738116 1.1880805 1.1940480 1.4031465 1.4149090 1.4464054 1.4607437 1.4832448 1.4833075 1.5201158 1.5277558 1.5758977 1.5878661 1.6293206 1.6440284 1.6781912 1.6813793 1.7946394 1.7957537 1.9039551 1.9092474 1.9346031 1.9350527 1.9582832 1.9663796 1.9874222 1.9913277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 990 allocate HS 7.5 MB allocate Z 7.6 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) : 0.2 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 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) : 2.6 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2310.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 1010.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 499.510 Mflops Seclr4(Backtransform (CPU)) : 0.060 416.542 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.1, HORB = 0.0, DIAG = 3.8 K= 0.48148 0.48148 0.08333 730 MATRIX SIZE 990 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478344 -3.3478202 -3.3428724 -3.3428583 -3.3371869 -3.3371840 -1.9682860 -1.9682770 -1.9681021 -1.9680968 -1.9678367 -1.9678362 -1.9677158 -1.9677098 -1.9667823 -1.9667784 -1.7148885 -1.7148303 -0.8206126 -0.8204434 -0.5427947 -0.5404798 -0.5402141 -0.5379778 -0.3893504 -0.3890411 -0.1698459 -0.1694577 0.2247000 0.2249258 0.2930474 0.2934462 0.3732942 0.3739201 0.3933552 0.3943302 0.4145453 0.4162460 0.4289484 0.4296650 0.4425401 0.4433532 0.4591555 0.4607505 0.5092651 0.5131059 0.5159999 0.5181635 0.5934932 0.5940224 0.8290429 0.8309632 0.8311396 0.8329000 0.8538221 0.8538540 0.8600207 0.8602017 0.8646772 0.8647211 0.8824294 0.8828663 0.8839481 0.8844105 0.8913870 0.8918695 0.9288811 0.9292095 1.0251968 1.0264875 1.0412480 1.0438816 1.1152749 1.1177961 1.1689013 1.1782210 1.1880608 1.1951133 1.3975066 1.4128429 1.4311595 1.4475987 1.4949880 1.4962668 1.5237823 1.5314864 1.5779303 1.5907188 1.6300064 1.6443391 1.6804505 1.6833805 1.7904320 1.7914533 1.9024195 1.9058223 1.9388873 1.9391069 1.9638632 1.9665290 1.9830570 1.9945613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2338.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 1091.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 402.916 Mflops Seclr4(Backtransform (CPU)) : 0.050 498.958 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 4.4 K= 0.48148 0.48148 0.16667 731 MATRIX SIZE 994 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478341 -3.3478205 -3.3428726 -3.3428583 -3.3371874 -3.3371844 -1.9682786 -1.9682759 -1.9681117 -1.9680966 -1.9678556 -1.9678466 -1.9677192 -1.9677095 -1.9667846 -1.9667836 -1.7148886 -1.7148304 -0.8206108 -0.8204415 -0.5428171 -0.5404839 -0.5402404 -0.5379881 -0.3893050 -0.3889955 -0.1697747 -0.1693896 0.2242563 0.2246195 0.2917314 0.2921500 0.3737983 0.3744719 0.3933531 0.3944535 0.4142922 0.4159621 0.4310030 0.4319610 0.4426047 0.4434525 0.4589047 0.4607537 0.5091937 0.5131035 0.5157509 0.5181032 0.5934854 0.5939998 0.8302832 0.8320572 0.8324678 0.8340549 0.8535451 0.8535983 0.8607089 0.8612682 0.8647014 0.8649036 0.8819728 0.8829746 0.8833694 0.8842518 0.8927244 0.8933476 0.9282329 0.9287434 1.0093649 1.0103418 1.0364019 1.0383448 1.1264379 1.1291407 1.1762528 1.1879634 1.1902974 1.1998393 1.3819566 1.4040686 1.4076408 1.4303734 1.5115908 1.5121687 1.5350908 1.5411817 1.5836469 1.5983995 1.6320996 1.6452505 1.6878593 1.6901762 1.7798678 1.7806580 1.8982368 1.8987259 1.9489284 1.9495653 1.9640162 1.9740116 1.9776500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1004 allocate HS 7.7 MB allocate Z 7.7 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 101 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.960 341.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 405.224 Mflops Seclr4(Backtransform (CPU)) : 0.040 636.310 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 6.4 K= 0.48148 0.48148 0.25000 732 MATRIX SIZE 1004 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478344 -3.3478205 -3.3428728 -3.3428595 -3.3371880 -3.3371849 -1.9682787 -1.9682778 -1.9681149 -1.9681125 -1.9678674 -1.9678635 -1.9677272 -1.9677202 -1.9667898 -1.9667885 -1.7148886 -1.7148304 -0.8206084 -0.8204389 -0.5428474 -0.5404887 -0.5402783 -0.5380020 -0.3892430 -0.3889341 -0.1696774 -0.1692963 0.2236526 0.2242035 0.2898963 0.2905227 0.3744824 0.3752468 0.3933482 0.3946359 0.4139337 0.4155550 0.4338140 0.4350663 0.4426869 0.4435875 0.4585450 0.4607084 0.5090970 0.5130905 0.5153956 0.5180235 0.5934712 0.5939689 0.8318826 0.8333535 0.8343335 0.8354752 0.8530476 0.8531762 0.8619596 0.8623828 0.8650084 0.8653047 0.8813354 0.8826359 0.8827309 0.8838438 0.8954327 0.8961822 0.9272842 0.9279754 0.9899328 0.9906104 1.0305635 1.0320111 1.1385120 1.1410978 1.1817607 1.1878833 1.2077484 1.2121110 1.3594733 1.3745259 1.4014575 1.4170711 1.5216685 1.5242202 1.5516947 1.5531258 1.5913637 1.6081016 1.6355594 1.6467012 1.7009797 1.7026232 1.7672639 1.7677963 1.8904040 1.8942511 1.9512624 1.9545529 1.9611369 1.9659514 1.9944164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 90 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 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1575.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 629.304 Mflops Seclr4(Backtransform (CPU)) : 0.060 423.360 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.48148 0.48148 0.33333 733 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478347 -3.3478208 -3.3428728 -3.3428595 -3.3371882 -3.3371851 -1.9682802 -1.9682791 -1.9681266 -1.9681136 -1.9678759 -1.9678744 -1.9677322 -1.9677205 -1.9667899 -1.9667883 -1.7148886 -1.7148304 -0.8206060 -0.8204366 -0.5428779 -0.5404935 -0.5403155 -0.5380156 -0.3891813 -0.3888727 -0.1695800 -0.1692031 0.2230527 0.2237904 0.2880852 0.2889811 0.3751629 0.3760444 0.3933463 0.3948394 0.4135637 0.4151341 0.4366440 0.4381684 0.4427582 0.4437227 0.4581469 0.4605940 0.5090008 0.5130927 0.5150299 0.5179479 0.5934597 0.5939412 0.8334890 0.8348165 0.8359090 0.8371196 0.8528497 0.8529254 0.8635569 0.8642121 0.8654242 0.8659521 0.8805665 0.8820521 0.8825550 0.8835317 0.9001415 0.9010497 0.9262891 0.9271345 0.9705666 0.9710043 1.0254080 1.0265239 1.1486388 1.1508148 1.1840021 1.1877751 1.2288212 1.2316051 1.3334833 1.3446886 1.3961333 1.4079633 1.5268860 1.5324374 1.5621178 1.5691060 1.5983534 1.6167309 1.6397004 1.6487009 1.7193689 1.7205281 1.7561650 1.7565837 1.8841208 1.8901482 1.9308124 1.9319909 1.9707206 1.9724492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1005 allocate HS 7.7 MB allocate Z 7.7 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) : 0.3 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 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) : 0.9 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 2114.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1194.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 657.007 Mflops Seclr4(Backtransform (CPU)) : 0.060 429.261 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.48148 0.48148 0.41667 734 MATRIX SIZE 1005 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3478342 -3.3478207 -3.3428730 -3.3428594 -3.3371878 -3.3371845 -1.9682781 -1.9682686 -1.9681118 -1.9681073 -1.9678772 -1.9678721 -1.9677314 -1.9677300 -1.9667831 -1.9667802 -1.7148885 -1.7148303 -0.8206038 -0.8204342 -0.5428996 -0.5404960 -0.5403415 -0.5380251 -0.3891349 -0.3888267 -0.1695084 -0.1691348 0.2226156 0.2234900 0.2867905 0.2878925 0.3756584 0.3766436 0.3933504 0.3950037 0.4132900 0.4148213 0.4387685 0.4404551 0.4427893 0.4438230 0.4578236 0.4604538 0.5089287 0.5130972 0.5147582 0.5178934 0.5934553 0.5939215 0.8347278 0.8361655 0.8368567 0.8383733 0.8528505 0.8529517 0.8648088 0.8654584 0.8660371 0.8669354 0.8801480 0.8814612 0.8828379 0.8836184 0.9065414 0.9075389 0.9256226 0.9263149 0.9545367 0.9546491 1.0219916 1.0229223 1.1552604 1.1570037 1.1848615 1.1877505 1.2523094 1.2546322 1.3065949 1.3161322 1.3926694 1.4025927 1.5296382 1.5370374 1.5681886 1.5807033 1.6027563 1.6224107 1.6427812 1.6510257 1.7389627 1.7392510 1.7488593 1.7492953 1.8802669 1.8861629 1.9050933 1.9075172 1.9773219 1.9779317 1.9939211 1.9990459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 992 allocate HS 7.5 MB allocate Z 7.6 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) : 0.1 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 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) : 0.8 Wall Time for VxV (hns) : 0.0 102 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3615.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 1061.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 473.305 Mflops Seclr4(Backtransform (CPU)) : 0.060 418.227 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.48148 0.48148 0.50000 735 MATRIX SIZE 992 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3478344 -3.3478200 -3.3428725 -3.3428588 -3.3371856 -3.3371828 -1.9682675 -1.9682663 -1.9680750 -1.9680745 -1.9678719 -1.9678620 -1.9677308 -1.9677274 -1.9667400 -1.9667398 -1.7148883 -1.7148301 -0.8206024 -0.8204331 -0.5429052 -0.5404936 -0.5403506 -0.5380272 -0.3891170 -0.3888087 -0.1694823 -0.1691095 0.2224565 0.2233806 0.2863239 0.2875012 0.3758416 0.3768665 0.3933627 0.3950781 0.4132006 0.4147128 0.4395768 0.4412934 0.4427935 0.4438681 0.4576951 0.4603906 0.5089124 0.5131115 0.5146582 0.5178835 0.5934568 0.5939246 0.8356025 0.8369167 0.8375447 0.8392029 0.8532572 0.8532948 0.8655501 0.8661883 0.8667103 0.8676518 0.8802482 0.8815446 0.8832335 0.8837869 0.9105434 0.9115629 0.9254179 0.9257959 0.9472961 0.9476726 1.0208306 1.0217135 1.1575689 1.1591243 1.1851521 1.1877980 1.2716718 1.2725127 1.2852517 1.2973643 1.3915178 1.4008573 1.5305395 1.5385433 1.5702123 1.5848189 1.6042111 1.6244192 1.6437948 1.6522064 1.7462774 1.7469615 1.7485648 1.7486202 1.8790840 1.8825604 1.8933584 1.8980173 1.9799039 1.9799220 1.9911399 1.9954037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 735 ===> TOTAL CPU TIME: 6.3 (INIT = 0.1 + K-POINTS = 6.2) > SUM OF WALL CLOCK TIMES: 1.2 (INIT = 0.3 + K-POINTS = 0.9) Maximum WALL clock time: 675.118238925934 Maximum CPU time: 4966.33000000000