SrFeAsF 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 0.13657 0.00000 0.00000 0.00000 0.13657 0.00000 0.00000 0.00000 0.06167 7.32212 0.00000 0.00000 0.00000 7.32212 0.00000 0.00000 0.00000 16.21612 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.474880E+00 0.150057E+00 0.124163E+00 0.332531E+00 0.212440E-01 3 3 3 1 0.569644E+00 0.932483E-01 -0.915809E-01 -0.324920E+00 0.144793E-01 2 2 2 2 0.164122E+00 -0.138331E+00 -0.630004E+00 -0.544847E+00 0.817442E+00 0 0 0 3 0.751482E+00 0.750136E+00 -0.603177E-01 -0.295135E+00 0.450625E-02 0 0 0 4 0.863605E+00 0.128893E+01 -0.408418E-01 -0.265376E+00 0.164020E-02 0 0 0 5 0.953929E+00 0.186180E+01 -0.310247E-01 -0.245611E+00 0.807805E-03 0 0 0 6 0.103342E+01 0.247690E+01 -0.248491E-01 -0.230378E+00 0.455948E-03 0 0 0 7 0.110582E+01 0.313440E+01 -0.205707E-01 -0.217936E+00 0.279989E-03 0 0 0 8 0.117300E+01 0.383296E+01 -0.174310E-01 -0.207439E+00 0.182478E-03 0 0 0 9 0.123607E+01 0.457091E+01 -0.150341E-01 -0.198390E+00 0.124417E-03 0 0 0 10 0.129577E+01 0.534661E+01 -0.131496E-01 -0.190466E+00 0.879220E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.466401E-01 0.711515E-01 0.669681E-01 -0.500431E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87345 3.34064 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80059 4.97975 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08116 0.00000 0.99128 LO COEFFICIENT: l,A,B,C 2 0.97337 0.25357 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)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 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 -0.502011E+00 0.189850E+00 0.155296E+00 0.388699E+00 0.245900E-01 3 3 3 1 0.527455E+00 -0.229826E+00 -0.136774E+00 -0.366275E+00 0.187483E-01 2 2 2 2 0.720117E-01 -0.963774E-01 -0.118075E+01 -0.153995E+01 0.166237E+01 0 0 0 3 0.872481E+00 0.897860E+00 -0.617451E-01 -0.320987E+00 0.341130E-02 0 0 0 4 0.101857E+01 0.165037E+01 -0.401795E-01 -0.285616E+00 0.112972E-02 0 0 0 5 0.113179E+01 0.243815E+01 -0.300553E-01 -0.263195E+00 0.536401E-03 0 0 0 6 0.122986E+01 0.327873E+01 -0.238717E-01 -0.246257E+00 0.296699E-03 0 0 0 7 0.131842E+01 0.417419E+01 -0.196589E-01 -0.232585E+00 0.179892E-03 0 0 0 8 0.140014E+01 0.512359E+01 -0.166006E-01 -0.221140E+00 0.116236E-03 0 0 0 9 0.147658E+01 0.612513E+01 -0.142829E-01 -0.211327E+00 0.787694E-04 0 0 0 10 0.154875E+01 0.717687E+01 -0.124702E-01 -0.202769E+00 0.554157E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.315788E+00 0.585300E+00 0.982279E+00 0.293718E-01 0 3 0 2 -0.725627E+00 -0.403659E+00 0.181720E+00 0.125247E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89195 2.88331 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57310 0.00000 -2.50076 LO COEFFICIENT: l,A,B,C 1 0.88429 3.41018 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99692 0.06080 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97780 0.00000 0.09704 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)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.628423E+00 -0.398371E+00 -0.146139E-01 0.322521E+00 0.467980E-01 3 3 3 1 -0.201006E+00 0.261474E+00 0.397661E+00 0.520073E+00 0.210236E+00 1 1 1 2 0.450415E+00 -0.325426E-01 -0.245949E+00 -0.445175E+00 0.919087E-01 0 0 0 3 0.825577E+00 0.834482E+00 -0.631838E-01 -0.316423E+00 0.397045E-02 0 0 0 4 0.964432E+00 0.152350E+01 -0.410737E-01 -0.281072E+00 0.132618E-02 0 0 0 5 0.107186E+01 0.224327E+01 -0.306399E-01 -0.258641E+00 0.625461E-03 0 0 0 6 0.116466E+01 0.301004E+01 -0.243054E-01 -0.241827E+00 0.344626E-03 0 0 0 7 0.124834E+01 0.382627E+01 -0.200055E-01 -0.228320E+00 0.208535E-03 0 0 0 8 0.132553E+01 0.469134E+01 -0.168899E-01 -0.217046E+00 0.134610E-03 0 0 0 9 0.139773E+01 0.560375E+01 -0.145313E-01 -0.207396E+00 0.911780E-04 0 0 0 10 0.146589E+01 0.656183E+01 -0.126877E-01 -0.198988E+00 0.641334E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.158662E+00 -0.221534E+00 0.335125E+00 -0.195038E+00 0 2 0 1 0.381824E+00 0.642758E+00 0.735665E+00 0.309600E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.10688 -4.59612 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22738 0.00000 0.90058 LO COEFFICIENT: l,A,B,C 1 0.97418 0.49242 0.00000 LO COEFFICIENT: l,A,B,C 1 0.69814 0.00000 0.36753 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 = 66 :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.156389E+00 0.177803E+00 0.588562E+00 0.664054E+00 0.496781E+00 1 1 1 1 0.254021E-01 -0.342545E+00 -0.581720E+00 -0.364308E+00 0.579794E+00 0 0 0 2 0.754437E+00 0.535288E+00 -0.783778E-01 -0.331980E+00 0.678286E-02 0 0 0 3 0.893664E+00 0.110931E+01 -0.496981E-01 -0.294999E+00 0.213347E-02 0 0 0 4 0.100253E+01 0.173522E+01 -0.364327E-01 -0.271028E+00 0.966831E-03 0 0 0 5 0.109743E+01 0.242152E+01 -0.284592E-01 -0.252775E+00 0.513940E-03 0 0 0 6 0.118340E+01 0.316645E+01 -0.231119E-01 -0.238012E+00 0.301198E-03 0 0 0 7 0.126284E+01 0.396696E+01 -0.192868E-01 -0.225667E+00 0.189024E-03 0 0 0 8 0.133717E+01 0.482002E+01 -0.164271E-01 -0.215110E+00 0.124910E-03 0 0 0 9 0.140733E+01 0.572290E+01 -0.142179E-01 -0.205933E+00 0.859730E-04 0 0 0 10 0.147398E+01 0.667318E+01 -0.124668E-01 -0.197851E+00 0.611659E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.561708E+00 0.432324E+00 0.474750E+00 0.616656E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.98291 0.26117 0.00000 LO COEFFICIENT: l,A,B,C 0 0.86327 0.00000 0.24035 LO COEFFICIENT: l,A,B,C 1 0.99945 0.04364 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 = 52 CPTIME ATPAR = 0.2 R-MT= 2.3800000 2.1100000 2.1900000 2.1900000 FRACTIONAL VOLUME WITHIN MT= 0.0649528 0.0452600 0.0506057 0.0506057 ONE/UNIT CELL VOLUME= 0.115021404E-02 LATTICE CONSTANTS ARE: 7.32212 7.32212 16.21612 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.03751 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.03147 2. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.03147 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01041 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01041 K= -1 0 0 IND= 4 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= -0.00098 2. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= 0.00098 3. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= 0.00098 4. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= -0.00098 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= -0.00098 6. WAVE= -1 0 1 TAUP= -1.00000 WARPING= 0.00098 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= 0.00098 8. WAVE= 0 1 1 TAUP= 1.00000 WARPING= -0.00098 K= -1 0 -2 IND= 8 1. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.01888 2. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.01888 3. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.01888 4. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.01888 5. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.01888 6. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.01888 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.01888 8. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.01888 K= 0 0 -3 IND= 2 1. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= 0.00432 2. WAVE= 0 0 3 TAUP= 1.00000 WARPING= 0.00432 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00012 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00012 3. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00012 4. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00012 K= -1 -1 -1 IND= 8 Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1835.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 701.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.042 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 879 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4906072 -3.4906072 -3.4842155 -3.4842155 -3.4812669 -3.4798541 -2.5414097 -2.5386643 -2.1099631 -2.1097994 -2.1089980 -2.1089975 -2.1086391 -2.1086391 -2.1085608 -2.1085608 -2.1071751 -2.1071612 -1.3820499 -1.3256677 -1.1457824 -1.1457824 -1.1417802 -1.1414709 -1.1414709 -1.1167052 -0.4272694 -0.3423540 -0.0394080 -0.0394080 -0.0338517 0.0032074 0.0697770 0.0697770 0.1104674 0.1569604 0.1958664 0.1958664 0.2386227 0.2829103 0.2829103 0.3504234 0.3763172 0.3989162 0.4224950 0.4224950 0.4449548 0.4999401 0.6154007 0.6154007 0.6699395 0.6776272 0.7194377 0.7197920 0.7793431 0.7976095 0.8167736 0.8668616 0.8668616 0.8748312 0.8778699 0.8778699 0.9235795 0.9292980 1.0158623 1.0246518 1.0246518 1.1679675 1.2417561 1.2549953 1.2549953 1.2789132 1.4461479 1.4484559 1.4513838 1.4513838 1.4624499 1.4624499 1.5029181 1.5633597 1.6045956 1.6794784 1.7255002 1.7284482 1.7284482 1.7945212 1.8118176 1.8118176 1.8269546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1257.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1835.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 603.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.563 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 879 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4906072 -3.4906072 -3.4842155 -3.4842155 -3.4812668 -3.4798540 -2.5414096 -2.5386643 -2.1099623 -2.1097991 -2.1089975 -2.1089969 -2.1086381 -2.1086381 -2.1085602 -2.1085602 -2.1071742 -2.1071603 -1.3820497 -1.3256676 -1.1457821 -1.1457821 -1.1417863 -1.1414707 -1.1414707 -1.1166977 -0.4273743 -0.3421213 -0.0394082 -0.0394082 -0.0347183 0.0031987 0.0697872 0.0697872 0.1118508 0.1565480 0.1958165 0.1958165 0.2386231 0.2829567 0.2829567 0.3505461 0.3769622 0.3989157 0.4225288 0.4225288 0.4449553 0.4981335 0.6153024 0.6153024 0.6724621 0.6759609 0.7194309 0.7211936 0.7792866 0.7964855 0.8168482 0.8662085 0.8662085 0.8723722 0.8789886 0.8789886 0.9234504 0.9304797 1.0148958 1.0237117 1.0237117 1.1732070 1.2278894 1.2560326 1.2560326 1.2965402 1.4443820 1.4501360 1.4506641 1.4506641 1.4635235 1.4635235 1.5031007 1.5461192 1.6144413 1.6775790 1.7263226 1.7271972 1.7271972 1.7948049 1.8093868 1.8093868 1.8291903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2086.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1601.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 717.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 883 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4906070 -3.4906070 -3.4842151 -3.4842151 -3.4812666 -3.4798539 -2.5414096 -2.5386636 -2.1099332 -2.1097891 -2.1090088 -2.1089954 -2.1086436 -2.1086436 -2.1085626 -2.1085626 -2.1071764 -2.1071578 -1.3820490 -1.3256673 -1.1457763 -1.1457763 -1.1418052 -1.1414708 -1.1414708 -1.1166765 -0.4276585 -0.3414855 -0.0394074 -0.0394074 -0.0370304 0.0031759 0.0698172 0.0698172 0.1157048 0.1552916 0.1956801 0.1956801 0.2386172 0.2830866 0.2830866 0.3508832 0.3788035 0.3989234 0.4226126 0.4226126 0.4449567 0.4932581 0.6150303 0.6150303 0.6719369 0.6793843 0.7193929 0.7245509 0.7790850 0.7932556 0.8170437 0.8649094 0.8649094 0.8666408 0.8815716 0.8815716 0.9220671 0.9338713 1.0122093 1.0211538 1.0211538 1.1879784 1.2088637 1.2588331 1.2588331 1.3265142 1.4419187 1.4495632 1.4495632 1.4523618 1.4655460 1.4655460 1.5036041 1.5127719 1.6277883 1.6726647 1.7239033 1.7239033 1.7267444 1.7955472 1.8028700 1.8028700 1.8343477 1.9764020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1514.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1747.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 693.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 880 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4906057 -3.4906057 -3.4842151 -3.4842151 -3.4812674 -3.4798520 -2.5414091 -2.5386633 -2.1099255 -2.1097921 -2.1090081 -2.1089926 -2.1086276 -2.1086276 -2.1085560 -2.1085560 -2.1071711 -2.1071661 -1.3820479 -1.3256649 -1.1457735 -1.1457735 -1.1418294 -1.1414692 -1.1414692 -1.1166429 -0.4280415 -0.3406198 -0.0400766 -0.0394046 -0.0394046 0.0031485 0.0698561 0.0698561 0.1212818 0.1531438 0.1955031 0.1955031 0.2386180 0.2832582 0.2832582 0.3513471 0.3815259 0.3989193 0.4227402 0.4227402 0.4449590 0.4866758 0.6146625 0.6146625 0.6671100 0.6890424 0.7192643 0.7283759 0.7788716 0.7883790 0.8173237 0.8605336 0.8635965 0.8635965 0.8848153 0.8848153 0.9183964 0.9389654 1.0079446 1.0176511 1.0176511 1.1905544 1.2146876 1.2626221 1.2626221 1.3562142 1.4396889 1.4494212 1.4494212 1.4542743 1.4669416 1.4669416 1.4754213 1.5043334 1.6380865 1.6660991 1.7199273 1.7199273 1.7229902 1.7941779 1.7941779 1.7966078 1.8361925 1.9513083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1279.272 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 803.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 586.673 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 884 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4906056 -3.4906056 -3.4842154 -3.4842154 -3.4812695 -3.4798517 -2.5414090 -2.5386642 -2.1099232 -2.1097979 -2.1090211 -2.1090039 -2.1086408 -2.1086408 -2.1085594 -2.1085594 -2.1071660 -2.1071474 -1.3820500 -1.3256652 -1.1457793 -1.1457793 -1.1418505 -1.1414703 -1.1414703 -1.1166295 -0.4284187 -0.3397561 -0.0430081 -0.0394048 -0.0394048 0.0031157 0.0698920 0.0698920 0.1276799 0.1500450 0.1953185 0.1953185 0.2386121 0.2834262 0.2834262 0.3518130 0.3845464 0.3989141 0.4228558 0.4228558 0.4449624 0.4800692 0.6142988 0.6142988 0.6628319 0.6993206 0.7188773 0.7316212 0.7786179 0.7831241 0.8175102 0.8558542 0.8624465 0.8624465 0.8877864 0.8877864 0.9132259 0.9447921 1.0029176 1.0141029 1.0141029 1.1800112 1.2452067 1.2663627 1.2663627 1.3752253 1.4379217 1.4436908 1.4505749 1.4505749 1.4556692 1.4669138 1.4669138 1.5050566 1.6462419 1.6597797 1.7136623 1.7164157 1.7164157 1.7855058 1.7855058 1.7974453 1.8288935 1.9513105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 2 Time for al,bl (hamilt) : 0.2 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) : 0.4 number of local orbitals, nlo (hamilt) 80 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) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1314.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 825.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 591.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 895.122 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 892 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4906058 -3.4906058 -3.4842156 -3.4842156 -3.4812698 -3.4798520 -2.5414095 -2.5386645 -2.1099198 -2.1098111 -2.1090297 -2.1090170 -2.1086566 -2.1086566 -2.1085730 -2.1085730 -2.1071607 -2.1071485 -1.3820496 -1.3256653 -1.1457798 -1.1457798 -1.1418735 -1.1414766 -1.1414766 -1.1166108 -0.4286918 -0.3391247 -0.0450814 -0.0394079 -0.0394079 0.0030918 0.0699180 0.0699180 0.1340203 0.1460532 0.1951787 0.1951787 0.2386117 0.2835502 0.2835502 0.3521572 0.3870067 0.3989105 0.4229473 0.4229473 0.4449458 0.4751349 0.6140089 0.6140089 0.6599580 0.7078898 0.7179016 0.7337254 0.7784002 0.7790060 0.8176729 0.8529399 0.8618352 0.8618352 0.8896716 0.8896716 0.9086506 0.9498175 0.9984373 1.0115106 1.0115106 1.1736531 1.2690241 1.2690241 1.2798280 1.3634139 1.4358246 1.4367653 1.4525242 1.4525242 1.4565582 1.4656753 1.4656753 1.5056217 1.6530554 1.6552310 1.7017014 1.7143617 1.7143617 1.7791079 1.7791079 1.7981324 1.8192787 1.9679601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 900 allocate HS 6.2 MB allocate Z 6.9 MB allocate spanel 0.9 MB dimensions 900 128 allocate hpanel 0.9 MB dimensions 900 128 allocate spanelus 0.9 MB dimensions 900 128 allocate slen 0.9 MB dimensions 900 128 allocate x2 0.9 MB dimensions 900 128 allocate legendre 11.4 MB dimensions 900 13 128 allocate al,bl (row) 0.3 MB dimensions 900 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 900 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.640 379.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1869.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 603.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 911.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 900 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4906075 -3.4906075 -3.4842160 -3.4842160 -3.4812705 -3.4798513 -2.5414093 -2.5386657 -2.1099351 -2.1098129 -2.1090313 -2.1090280 -2.1086238 -2.1086238 -2.1085970 -2.1085970 -2.1072017 -2.1071282 -1.3820516 -1.3256678 -1.1457855 -1.1457855 -1.1418630 -1.1414747 -1.1414747 -1.1166227 -0.4287910 -0.3388947 -0.0458310 -0.0394106 -0.0394106 0.0030791 0.0699262 0.0699262 0.1382715 0.1426358 0.1951314 0.1951314 0.2386092 0.2835907 0.2835907 0.3522770 0.3879631 0.3989094 0.4229798 0.4229798 0.4449252 0.4733006 0.6139114 0.6139114 0.6589266 0.7120877 0.7165899 0.7344324 0.7772742 0.7783605 0.8176512 0.8520960 0.8614762 0.8614762 0.8906209 0.8906209 0.9068244 0.9519287 0.9965025 1.0105185 1.0105185 1.1714502 1.2700169 1.2700169 1.3044540 1.3418343 1.4363864 1.4385587 1.4536678 1.4536678 1.4568327 1.4648839 1.4648839 1.5058526 1.6534173 1.6564861 1.6950869 1.7135737 1.7135737 1.7767524 1.7767524 1.7984780 1.8154615 1.9815333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 2 Time for al,bl (hamilt) : 0.2 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 725.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 584.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03571 0.00000 8 MATRIX SIZE 877 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905882 -3.4905866 -3.4842357 -3.4842351 -3.4812620 -3.4798582 -2.5413903 -2.5386618 -2.1099454 -2.1097896 -2.1089976 -2.1089973 -2.1086383 -2.1086341 -2.1085602 -2.1085582 -2.1071732 -2.1071571 -1.3819826 -1.3260149 -1.1457594 -1.1456050 -1.1417422 -1.1415803 -1.1414748 -1.1166248 -0.4266648 -0.3421016 -0.0392859 -0.0391378 -0.0334789 0.0032501 0.0689745 0.0693332 0.1115585 0.1572984 0.1949519 0.1959923 0.2391384 0.2808129 0.2824467 0.3506035 0.3763713 0.3984500 0.4193530 0.4200331 0.4475854 0.5013944 0.6065291 0.6149685 0.6753495 0.6794675 0.7210095 0.7249545 0.7797121 0.7977745 0.8155155 0.8663989 0.8672398 0.8724564 0.8735987 0.8773283 0.9304453 0.9305994 1.0167920 1.0232749 1.0263031 1.1737164 1.2225929 1.2525040 1.2705800 1.2774257 1.4229028 1.4281737 1.4456764 1.4558456 1.4749540 1.4893521 1.5053687 1.5698229 1.6080760 1.6815379 1.7233004 1.7261709 1.7306393 1.7946766 1.8066918 1.8136637 1.8354680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1336.220 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 792.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 738.723 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.03571 0.08333 9 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905882 -3.4905866 -3.4842362 -3.4842351 -3.4812622 -3.4798582 -2.5413903 -2.5386621 -2.1099527 -2.1097939 -2.1090095 -2.1089969 -2.1086468 -2.1086457 -2.1085601 -2.1085594 -2.1071735 -2.1071583 -1.3819824 -1.3260149 -1.1457606 -1.1456092 -1.1417489 -1.1415826 -1.1414757 -1.1166189 -0.4267682 -0.3418729 -0.0393078 -0.0391383 -0.0343108 0.0032402 0.0690085 0.0693426 0.1128893 0.1568762 0.1949168 0.1959425 0.2391364 0.2808573 0.2824897 0.3507192 0.3770083 0.3984462 0.4193888 0.4200615 0.4475918 0.4995829 0.6065652 0.6148742 0.6765474 0.6793760 0.7210152 0.7259750 0.7795413 0.7966414 0.8156509 0.8637589 0.8665126 0.8710049 0.8759117 0.8784698 0.9298711 0.9316382 1.0158165 1.0228636 1.0253439 1.1785177 1.2154979 1.2534894 1.2616813 1.2983079 1.4221546 1.4288040 1.4446250 1.4573034 1.4758348 1.4889049 1.5055573 1.5516725 1.6185550 1.6795457 1.7184623 1.7291626 1.7316391 1.7949650 1.8044002 1.8086076 1.8394999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1753.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 777.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 573.415 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.03571 0.16667 10 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905875 -3.4905864 -3.4842366 -3.4842343 -3.4812621 -3.4798577 -2.5413901 -2.5386617 -2.1099355 -2.1097892 -2.1090098 -2.1090022 -2.1086425 -2.1086424 -2.1085626 -2.1085579 -2.1071706 -2.1071554 -1.3819816 -1.3260141 -1.1457550 -1.1456085 -1.1417646 -1.1415825 -1.1414741 -1.1165972 -0.4270485 -0.3412476 -0.0394142 -0.0391365 -0.0364744 0.0032180 0.0690989 0.0693731 0.1166091 0.1555962 0.1948253 0.1958064 0.2391323 0.2809922 0.2826208 0.3510393 0.3788250 0.3984488 0.4194835 0.4201374 0.4476090 0.4947186 0.6065085 0.6146147 0.6749947 0.6844138 0.7210348 0.7285380 0.7791593 0.7934124 0.8160726 0.8589972 0.8651829 0.8677729 0.8799395 0.8811073 0.9274754 0.9348711 1.0131129 1.0216154 1.0227790 1.1909723 1.2027962 1.2561587 1.2601060 1.3278836 1.4203069 1.4306234 1.4428070 1.4601388 1.4780536 1.4875853 1.5060915 1.5178596 1.6314223 1.6743763 1.7129391 1.7254984 1.7374650 1.7952333 1.7989351 1.7990494 1.8457257 1.9755283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1444.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 796.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 581.261 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.03571 0.25000 11 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905874 -3.4905851 -3.4842370 -3.4842348 -3.4812634 -3.4798567 -2.5413899 -2.5386617 -2.1099326 -2.1097950 -2.1090113 -2.1090041 -2.1086535 -2.1086342 -2.1085684 -2.1085571 -2.1071777 -2.1071668 -1.3819811 -1.3260131 -1.1457528 -1.1456097 -1.1417921 -1.1415830 -1.1414741 -1.1165707 -0.4274263 -0.3403958 -0.0402937 -0.0391344 -0.0385902 0.0031861 0.0692067 0.0694103 0.1220181 0.1534146 0.1946982 0.1956291 0.2391291 0.2811758 0.2827914 0.3514793 0.3814999 0.3984428 0.4196095 0.4202406 0.4476330 0.4881953 0.6061397 0.6142598 0.6719255 0.6930546 0.7210161 0.7315899 0.7786491 0.7885385 0.8166485 0.8540166 0.8638296 0.8644806 0.8839417 0.8843029 0.9229607 0.9397486 1.0088850 1.0192469 1.0195963 1.1850813 1.2179476 1.2597446 1.2624829 1.3573594 1.4180868 1.4334805 1.4410560 1.4625934 1.4804983 1.4807691 1.4856783 1.5070746 1.6393277 1.6674752 1.7078089 1.7209836 1.7392309 1.7888308 1.7891598 1.7986007 1.8461090 1.9519914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1287.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 808.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 583.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.03571 0.33333 12 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905870 -3.4905852 -3.4842367 -3.4842350 -3.4812647 -3.4798563 -2.5413900 -2.5386621 -2.1099175 -2.1098024 -2.1090168 -2.1090068 -2.1086441 -2.1086426 -2.1085702 -2.1085673 -2.1071648 -2.1071461 -1.3819827 -1.3260124 -1.1457547 -1.1456064 -1.1418145 -1.1415839 -1.1414769 -1.1165527 -0.4277987 -0.3395455 -0.0427721 -0.0391358 -0.0389889 0.0031546 0.0693046 0.0694472 0.1282612 0.1502884 0.1945747 0.1954416 0.2391294 0.2813661 0.2829650 0.3519236 0.3844579 0.3984410 0.4197377 0.4203385 0.4476474 0.4817006 0.6055246 0.6139011 0.6691597 0.7025540 0.7208009 0.7342762 0.7781544 0.7833468 0.8171986 0.8500802 0.8618687 0.8626947 0.8871925 0.8875210 0.9173575 0.9453657 1.0039581 1.0156956 1.0173035 1.1752766 1.2468035 1.2632662 1.2665161 1.3770189 1.4160825 1.4361143 1.4369937 1.4534121 1.4640705 1.4806306 1.4850933 1.5078964 1.6427585 1.6609220 1.7040857 1.7170724 1.7357088 1.7805660 1.7810683 1.7999642 1.8365385 1.9530194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1220.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1783.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 445.837 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03571 0.41667 13 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905868 -3.4905850 -3.4842367 -3.4842351 -3.4812648 -3.4798553 -2.5413899 -2.5386622 -2.1099150 -2.1098064 -2.1090213 -2.1090042 -2.1086452 -2.1086335 -2.1085667 -2.1085662 -2.1071538 -2.1071365 -1.3819822 -1.3260124 -1.1457541 -1.1456073 -1.1418261 -1.1415841 -1.1414783 -1.1165336 -0.4280677 -0.3389242 -0.0447471 -0.0391346 -0.0390539 0.0031319 0.0693676 0.0694743 0.1344982 0.1462722 0.1944882 0.1953080 0.2391298 0.2814990 0.2830892 0.3522573 0.3868536 0.3984377 0.4198307 0.4204176 0.4476620 0.4768857 0.6049620 0.6136370 0.6672905 0.7105348 0.7200773 0.7360704 0.7778064 0.7793173 0.8176033 0.8475785 0.8600764 0.8620650 0.8892053 0.8901117 0.9126183 0.9502178 0.9995965 1.0130894 1.0154825 1.1693552 1.2650178 1.2657855 1.2845059 1.3663675 1.4147577 1.4336119 1.4402124 1.4480075 1.4645757 1.4783469 1.4862351 1.5085112 1.6431177 1.6562051 1.7022996 1.7146923 1.7297437 1.7744008 1.7757052 1.8010131 1.8255599 1.9697971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1372.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 795.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 583.523 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03571 0.50000 14 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905868 -3.4905841 -3.4842369 -3.4842352 -3.4812651 -3.4798551 -2.5413898 -2.5386624 -2.1099119 -2.1098092 -2.1090250 -2.1090169 -2.1086236 -2.1086214 -2.1085682 -2.1085582 -2.1071734 -2.1071241 -1.3819828 -1.3260117 -1.1457550 -1.1456101 -1.1418210 -1.1415848 -1.1414778 -1.1165362 -0.4281656 -0.3386972 -0.0454690 -0.0391331 -0.0390643 0.0031203 0.0693879 0.0694825 0.1388071 0.1427669 0.1944580 0.1952630 0.2391257 0.2815457 0.2831325 0.3523778 0.3877810 0.3984364 0.4198629 0.4204440 0.4476618 0.4751034 0.6047257 0.6135455 0.6666512 0.7143261 0.7190861 0.7366830 0.7776725 0.7776947 0.8176750 0.8467422 0.8594246 0.8618318 0.8901335 0.8911841 0.9107370 0.9522346 0.9977526 1.0121212 1.0147739 1.1673308 1.2667284 1.2667963 1.3073752 1.3456716 1.4142902 1.4370934 1.4415811 1.4475592 1.4647600 1.4771885 1.4868120 1.5087368 1.6427209 1.6545012 1.7017351 1.7139120 1.7267076 1.7721102 1.7738202 1.8012931 1.8212993 1.9831853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1529.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 764.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 588.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.269 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.07143 0.00000 15 MATRIX SIZE 883 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905316 -3.4905252 -3.4842995 -3.4842938 -3.4812485 -3.4798709 -2.5413329 -2.5386562 -2.1099380 -2.1098049 -2.1090346 -2.1090001 -2.1086571 -2.1086562 -2.1085646 -2.1085597 -2.1071793 -2.1071543 -1.3817788 -1.3270418 -1.1456934 -1.1451035 -1.1419060 -1.1416302 -1.1414905 -1.1164098 -0.4248611 -0.3413649 -0.0389017 -0.0383293 -0.0324043 0.0033565 0.0667688 0.0680112 0.1145799 0.1582705 0.1922822 0.1963774 0.2406680 0.2746865 0.2810678 0.3509502 0.3765014 0.3970297 0.4113611 0.4145089 0.4535975 0.5049373 0.5878576 0.6136888 0.6838373 0.6846946 0.7259728 0.7388568 0.7806487 0.7983414 0.8120327 0.8616978 0.8654002 0.8680574 0.8681478 0.8756907 0.9356753 0.9461991 1.0193079 1.0204339 1.0310915 1.1888744 1.1961176 1.2451763 1.2730902 1.2860275 1.3934752 1.4146758 1.4335851 1.4387797 1.5048270 1.5114667 1.5226779 1.5833577 1.6173711 1.6866463 1.7117667 1.7302692 1.7372208 1.7896340 1.7977905 1.8187538 1.8557685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1354.524 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1918.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 434.470 Mflops Seclr4(Backtransform (CPU)) : 0.020 869.370 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07143 0.08333 16 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905310 -3.4905252 -3.4842996 -3.4842939 -3.4812485 -3.4798705 -2.5413328 -2.5386562 -2.1099373 -2.1098053 -2.1090348 -2.1090016 -2.1086566 -2.1086539 -2.1085653 -2.1085614 -2.1071774 -2.1071543 -1.3817785 -1.3270414 -1.1456933 -1.1451034 -1.1419052 -1.1416347 -1.1414906 -1.1164024 -0.4249602 -0.3411467 -0.0389612 -0.0383295 -0.0331470 0.0033484 0.0668619 0.0680205 0.1157748 0.1578195 0.1922992 0.1963273 0.2406662 0.2747488 0.2811135 0.3510484 0.3771155 0.3970281 0.4114005 0.4145300 0.4536132 0.5031200 0.5881098 0.6136056 0.6815435 0.6886092 0.7260334 0.7392306 0.7802556 0.7972067 0.8124564 0.8560235 0.8666923 0.8672764 0.8711038 0.8768922 0.9365387 0.9448066 1.0183806 1.0213225 1.0301319 1.1892168 1.1957767 1.2460365 1.2650037 1.3030413 1.3929748 1.4155732 1.4312070 1.4418319 1.5056567 1.5117666 1.5219414 1.5633690 1.6284261 1.6845241 1.7101483 1.7339799 1.7352603 1.7879913 1.7983779 1.8126043 1.8608604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 719.591 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1170.859 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 411.195 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.07143 0.16667 17 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905309 -3.4905250 -3.4842998 -3.4842931 -3.4812482 -3.4798706 -2.5413328 -2.5386558 -2.1099177 -2.1098104 -2.1090310 -2.1090042 -2.1086491 -2.1086435 -2.1085785 -2.1085620 -2.1071776 -2.1071483 -1.3817778 -1.3270411 -1.1456877 -1.1451033 -1.1419078 -1.1416496 -1.1414885 -1.1163837 -0.4252291 -0.3405511 -0.0392312 -0.0383284 -0.0350229 0.0033239 0.0670923 0.0680496 0.1191379 0.1564564 0.1923365 0.1961897 0.2406645 0.2749211 0.2812479 0.3513184 0.3788564 0.3970316 0.4115183 0.4145883 0.4536532 0.4983101 0.5884794 0.6133767 0.6802276 0.6946334 0.7262285 0.7402286 0.7792716 0.7939370 0.8135669 0.8492842 0.8633721 0.8658543 0.8775316 0.8795661 0.9383767 0.9415632 1.0157437 1.0231999 1.0275405 1.1807649 1.2069904 1.2483546 1.2606544 1.3305211 1.3916902 1.4180904 1.4280176 1.4467980 1.5078961 1.5123070 1.5198038 1.5282086 1.6379824 1.6788765 1.7082844 1.7303011 1.7415005 1.7826665 1.8007535 1.8010622 1.8681060 1.9735513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 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) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.420 553.860 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1163.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 349.807 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.07143 0.25000 18 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905312 -3.4905240 -3.4843004 -3.4842933 -3.4812491 -3.4798698 -2.5413328 -2.5386561 -2.1099230 -2.1098202 -2.1090310 -2.1090088 -2.1086571 -2.1086307 -2.1085815 -2.1085632 -2.1071624 -2.1071439 -1.3817773 -1.3270404 -1.1456854 -1.1451099 -1.1419083 -1.1416725 -1.1414895 -1.1163587 -0.4255916 -0.3397399 -0.0401767 -0.0383262 -0.0369162 0.0032911 0.0673654 0.0680866 0.1240890 0.1541710 0.1923951 0.1960111 0.2406622 0.2751489 0.2814216 0.3516919 0.3813956 0.3970227 0.4116721 0.4146646 0.4537076 0.4920043 0.5884038 0.6130570 0.6797121 0.7021141 0.7265062 0.7415487 0.7779795 0.7891019 0.8149804 0.8436688 0.8589797 0.8644256 0.8827470 0.8832642 0.9340869 0.9441000 1.0116585 1.0239591 1.0246954 1.1706313 1.2267526 1.2514424 1.2615774 1.3593980 1.3900901 1.4217504 1.4249179 1.4518712 1.4890543 1.5109389 1.5142644 1.5165662 1.6375425 1.6713349 1.7091379 1.7242813 1.7478235 1.7749795 1.7898162 1.8039432 1.8665995 1.9547216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.880 263.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1178.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 437.425 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.07143 0.33333 19 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905307 -3.4905239 -3.4843003 -3.4842935 -3.4812499 -3.4798690 -2.5413326 -2.5386562 -2.1099236 -2.1098230 -2.1090305 -2.1089937 -2.1086402 -2.1086390 -2.1085774 -2.1085651 -2.1071578 -2.1071424 -1.3817777 -1.3270400 -1.1456839 -1.1451084 -1.1419051 -1.1416915 -1.1414900 -1.1163381 -0.4259487 -0.3389303 -0.0420912 -0.0383266 -0.0377283 0.0032588 0.0676036 0.0681241 0.1298909 0.1509575 0.1924681 0.1958269 0.2406640 0.2753773 0.2815942 0.3520727 0.3841624 0.3970172 0.4118255 0.4147370 0.4537650 0.4858604 0.5878152 0.6127468 0.6795774 0.7099849 0.7267530 0.7428780 0.7768035 0.7840618 0.8163891 0.8395702 0.8545523 0.8632390 0.8856354 0.8881185 0.9278171 0.9490288 1.0069099 1.0203696 1.0252159 1.1626062 1.2483948 1.2544488 1.2694397 1.3811568 1.3886334 1.4208339 1.4258124 1.4562853 1.4569503 1.5126779 1.5141300 1.5150767 1.6300653 1.6639358 1.7130021 1.7190507 1.7506789 1.7672330 1.7794045 1.8069979 1.8540338 1.9581347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 704.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1182.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 357.879 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.07143 0.41667 20 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905304 -3.4905228 -3.4843008 -3.4842937 -3.4812513 -3.4798670 -2.5413322 -2.5386563 -2.1099310 -2.1098380 -2.1090342 -2.1090065 -2.1086348 -2.1086146 -2.1085837 -2.1085641 -2.1071559 -2.1071275 -1.3817786 -1.3270401 -1.1456826 -1.1451136 -1.1419045 -1.1416974 -1.1414888 -1.1163253 -0.4262069 -0.3383389 -0.0437997 -0.0383245 -0.0379588 0.0032355 0.0677549 0.0681506 0.1358195 0.1468778 0.1925273 0.1956988 0.2406612 0.2755390 0.2817161 0.3523649 0.3863614 0.3970093 0.4119273 0.4147933 0.4538089 0.4813918 0.5871335 0.6125246 0.6795466 0.7163494 0.7267863 0.7438427 0.7759667 0.7802935 0.8172490 0.8369261 0.8512353 0.8625419 0.8877905 0.8915370 0.9227554 0.9533741 1.0027617 1.0177302 1.0251495 1.1576914 1.2566062 1.2571261 1.2942398 1.3738426 1.3876324 1.4239110 1.4291389 1.4400172 1.4615121 1.5096328 1.5153668 1.5162353 1.6212847 1.6586175 1.7157176 1.7180529 1.7507027 1.7615015 1.7701470 1.8089668 1.8421058 1.9746924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 724.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 675.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 408.521 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.07143 0.50000 21 MATRIX SIZE 886 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905303 -3.4905229 -3.4843002 -3.4842935 -3.4812509 -3.4798671 -2.5413321 -2.5386563 -2.1099184 -2.1098379 -2.1090329 -2.1090070 -2.1086295 -2.1086235 -2.1085721 -2.1085601 -2.1071636 -2.1071420 -1.3817782 -1.3270399 -1.1456824 -1.1451118 -1.1419025 -1.1417029 -1.1414902 -1.1163197 -0.4263008 -0.3381222 -0.0444451 -0.0383247 -0.0380085 0.0032263 0.0678086 0.0681603 0.1402845 0.1430799 0.1925473 0.1956494 0.2406623 0.2756029 0.2817637 0.3524688 0.3872113 0.3970110 0.4119642 0.4148172 0.4538255 0.4797493 0.5868599 0.6124247 0.6795512 0.7189102 0.7266647 0.7442320 0.7756816 0.7788756 0.8175874 0.8360043 0.8499711 0.8623207 0.8884838 0.8928420 0.9208236 0.9552389 1.0010621 1.0167527 1.0250374 1.1560384 1.2573678 1.2586592 1.3155433 1.3547193 1.3872838 1.4304499 1.4317133 1.4334271 1.4638665 1.5083749 1.5154228 1.5170479 1.6173016 1.6567598 1.7146024 1.7206925 1.7500519 1.7593746 1.7660826 1.8096569 1.8377987 1.9878687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 731.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1190.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 365.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.616 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.10714 0.00000 22 MATRIX SIZE 889 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4904368 -3.4904236 -3.4844052 -3.4843910 -3.4812258 -3.4798912 -2.5412396 -2.5386481 -2.1099525 -2.1098352 -2.1090612 -2.1090313 -2.1086663 -2.1086600 -2.1085701 -2.1085612 -2.1071799 -2.1071646 -1.3814325 -1.3287073 -1.1455843 -1.1443153 -1.1423905 -1.1415146 -1.1414349 -1.1161080 -0.4218886 -0.3401996 -0.0381928 -0.0369852 -0.0307203 0.0034923 0.0636146 0.0658440 0.1189665 0.1597423 0.1881004 0.1970405 0.2431802 0.2650859 0.2788397 0.3510151 0.3766275 0.3946643 0.4013474 0.4078627 0.4610031 0.5091952 0.5671587 0.6116096 0.6884921 0.6936189 0.7345040 0.7564779 0.7823233 0.8000776 0.8070173 0.8512341 0.8567742 0.8648129 0.8689297 0.8729517 0.9477739 0.9651427 1.0183709 1.0234014 1.0386729 1.1685037 1.2089454 1.2337050 1.2663931 1.2948572 1.3663835 1.4084995 1.4151521 1.4227236 1.5206940 1.5367269 1.5557515 1.5945135 1.6301415 1.6936973 1.6992670 1.7419938 1.7486551 1.7693342 1.7992346 1.8265417 1.8785830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 702.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 650.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 380.058 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.9 K= 0.00000 0.10714 0.08333 23 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904369 -3.4904237 -3.4844047 -3.4843906 -3.4812255 -3.4798917 -2.5412394 -2.5386479 -2.1099507 -2.1098245 -2.1090554 -2.1090132 -2.1086644 -2.1086560 -2.1085783 -2.1085623 -2.1071805 -2.1071560 -1.3814324 -1.3287064 -1.1455803 -1.1443129 -1.1423879 -1.1415141 -1.1414388 -1.1161024 -0.4219809 -0.3399988 -0.0382885 -0.0369869 -0.0313473 0.0034845 0.0637600 0.0658545 0.1199747 0.1592279 0.1882105 0.1969892 0.2431866 0.2651733 0.2788882 0.3510868 0.3771988 0.3946637 0.4013997 0.4078805 0.4610272 0.5073800 0.5676730 0.6115456 0.6868356 0.6970741 0.7346899 0.7565302 0.7814689 0.7988466 0.8080222 0.8464017 0.8554273 0.8679253 0.8696931 0.8743564 0.9483663 0.9627619 1.0207756 1.0225866 1.0377194 1.1655045 1.2124355 1.2344128 1.2622997 1.3065391 1.3660613 1.4095814 1.4133044 1.4257028 1.5211348 1.5375396 1.5549482 1.5740491 1.6387975 1.6914500 1.7018984 1.7429498 1.7455749 1.7675082 1.8016373 1.8218460 1.8841832 1.9934800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 736.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1159.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 358.605 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.10714 0.16667 24 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904378 -3.4904238 -3.4844049 -3.4843900 -3.4812257 -3.4798919 -2.5412394 -2.5386480 -2.1099382 -2.1098240 -2.1090556 -2.1090242 -2.1086728 -2.1086602 -2.1085882 -2.1085651 -2.1071836 -2.1071543 -1.3814321 -1.3287071 -1.1455763 -1.1443205 -1.1423865 -1.1415140 -1.1414519 -1.1160877 -0.4222311 -0.3394505 -0.0386625 -0.0369860 -0.0329236 0.0034635 0.0641222 0.0658821 0.1228341 0.1576961 0.1885148 0.1968526 0.2431808 0.2654075 0.2790186 0.3512783 0.3787997 0.3946662 0.4015210 0.4079186 0.4610893 0.5027153 0.5686280 0.6113518 0.6857862 0.7032556 0.7352282 0.7566242 0.7793317 0.7953567 0.8102454 0.8390431 0.8516286 0.8663638 0.8770179 0.8774491 0.9499583 0.9570788 1.0199216 1.0263171 1.0350775 1.1585420 1.2223593 1.2362851 1.2589263 1.3305867 1.3651878 1.4106089 1.4125797 1.4315750 1.5218120 1.5378079 1.5398191 1.5524650 1.6401137 1.6855198 1.7103677 1.7382045 1.7453018 1.7624055 1.8071138 1.8134357 1.8921953 1.9723967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 758.031 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 671.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 445.478 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.10714 0.25000 25 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904378 -3.4904226 -3.4844049 -3.4843902 -3.4812262 -3.4798909 -2.5412392 -2.5386480 -2.1099365 -2.1098262 -2.1090546 -2.1090264 -2.1086696 -2.1086373 -2.1085877 -2.1085613 -2.1071666 -2.1071501 -1.3814314 -1.3287063 -1.1455740 -1.1443279 -1.1423814 -1.1415133 -1.1414679 -1.1160634 -0.4225686 -0.3387038 -0.0395571 -0.0369833 -0.0346058 0.0034340 0.0645639 0.0659174 0.1271078 0.1552116 0.1889381 0.1966759 0.2431767 0.2657216 0.2791924 0.3515529 0.3811024 0.3946606 0.4016944 0.4079775 0.4611829 0.4968573 0.5690838 0.6111031 0.6864394 0.7100982 0.7360975 0.7567319 0.7768468 0.7903258 0.8128982 0.8329929 0.8463241 0.8649456 0.8801472 0.8845932 0.9481779 0.9546808 1.0159970 1.0314592 1.0316440 1.1510414 1.2360816 1.2387821 1.2622365 1.3580726 1.3641271 1.4079174 1.4168786 1.4386885 1.4964632 1.5245205 1.5430175 1.5488045 1.6290731 1.6772985 1.7222596 1.7297904 1.7478346 1.7554909 1.8054988 1.8132896 1.8890250 1.9609627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 681.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1178.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 310.148 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.10714 0.33333 26 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904375 -3.4904224 -3.4844046 -3.4843903 -3.4812269 -3.4798899 -2.5412388 -2.5386483 -2.1099356 -2.1098239 -2.1090358 -2.1090253 -2.1086305 -2.1086302 -2.1085825 -2.1085619 -2.1071615 -2.1071339 -1.3814318 -1.3287063 -1.1455757 -1.1443321 -1.1423732 -1.1415111 -1.1414786 -1.1160464 -0.4229014 -0.3379588 -0.0410208 -0.0369814 -0.0356283 0.0034031 0.0649538 0.0659518 0.1322214 0.1518497 0.1893642 0.1964941 0.2431763 0.2660335 0.2793664 0.3518418 0.3835540 0.3946570 0.4018665 0.4080320 0.4612760 0.4913850 0.5687983 0.6108583 0.6880499 0.7164989 0.7371105 0.7568789 0.7747837 0.7854513 0.8152262 0.8284327 0.8408691 0.8637538 0.8829969 0.8905642 0.9412851 0.9584964 1.0114188 1.0278418 1.0352915 1.1450777 1.2411940 1.2449778 1.2790065 1.3631553 1.3827009 1.4032787 1.4214662 1.4470931 1.4593698 1.5252769 1.5445827 1.5464852 1.6128797 1.6690311 1.7224954 1.7341707 1.7486357 1.7498821 1.7957894 1.8187701 1.8755903 1.9670860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 700.156 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 660.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 488.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.10714 0.41667 27 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904368 -3.4904215 -3.4844055 -3.4843904 -3.4812282 -3.4798882 -2.5412384 -2.5386485 -2.1099296 -2.1098299 -2.1090327 -2.1090059 -2.1086319 -2.1086129 -2.1085899 -2.1085533 -2.1071505 -2.1071353 -1.3814321 -1.3287034 -1.1455719 -1.1443335 -1.1423721 -1.1415101 -1.1414848 -1.1160348 -0.4231422 -0.3374152 -0.0423731 -0.0369789 -0.0360476 0.0033797 0.0652062 0.0659770 0.1376195 0.1477113 0.1896786 0.1963659 0.2431744 0.2662520 0.2794895 0.3520560 0.3854584 0.3946509 0.4019801 0.4080755 0.4613491 0.4875325 0.5682294 0.6106797 0.6895532 0.7211167 0.7380073 0.7570564 0.7733762 0.7821496 0.8168481 0.8250532 0.8369226 0.8630755 0.8850796 0.8945985 0.9357902 0.9623678 1.0073949 1.0251796 1.0371698 1.1414196 1.2429010 1.2478141 1.3067531 1.3625195 1.3827714 1.4045876 1.4250686 1.4352612 1.4567185 1.5247623 1.5413831 1.5489797 1.5983079 1.6630874 1.7177407 1.7436146 1.7453876 1.7518297 1.7825779 1.8222870 1.8652329 1.9814718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1535.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1279.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 579.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.10714 0.50000 28 MATRIX SIZE 884 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4904367 -3.4904215 -3.4844054 -3.4843904 -3.4812282 -3.4798880 -2.5412381 -2.5386486 -2.1099289 -2.1098301 -2.1090251 -2.1090049 -2.1086273 -2.1085971 -2.1085913 -2.1085606 -2.1071636 -2.1071412 -1.3814323 -1.3287033 -1.1455724 -1.1443342 -1.1423693 -1.1415078 -1.1414889 -1.1160317 -0.4232298 -0.3372162 -0.0429009 -0.0369811 -0.0361549 0.0033712 0.0652945 0.0659857 0.1424671 0.1433193 0.1897944 0.1963172 0.2431730 0.2663308 0.2795344 0.3521379 0.3861843 0.3946494 0.4020196 0.4080909 0.4613794 0.4861421 0.5679613 0.6106190 0.6901420 0.7227743 0.7383553 0.7571804 0.7729154 0.7810283 0.8173916 0.8236871 0.8355229 0.8627788 0.8858814 0.8960764 0.9336756 0.9640704 1.0056931 1.0241910 1.0377000 1.1401841 1.2435406 1.2484802 1.3276424 1.3622859 1.3649619 1.4100245 1.4264506 1.4289628 1.4617428 1.5239180 1.5401110 1.5499243 1.5923113 1.6608584 1.7160283 1.7417682 1.7495174 1.7565001 1.7729250 1.8235434 1.8618931 1.9949403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7859.422 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1240.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 486.150 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.14286 0.00000 29 MATRIX SIZE 891 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4903085 -3.4902838 -3.4845490 -3.4845248 -3.4811939 -3.4799209 -2.5411131 -2.5386395 -2.1099375 -2.1098408 -2.1090872 -2.1090084 -2.1086742 -2.1086567 -2.1086027 -2.1085705 -2.1071892 -2.1071478 -1.3809350 -1.3309390 -1.1454269 -1.1433318 -1.1429577 -1.1415547 -1.1410982 -1.1157953 -0.4177998 -0.3387003 -0.0371114 -0.0351179 -0.0285350 0.0036013 0.0599140 0.0628820 0.1240581 0.1614380 0.1828505 0.1980057 0.2466459 0.2529031 0.2758452 0.3503435 0.3766099 0.3913918 0.3916262 0.4007477 0.4690606 0.5133673 0.5473306 0.6088053 0.6920194 0.7024390 0.7456645 0.7707391 0.7846155 0.8015988 0.8053363 0.8409066 0.8432743 0.8651941 0.8690718 0.8693771 0.9674256 0.9854311 1.0183084 1.0289864 1.0484752 1.1409647 1.2193868 1.2283333 1.2595148 1.2971196 1.3424219 1.3878804 1.4091366 1.4167840 1.5342435 1.5679362 1.5874011 1.5981974 1.6440651 1.6883370 1.7018864 1.7455469 1.7616821 1.7650241 1.8038288 1.8379160 1.8929490 1.9879298 1.9951123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1473.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1286.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 419.169 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.14286 0.08333 30 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903079 -3.4902836 -3.4845491 -3.4845249 -3.4811940 -3.4799205 -2.5411131 -2.5386394 -2.1099376 -2.1098410 -2.1090873 -2.1090065 -2.1086732 -2.1086597 -2.1085929 -2.1085690 -2.1071889 -2.1071474 -1.3809349 -1.3309389 -1.1454260 -1.1433353 -1.1429555 -1.1415553 -1.1410998 -1.1157894 -0.4178827 -0.3385222 -0.0372339 -0.0351172 -0.0290377 0.0035965 0.0600803 0.0628909 0.1248418 0.1607850 0.1831618 0.1979591 0.2466422 0.2530270 0.2758908 0.3503774 0.3771136 0.3913894 0.3916688 0.4007577 0.4690978 0.5114903 0.5482615 0.6087576 0.6912024 0.7048884 0.7459792 0.7708704 0.7828436 0.8034130 0.8039018 0.8379875 0.8399408 0.8675352 0.8703730 0.8713002 0.9675378 0.9817106 1.0226076 1.0280595 1.0475012 1.1389821 1.2199523 1.2302140 1.2586459 1.3052807 1.3422166 1.3884501 1.4103384 1.4179712 1.5348111 1.5687131 1.5796911 1.5865049 1.6470786 1.6908252 1.7013645 1.7439296 1.7600221 1.7628504 1.8083823 1.8349721 1.8996464 1.9863955 1.9929228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1571.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1309.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 399.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.14286 0.16667 31 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903084 -3.4902837 -3.4845490 -3.4845239 -3.4811940 -3.4799209 -2.5411130 -2.5386393 -2.1099210 -2.1098398 -2.1090860 -2.1090069 -2.1086844 -2.1086612 -2.1085939 -2.1085632 -2.1071933 -2.1071419 -1.3809347 -1.3309391 -1.1454214 -1.1433461 -1.1429513 -1.1415541 -1.1411071 -1.1157762 -0.4181081 -0.3380360 -0.0376510 -0.0351151 -0.0303012 0.0035825 0.0605108 0.0629183 0.1270835 0.1589338 0.1839631 0.1978243 0.2466377 0.2533616 0.2760217 0.3504766 0.3785086 0.3913912 0.3917850 0.4007896 0.4691908 0.5070157 0.5500002 0.6086207 0.6907435 0.7100445 0.7468741 0.7712074 0.7791433 0.7996003 0.8072177 0.8300101 0.8361229 0.8661720 0.8737426 0.8794457 0.9677316 0.9743446 1.0251574 1.0315796 1.0448581 1.1343571 1.2214537 1.2346693 1.2604487 1.3247533 1.3416878 1.3901128 1.4136732 1.4214722 1.5356413 1.5442499 1.5708791 1.5839545 1.6380858 1.6924641 1.7070300 1.7395404 1.7495740 1.7660779 1.8177407 1.8301445 1.9099126 1.9760602 1.9963742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1386.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1309.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 413.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 893.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.14286 0.25000 32 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903077 -3.4902825 -3.4845504 -3.4845243 -3.4811946 -3.4799198 -2.5411126 -2.5386399 -2.1099573 -2.1098297 -2.1090864 -2.1090357 -2.1086756 -2.1086323 -2.1086001 -2.1085577 -2.1071707 -2.1071591 -1.3809341 -1.3309407 -1.1454251 -1.1433702 -1.1429406 -1.1415517 -1.1411207 -1.1157561 -0.4184124 -0.3373743 -0.0384587 -0.0351116 -0.0317229 0.0035618 0.0610442 0.0629496 0.1304905 0.1561257 0.1849934 0.1976488 0.2466236 0.2538079 0.2761929 0.3506302 0.3804683 0.3913708 0.3919428 0.4008353 0.4693256 0.5018959 0.5510850 0.6084434 0.6919715 0.7157013 0.7481236 0.7715833 0.7753435 0.7934116 0.8110286 0.8230557 0.8312162 0.8649498 0.8765718 0.8879684 0.9632683 0.9719027 1.0211105 1.0399953 1.0412370 1.1293916 1.2234443 1.2381159 1.2713125 1.3410500 1.3482379 1.3926919 1.4183972 1.4273395 1.5023211 1.5382920 1.5739307 1.5801764 1.6186543 1.6849172 1.7205508 1.7334427 1.7387494 1.7705408 1.8252245 1.8274202 1.9073261 1.9736018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.620 380.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1571.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 486.150 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.14286 0.33333 33 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903071 -3.4902819 -3.4845503 -3.4845247 -3.4811959 -3.4799187 -2.5411122 -2.5386400 -2.1099607 -2.1098280 -2.1090850 -2.1090320 -2.1086523 -2.1086439 -2.1085959 -2.1085608 -2.1071698 -2.1071536 -1.3809338 -1.3309403 -1.1454261 -1.1433803 -1.1429320 -1.1415514 -1.1411281 -1.1157408 -0.4187126 -0.3367145 -0.0395887 -0.0351090 -0.0327533 0.0035345 0.0615319 0.0629807 0.1346689 0.1525893 0.1859648 0.1974689 0.2466173 0.2542470 0.2763601 0.3508004 0.3824929 0.3913626 0.3920995 0.4008732 0.4694550 0.4975040 0.5511267 0.6082703 0.6945483 0.7206114 0.7494683 0.7718073 0.7722578 0.7879647 0.8142404 0.8168070 0.8268522 0.8639004 0.8791300 0.8948825 0.9553613 0.9748413 1.0163360 1.0376435 1.0461801 1.1255056 1.2252881 1.2391937 1.2925356 1.3404990 1.3687310 1.3950617 1.4233076 1.4367409 1.4624251 1.5379305 1.5755010 1.5778692 1.5974548 1.6760769 1.7264339 1.7306711 1.7327595 1.7754708 1.8166919 1.8354108 1.8965215 1.9795304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 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) : 1.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 516.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1292.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 397.643 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.046 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.14286 0.41667 34 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903070 -3.4902817 -3.4845494 -3.4845248 -3.4811956 -3.4799182 -2.5411116 -2.5386403 -2.1099633 -2.1098254 -2.1090608 -2.1090521 -2.1086267 -2.1086042 -2.1086031 -2.1085615 -2.1071797 -2.1071421 -1.3809335 -1.3309403 -1.1454301 -1.1433847 -1.1429214 -1.1415497 -1.1411347 -1.1157288 -0.4189301 -0.3362321 -0.0405957 -0.0351108 -0.0332823 0.0035142 0.0618639 0.0630034 0.1392091 0.1485403 0.1866456 0.1973403 0.2466157 0.2545610 0.2764865 0.3509363 0.3840361 0.3913596 0.3922088 0.4009066 0.4695554 0.4946125 0.5506528 0.6081500 0.6970703 0.7238247 0.7504115 0.7703143 0.7718831 0.7851752 0.8112615 0.8162883 0.8242066 0.8632239 0.8811319 0.8995230 0.9491760 0.9784666 1.0120499 1.0350082 1.0496540 1.1231285 1.2266841 1.2393294 1.3203746 1.3401438 1.3796280 1.3907437 1.4271262 1.4321034 1.4502866 1.5327735 1.5725469 1.5801866 1.5820060 1.6693958 1.7205445 1.7261492 1.7424190 1.7809832 1.8035678 1.8408081 1.8899536 1.9860018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 916.047 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1348.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 384.149 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.427 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.14286 0.50000 35 MATRIX SIZE 894 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4903072 -3.4902820 -3.4845497 -3.4845250 -3.4811966 -3.4799181 -2.5411116 -2.5386409 -2.1099654 -2.1098308 -2.1090636 -2.1090611 -2.1086421 -2.1086167 -2.1086128 -2.1085733 -2.1071972 -2.1071622 -1.3809351 -1.3309394 -1.1454313 -1.1433888 -1.1429236 -1.1415514 -1.1411421 -1.1157291 -0.4190094 -0.3360560 -0.0409998 -0.0351121 -0.0334398 0.0035060 0.0619781 0.0630110 0.1429957 0.1449332 0.1868900 0.1972877 0.2466109 0.2546732 0.2765306 0.3509804 0.3846057 0.3913573 0.3922367 0.4009162 0.4695877 0.4936078 0.5503852 0.6081002 0.6981222 0.7249008 0.7506700 0.7695968 0.7718297 0.7845956 0.8088036 0.8169927 0.8233680 0.8629382 0.8817385 0.9011240 0.9468004 0.9801606 1.0101436 1.0340278 1.0507789 1.1223120 1.2271323 1.2392687 1.3400110 1.3410694 1.3735133 1.3856174 1.4239477 1.4285327 1.4582208 1.5277418 1.5712975 1.5770770 1.5811468 1.6668710 1.7182802 1.7246425 1.7465912 1.7872778 1.7928059 1.8425748 1.8882233 1.9897486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 899 allocate HS 6.2 MB allocate Z 6.9 MB allocate spanel 0.9 MB dimensions 899 128 allocate hpanel 0.9 MB dimensions 899 128 allocate spanelus 0.9 MB dimensions 899 128 allocate slen 0.9 MB dimensions 899 128 allocate x2 0.9 MB dimensions 899 128 allocate legendre 11.4 MB dimensions 899 13 128 allocate al,bl (row) 0.3 MB dimensions 899 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 899 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 864.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 733.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 496.802 Mflops Seclr4(Backtransform (CPU)) : 0.020 929.431 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.17857 0.00000 36 MATRIX SIZE 899 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4901444 -3.4901070 -3.4847324 -3.4846956 -3.4811540 -3.4799577 -2.5409575 -2.5386342 -2.1099827 -2.1098453 -2.1091251 -2.1090707 -2.1086845 -2.1086583 -2.1086176 -2.1085692 -2.1071966 -2.1071781 -1.3802739 -1.3336585 -1.1452577 -1.1435414 -1.1424490 -1.1416077 -1.1404219 -1.1155432 -0.4126697 -0.3370009 -0.0356392 -0.0327322 -0.0259547 0.0036039 0.0558953 0.0591894 0.1290195 0.1628220 0.1773954 0.1993065 0.2394934 0.2509648 0.2721836 0.3486835 0.3762608 0.3833725 0.3872216 0.3933453 0.4775098 0.5170801 0.5296507 0.6053553 0.6941392 0.7113384 0.7576354 0.7760854 0.7874604 0.7957801 0.8166043 0.8230747 0.8392166 0.8641140 0.8666902 0.8691015 0.9925116 1.0058350 1.0215235 1.0356386 1.0595758 1.1143976 1.2037387 1.2336125 1.2629618 1.2960986 1.3221745 1.3592726 1.4152211 1.4154878 1.5526011 1.5936047 1.5955479 1.6161650 1.6556274 1.6808840 1.7079592 1.7242473 1.7848007 1.7857286 1.8117917 1.8556119 1.8894929 1.9756732 1.9853075 1.9895745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 901 allocate HS 6.2 MB allocate Z 6.9 MB allocate spanel 0.9 MB dimensions 901 128 allocate hpanel 0.9 MB dimensions 901 128 allocate spanelus 0.9 MB dimensions 901 128 allocate slen 0.9 MB dimensions 901 128 allocate x2 0.9 MB dimensions 901 128 allocate legendre 11.4 MB dimensions 901 13 128 allocate al,bl (row) 0.3 MB dimensions 901 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 901 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 840.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1261.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 414.997 Mflops Seclr4(Backtransform (CPU)) : 0.030 622.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.17857 0.08333 37 MATRIX SIZE 901 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901446 -3.4901072 -3.4847325 -3.4846953 -3.4811541 -3.4799580 -2.5409577 -2.5386342 -2.1099728 -2.1098438 -2.1091157 -2.1090607 -2.1086847 -2.1086679 -2.1086208 -2.1085820 -2.1071922 -2.1071705 -1.3802739 -1.3336582 -1.1452526 -1.1435402 -1.1424547 -1.1416080 -1.1404216 -1.1155399 -0.4127417 -0.3368494 -0.0357753 -0.0327325 -0.0263235 0.0036060 0.0560529 0.0591979 0.1295352 0.1618786 0.1780918 0.1992583 0.2396664 0.2509625 0.2722271 0.3486823 0.3766693 0.3834060 0.3872226 0.3933486 0.4775511 0.5146503 0.5315504 0.6053207 0.6939785 0.7128054 0.7579588 0.7764432 0.7838921 0.7994246 0.8149850 0.8214509 0.8341121 0.8641823 0.8693042 0.8726601 0.9908456 1.0012516 1.0282672 1.0344541 1.0586371 1.1130900 1.2042017 1.2343752 1.2652542 1.3006361 1.3220331 1.3613963 1.4157010 1.4167637 1.5533292 1.5797510 1.5940741 1.6153154 1.6539956 1.6809474 1.7096470 1.7233100 1.7774729 1.7879029 1.8199251 1.8531053 1.8975697 1.9780971 1.9825244 1.9917092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 895 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 895 128 allocate hpanel 0.9 MB dimensions 895 128 allocate spanelus 0.9 MB dimensions 895 128 allocate slen 0.9 MB dimensions 895 128 allocate x2 0.9 MB dimensions 895 128 allocate legendre 11.4 MB dimensions 895 13 128 allocate al,bl (row) 0.3 MB dimensions 895 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 895 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 746.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1352.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 390.159 Mflops Seclr4(Backtransform (CPU)) : 0.040 460.589 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.17857 0.16667 38 MATRIX SIZE 895 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901437 -3.4901064 -3.4847324 -3.4846941 -3.4811544 -3.4799570 -2.5409572 -2.5386340 -2.1099546 -2.1098389 -2.1090996 -2.1090486 -2.1086759 -2.1086573 -2.1086154 -2.1085645 -2.1071940 -2.1071618 -1.3802735 -1.3336569 -1.1452453 -1.1435280 -1.1424685 -1.1416031 -1.1404195 -1.1155288 -0.4129371 -0.3364362 -0.0361974 -0.0327258 -0.0272582 0.0036096 0.0564687 0.0592239 0.1310304 0.1594700 0.1797480 0.1991329 0.2401352 0.2509575 0.2723561 0.3486852 0.3777854 0.3834959 0.3872225 0.3933787 0.4776810 0.5101948 0.5344530 0.6052483 0.6942954 0.7162451 0.7588606 0.7774774 0.7784838 0.8049703 0.8091713 0.8164451 0.8276289 0.8642449 0.8703760 0.8833732 0.9853984 0.9964582 1.0312471 1.0394928 1.0560975 1.1103106 1.2054580 1.2357193 1.2723437 1.3133007 1.3217703 1.3677945 1.4171498 1.4202737 1.5457400 1.5552448 1.5954140 1.6129476 1.6351719 1.6894866 1.7110258 1.7208577 1.7633552 1.7953365 1.8336081 1.8496322 1.9119314 1.9780090 1.9849881 1.9947074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 681.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1220.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 482.991 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.373 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.17857 0.25000 39 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901436 -3.4901043 -3.4847314 -3.4846939 -3.4811545 -3.4799558 -2.5409567 -2.5386334 -2.1099471 -2.1098257 -2.1090972 -2.1090388 -2.1086619 -2.1086242 -2.1086067 -2.1085482 -2.1071707 -2.1071480 -1.3802729 -1.3336547 -1.1452376 -1.1435153 -1.1424848 -1.1416008 -1.1404209 -1.1155092 -0.4132012 -0.3358734 -0.0369115 -0.0327198 -0.0283508 0.0036078 0.0570063 0.0592557 0.1333595 0.1562553 0.1816480 0.1989625 0.2407639 0.2509505 0.2725255 0.3487204 0.3793119 0.3836274 0.3872162 0.3934162 0.4778542 0.5062056 0.5360725 0.6051568 0.6961844 0.7200786 0.7599494 0.7735287 0.7790018 0.7999857 0.8099757 0.8100060 0.8241438 0.8639705 0.8722455 0.8934451 0.9771877 0.9951096 1.0267192 1.0498572 1.0526297 1.1077660 1.2071143 1.2362412 1.2857116 1.3214740 1.3299362 1.3784085 1.4200209 1.4252282 1.5059346 1.5557914 1.5973092 1.6094258 1.6100507 1.6905052 1.7173325 1.7179951 1.7492793 1.8032843 1.8462735 1.8467406 1.9156690 1.9841120 1.9944906 1.9948731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 827.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1264.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 398.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.17857 0.33333 40 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901428 -3.4901050 -3.4847314 -3.4846942 -3.4811560 -3.4799546 -2.5409564 -2.5386336 -2.1099495 -2.1098225 -2.1090936 -2.1090380 -2.1086519 -2.1086109 -2.1086055 -2.1085593 -2.1071655 -2.1071449 -1.3802727 -1.3336552 -1.1452415 -1.1435055 -1.1424969 -1.1415994 -1.1404215 -1.1154983 -0.4134621 -0.3353127 -0.0377943 -0.0327219 -0.0292258 0.0035957 0.0575082 0.0592836 0.1362937 0.1526652 0.1833087 0.1987861 0.2413744 0.2509406 0.2726880 0.3487723 0.3808342 0.3837478 0.3872033 0.3934411 0.4780212 0.5034797 0.5361612 0.6050679 0.6995581 0.7230526 0.7606498 0.7696999 0.7807540 0.7922615 0.8029739 0.8138256 0.8218660 0.8633272 0.8743762 0.9014242 0.9684728 0.9968473 1.0214498 1.0491560 1.0575780 1.1059389 1.2086623 1.2357310 1.3064695 1.3212204 1.3444979 1.3905707 1.4269821 1.4303116 1.4652340 1.5484646 1.5910064 1.5993278 1.6056034 1.6840601 1.7160771 1.7278222 1.7368843 1.8086939 1.8401427 1.8575136 1.9107969 1.9871661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.4 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 796.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 488.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.17857 0.41667 41 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901422 -3.4901051 -3.4847313 -3.4846942 -3.4811557 -3.4799552 -2.5409561 -2.5386338 -2.1099503 -2.1098154 -2.1090867 -2.1090393 -2.1086379 -2.1086132 -2.1086092 -2.1085628 -2.1071739 -2.1071462 -1.3802725 -1.3336540 -1.1452414 -1.1434981 -1.1425097 -1.1416000 -1.1404244 -1.1154890 -0.4136516 -0.3349028 -0.0385382 -0.0327235 -0.0297381 0.0035808 0.0578569 0.0593047 0.1394581 0.1491192 0.1844271 0.1986555 0.2418128 0.2509338 0.2728091 0.3488207 0.3819700 0.3838131 0.3871942 0.3934658 0.4781488 0.5020710 0.5354886 0.6049894 0.7031676 0.7244656 0.7607089 0.7673123 0.7822374 0.7888763 0.7963039 0.8162627 0.8203774 0.8628473 0.8759090 0.9067120 0.9615693 1.0007930 1.0159410 1.0466335 1.0622168 1.1047869 1.2097239 1.2349807 1.3210914 1.3326298 1.3545643 1.3932990 1.4302149 1.4341775 1.4424477 1.5289096 1.5854235 1.6008468 1.6025626 1.6778681 1.7163359 1.7270234 1.7371575 1.8098631 1.8329379 1.8647496 1.9086336 1.9838390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 778.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1296.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 428.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.17857 0.50000 42 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4901427 -3.4901054 -3.4847306 -3.4846936 -3.4811557 -3.4799561 -2.5409564 -2.5386340 -2.1099550 -2.1098165 -2.1091098 -2.1090187 -2.1086440 -2.1086231 -2.1086222 -2.1085731 -2.1071821 -2.1071780 -1.3802737 -1.3336553 -1.1452388 -1.1434997 -1.1425183 -1.1416035 -1.1404233 -1.1154940 -0.4137205 -0.3347528 -0.0388306 -0.0327250 -0.0299041 0.0035740 0.0579820 0.0593136 0.1414141 0.1470370 0.1848175 0.1986043 0.2419691 0.2509361 0.2728512 0.3488388 0.3823896 0.3838272 0.3871897 0.3934752 0.4781943 0.5016676 0.5350950 0.6049610 0.7048116 0.7246707 0.7605740 0.7664192 0.7826795 0.7897091 0.7920705 0.8171765 0.8198530 0.8626180 0.8764385 0.9085651 0.9588531 1.0038189 1.0124789 1.0456936 1.0637672 1.1043422 1.2100584 1.2346376 1.3210321 1.3479560 1.3663055 1.3788985 1.4182613 1.4356623 1.4534933 1.5159187 1.5850492 1.6011708 1.6016517 1.6753766 1.7184633 1.7213730 1.7411656 1.8088220 1.8302066 1.8671287 1.9086004 1.9823550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 785.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1286.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 353.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 912.963 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.21429 0.00000 43 MATRIX SIZE 891 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4899461 -3.4898956 -3.4849487 -3.4848979 -3.4811063 -3.4800018 -2.5407773 -2.5386335 -2.1099839 -2.1097959 -2.1090890 -2.1090393 -2.1086874 -2.1086543 -2.1086418 -2.1085664 -2.1071728 -2.1071621 -1.3794336 -1.3367594 -1.1450353 -1.1440594 -1.1419593 -1.1416630 -1.1391466 -1.1154223 -0.4065997 -0.3352715 -0.0337756 -0.0298418 -0.0230673 0.0034145 0.0516878 0.0548561 0.1325157 0.1629014 0.1732608 0.2009699 0.2267962 0.2561126 0.2679756 0.3461548 0.3753824 0.3767698 0.3822587 0.3857060 0.4862090 0.5147949 0.5200988 0.6013636 0.6953347 0.7197491 0.7691702 0.7753306 0.7908643 0.7910485 0.8056245 0.8296610 0.8399349 0.8581614 0.8680201 0.8694711 1.0117954 1.0238228 1.0379701 1.0439322 1.0713040 1.0897245 1.1880789 1.2221506 1.2776656 1.2968011 1.3064305 1.3319104 1.4157152 1.4265437 1.5767080 1.5903075 1.6047666 1.6417391 1.6574155 1.6832759 1.7082277 1.7136865 1.8064581 1.8076439 1.8256998 1.8747467 1.8813186 1.9523470 1.9847409 1.9938919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 898 allocate HS 6.2 MB allocate Z 6.9 MB allocate spanel 0.9 MB dimensions 898 128 allocate hpanel 0.9 MB dimensions 898 128 allocate spanelus 0.9 MB dimensions 898 128 allocate slen 0.9 MB dimensions 898 128 allocate x2 0.9 MB dimensions 898 128 allocate legendre 11.4 MB dimensions 898 13 128 allocate al,bl (row) 0.3 MB dimensions 898 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 898 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) 80 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) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.500 482.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1293.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 442.906 Mflops Seclr4(Backtransform (CPU)) : 0.040 463.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.21429 0.08333 44 MATRIX SIZE 898 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899465 -3.4898954 -3.4849491 -3.4848987 -3.4811070 -3.4800018 -2.5407775 -2.5386337 -2.1099768 -2.1098221 -2.1091128 -2.1090602 -2.1086844 -2.1086619 -2.1086404 -2.1085799 -2.1071878 -2.1071686 -1.3794338 -1.3367586 -1.1450392 -1.1440644 -1.1419641 -1.1416682 -1.1391464 -1.1154196 -0.4066593 -0.3351495 -0.0339169 -0.0298402 -0.0233001 0.0034261 0.0518089 0.0548610 0.1327183 0.1614832 0.1745799 0.2009233 0.2270212 0.2561002 0.2680179 0.3461200 0.3756474 0.3768099 0.3822546 0.3857074 0.4862599 0.5124042 0.5224114 0.6013393 0.6954737 0.7204403 0.7692894 0.7759040 0.7838197 0.7979159 0.8041785 0.8282509 0.8335594 0.8585485 0.8678635 0.8766799 1.0054077 1.0277792 1.0370579 1.0455118 1.0703677 1.0889976 1.1884905 1.2253164 1.2801050 1.2968738 1.3063209 1.3361957 1.4155268 1.4277879 1.5759317 1.5777645 1.6044396 1.6409330 1.6580530 1.6724098 1.7136714 1.7162466 1.7965485 1.8111666 1.8371357 1.8718564 1.8897645 1.9541351 1.9822084 1.9980063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 821.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1323.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 431.081 Mflops Seclr4(Backtransform (CPU)) : 0.050 363.652 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.21429 0.16667 45 MATRIX SIZE 894 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899465 -3.4898953 -3.4849491 -3.4848976 -3.4811061 -3.4800016 -2.5407773 -2.5386333 -2.1099629 -2.1098180 -2.1091117 -2.1090601 -2.1086798 -2.1086443 -2.1086389 -2.1085698 -2.1071652 -2.1071508 -1.3794334 -1.3367584 -1.1450330 -1.1440573 -1.1419728 -1.1416659 -1.1391459 -1.1154082 -0.4068214 -0.3348149 -0.0343209 -0.0298371 -0.0238904 0.0034588 0.0521342 0.0548843 0.1333432 0.1584412 0.1772956 0.2007968 0.2276302 0.2560892 0.2681429 0.3460486 0.3762974 0.3770062 0.3822492 0.3857268 0.4864121 0.5093168 0.5252251 0.6013204 0.6963285 0.7220975 0.7695214 0.7773024 0.7776273 0.8000447 0.8043549 0.8182974 0.8298672 0.8596602 0.8677733 0.8891994 0.9966516 1.0233323 1.0388213 1.0521992 1.0679880 1.0879640 1.1896235 1.2317909 1.2873995 1.2997450 1.3061541 1.3477422 1.4150488 1.4313171 1.5449973 1.5784225 1.6035797 1.6325227 1.6388861 1.6811040 1.7139524 1.7222608 1.7807074 1.8211996 1.8541414 1.8707263 1.9047108 1.9595180 1.9772277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1661.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1224.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 399.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.21429 0.25000 46 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899456 -3.4898940 -3.4849490 -3.4848975 -3.4811072 -3.4799997 -2.5407771 -2.5386325 -2.1099490 -2.1098193 -2.1091061 -2.1090548 -2.1086640 -2.1086199 -2.1086115 -2.1085570 -2.1071705 -2.1071472 -1.3794321 -1.3367562 -1.1450258 -1.1440453 -1.1419910 -1.1416631 -1.1391447 -1.1153933 -0.4070407 -0.3343597 -0.0349429 -0.0298317 -0.0246018 0.0034900 0.0525650 0.0549116 0.1343951 0.1549855 0.1801140 0.2006325 0.2284487 0.2560782 0.2683026 0.3459719 0.3767326 0.3776785 0.3822347 0.3857533 0.4866299 0.5075890 0.5263997 0.6013062 0.6986765 0.7236882 0.7694937 0.7717425 0.7797133 0.7938542 0.8073939 0.8097537 0.8284381 0.8609812 0.8679560 0.9009107 0.9884120 1.0155745 1.0385167 1.0617671 1.0647863 1.0876780 1.1910845 1.2364194 1.2996545 1.3060200 1.3083677 1.3646578 1.4147732 1.4362172 1.5069779 1.5717469 1.6023537 1.6093666 1.6358858 1.6887632 1.7150804 1.7255615 1.7657168 1.8287801 1.8705225 1.8716429 1.9145184 1.9676411 1.9787101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 933.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 385.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.21429 0.33333 47 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899457 -3.4898941 -3.4849490 -3.4848970 -3.4811080 -3.4799993 -2.5407771 -2.5386328 -2.1099442 -2.1098192 -2.1091296 -2.1090293 -2.1086769 -2.1086242 -2.1086113 -2.1085642 -2.1071859 -2.1071430 -1.3794330 -1.3367561 -1.1450233 -1.1440405 -1.1420077 -1.1416661 -1.1391418 -1.1153874 -0.4072580 -0.3339054 -0.0356434 -0.0298333 -0.0252070 0.0035058 0.0529810 0.0549395 0.1358071 0.1516521 0.1824448 0.2004639 0.2292469 0.2560651 0.2684584 0.3459152 0.3768936 0.3785751 0.3822199 0.3857739 0.4868364 0.5075913 0.5256316 0.6012691 0.7027315 0.7241047 0.7674008 0.7687084 0.7810268 0.7879841 0.8000923 0.8139347 0.8269941 0.8616485 0.8685938 0.9101003 0.9797840 1.0111654 1.0369188 1.0616062 1.0695866 1.0876760 1.1924169 1.2378708 1.3059138 1.3156880 1.3222629 1.3829712 1.4179053 1.4412841 1.4670623 1.5460513 1.6010679 1.6051674 1.6325115 1.6892798 1.7175943 1.7315008 1.7522881 1.8289443 1.8736364 1.8843879 1.9151561 1.9769167 1.9848007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1444.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 753.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.918 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.21429 0.41667 48 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899461 -3.4898942 -3.4849481 -3.4848972 -3.4811077 -3.4799993 -2.5407770 -2.5386328 -2.1099360 -2.1098184 -2.1091194 -2.1090283 -2.1086564 -2.1086235 -2.1086150 -2.1085634 -2.1071699 -2.1071383 -1.3794318 -1.3367554 -1.1450228 -1.1440311 -1.1420203 -1.1416661 -1.1391392 -1.1153799 -0.4074156 -0.3335737 -0.0361992 -0.0298335 -0.0255875 0.0035094 0.0532801 0.0549585 0.1372797 0.1489581 0.1839701 0.2003380 0.2298216 0.2560585 0.2685736 0.3458950 0.3769837 0.3792383 0.3822104 0.3857876 0.4869859 0.5088468 0.5236945 0.6012490 0.7078000 0.7225860 0.7647787 0.7676685 0.7792235 0.7865437 0.7962323 0.8164819 0.8258592 0.8617559 0.8694879 0.9162058 0.9724011 1.0105413 1.0350500 1.0593221 1.0747308 1.0872930 1.1933392 1.2378490 1.3058912 1.3255699 1.3467338 1.3905653 1.4297900 1.4333739 1.4450576 1.5145577 1.6000985 1.6080224 1.6298740 1.6861673 1.7218489 1.7389145 1.7413381 1.8232051 1.8758320 1.8940095 1.9150895 1.9850132 1.9856022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1958.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1258.873 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 492.125 Mflops Seclr4(Backtransform (CPU)) : 0.020 910.915 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.21429 0.50000 49 MATRIX SIZE 890 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4899470 -3.4898946 -3.4849482 -3.4848972 -3.4811073 -3.4800007 -2.5407774 -2.5386328 -2.1099354 -2.1098264 -2.1091272 -2.1090304 -2.1086696 -2.1086271 -2.1086193 -2.1085750 -2.1071727 -2.1071686 -1.3794312 -1.3367566 -1.1450233 -1.1440338 -1.1420306 -1.1416683 -1.1391385 -1.1153799 -0.4074733 -0.3334525 -0.0364153 -0.0298344 -0.0257145 0.0035044 0.0533862 0.0549647 0.1380052 0.1478133 0.1844994 0.2002880 0.2300283 0.2560536 0.2686147 0.3458822 0.3770062 0.3794751 0.3822050 0.3857925 0.4870384 0.5097244 0.5225351 0.6012399 0.7108507 0.7208276 0.7638353 0.7672267 0.7776988 0.7867921 0.7950475 0.8173286 0.8254187 0.8616821 0.8698321 0.9183545 0.9694268 1.0108715 1.0341256 1.0584709 1.0766393 1.0868866 1.1936281 1.2376223 1.3058788 1.3288323 1.3717443 1.3800646 1.4125211 1.4464467 1.4476916 1.4957184 1.5997330 1.6095940 1.6288352 1.6844505 1.7253662 1.7354795 1.7424218 1.8195491 1.8767581 1.8974662 1.9154744 1.9854547 1.9887666 1.9959088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1232.623 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1351.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 581.860 Mflops Seclr4(Backtransform (CPU)) : 0.030 605.913 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.25000 0.00000 50 MATRIX SIZE 889 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4897180 -3.4896525 -3.4851975 -3.4851321 -3.4810515 -3.4800528 -2.5405791 -2.5386415 -2.1099641 -2.1097965 -2.1090554 -2.1090528 -2.1086762 -2.1086604 -2.1086533 -2.1085822 -2.1071611 -2.1071567 -1.3783976 -1.3401418 -1.1447951 -1.1444925 -1.1417813 -1.1417382 -1.1374315 -1.1154855 -0.3997193 -0.3337219 -0.0315522 -0.0264615 -0.0199452 0.0029312 0.0473236 0.0499661 0.1327401 0.1601667 0.1725424 0.2030124 0.2172129 0.2619850 0.2633422 0.3431781 0.3713669 0.3737527 0.3766086 0.3778237 0.4950415 0.5031486 0.5221163 0.5968552 0.6959692 0.7266806 0.7723196 0.7792649 0.7866344 0.7904174 0.7950582 0.8397397 0.8459360 0.8513306 0.8659984 0.8735587 1.0177500 1.0330668 1.0558183 1.0697583 1.0727465 1.0824421 1.1732960 1.2047219 1.2903985 1.2958981 1.3032073 1.3096717 1.4166388 1.4411496 1.5851176 1.5954944 1.6047317 1.6526624 1.6638968 1.6915021 1.7011037 1.7179376 1.8212662 1.8245270 1.8477690 1.8588784 1.9113119 1.9424148 1.9886473 1.9925366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1182.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1419.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 584.142 Mflops Seclr4(Backtransform (CPU)) : 0.030 610.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.25000 0.08333 51 MATRIX SIZE 892 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897181 -3.4896526 -3.4851977 -3.4851323 -3.4810523 -3.4800528 -2.5405793 -2.5386417 -2.1099649 -2.1097971 -2.1090599 -2.1090558 -2.1086921 -2.1086616 -2.1086581 -2.1085776 -2.1071698 -2.1071555 -1.3783977 -1.3401421 -1.1447954 -1.1444925 -1.1417868 -1.1417393 -1.1374325 -1.1154851 -0.3997660 -0.3336282 -0.0316842 -0.0264645 -0.0200470 0.0029623 0.0473853 0.0499710 0.1326593 0.1586100 0.1741584 0.2029676 0.2174640 0.2619766 0.2633841 0.3431249 0.3713524 0.3739366 0.3766036 0.3778239 0.4951068 0.5028915 0.5227396 0.5968695 0.6961722 0.7267951 0.7723964 0.7797566 0.7824431 0.7893162 0.7991331 0.8370341 0.8397288 0.8518315 0.8657928 0.8822506 1.0113098 1.0386331 1.0538252 1.0648853 1.0769868 1.0816844 1.1736987 1.2105182 1.2908419 1.2958068 1.2986245 1.3187976 1.4157219 1.4423714 1.5716090 1.5944409 1.6053714 1.6576952 1.6633067 1.6663707 1.7185475 1.7206277 1.8135474 1.8296208 1.8571514 1.8620770 1.9127327 1.9434054 1.9901380 1.9931065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1081.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 557.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.25000 0.16667 52 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897177 -3.4896505 -3.4851973 -3.4851312 -3.4810512 -3.4800514 -2.5405787 -2.5386405 -2.1099392 -2.1097898 -2.1090575 -2.1090525 -2.1086808 -2.1086420 -2.1086219 -2.1085487 -2.1071448 -2.1071205 -1.3783961 -1.3401400 -1.1447834 -1.1444825 -1.1417869 -1.1417349 -1.1374320 -1.1154714 -0.3998933 -0.3333719 -0.0320514 -0.0264552 -0.0203008 0.0030443 0.0475557 0.0499928 0.1324941 0.1553896 0.1775007 0.2028543 0.2181533 0.2619608 0.2635097 0.3430020 0.3713402 0.3744110 0.3765974 0.3778419 0.4952913 0.5027253 0.5238942 0.5968979 0.6971353 0.7269661 0.7724523 0.7761698 0.7810398 0.7864601 0.8052018 0.8232595 0.8388665 0.8533484 0.8653701 0.8968056 1.0027122 1.0334281 1.0565203 1.0657120 1.0793751 1.0796573 1.1748389 1.2242175 1.2890943 1.2956133 1.3014535 1.3340987 1.4131631 1.4457788 1.5421931 1.5916270 1.6004002 1.6344492 1.6617376 1.6746365 1.7203449 1.7337379 1.8011110 1.8379428 1.8734771 1.8745853 1.9169811 1.9463354 1.9848617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.25000 0.25000 53 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897169 -3.4896513 -3.4851968 -3.4851314 -3.4810523 -3.4800506 -2.5405788 -2.5386402 -2.1099291 -2.1097913 -2.1090806 -2.1090509 -2.1086633 -2.1086315 -2.1086146 -2.1085574 -2.1071565 -2.1071362 -1.3783958 -1.3401386 -1.1447837 -1.1444714 -1.1418071 -1.1417394 -1.1374281 -1.1154624 -0.4000654 -0.3330239 -0.0325820 -0.0264567 -0.0206106 0.0031307 0.0477914 0.0500150 0.1323947 0.1519669 0.1809576 0.2026906 0.2190726 0.2619375 0.2636564 0.3428474 0.3713452 0.3749677 0.3765810 0.3778540 0.4955465 0.5036207 0.5242304 0.5969288 0.6992761 0.7265471 0.7704567 0.7715322 0.7809196 0.7844610 0.8104202 0.8112932 0.8377906 0.8554152 0.8644560 0.9102167 0.9957703 1.0193750 1.0603871 1.0727260 1.0769152 1.0802724 1.1761943 1.2380201 1.2895632 1.2953837 1.3124342 1.3533639 1.4096979 1.4504096 1.5060212 1.5727955 1.5878307 1.6289533 1.6592853 1.6854988 1.7229479 1.7398427 1.7894446 1.8401728 1.8894600 1.8935948 1.9214502 1.9507899 1.9835650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1216.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1359.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 405.353 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.25000 0.33333 54 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897175 -3.4896515 -3.4851979 -3.4851315 -3.4810530 -3.4800503 -2.5405791 -2.5386404 -2.1099360 -2.1098110 -2.1090963 -2.1090512 -2.1086869 -2.1086296 -2.1086141 -2.1085646 -2.1071697 -2.1071423 -1.3783968 -1.3401415 -1.1447859 -1.1444686 -1.1418214 -1.1417417 -1.1374318 -1.1154607 -0.4002368 -0.3326767 -0.0331405 -0.0264582 -0.0208763 0.0031928 0.0480267 0.0500371 0.1324754 0.1489792 0.1837980 0.2025283 0.2199816 0.2619217 0.2637988 0.3427086 0.3713644 0.3754414 0.3765518 0.3778662 0.4957902 0.5060526 0.5228897 0.5969505 0.7030814 0.7247391 0.7659931 0.7694266 0.7772043 0.7860416 0.8034611 0.8144024 0.8365531 0.8575397 0.8634685 0.9207411 0.9887702 1.0093105 1.0629109 1.0742259 1.0751923 1.0840218 1.1774702 1.2459217 1.2952377 1.2955851 1.3301728 1.3741360 1.4088533 1.4551477 1.4676712 1.5355962 1.5841388 1.6342695 1.6565665 1.6914063 1.7260414 1.7443326 1.7799338 1.8356474 1.9020204 1.9117035 1.9230580 1.9562402 1.9870294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1661.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1246.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 401.071 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.190 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.25000 0.41667 55 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897183 -3.4896516 -3.4851980 -3.4851317 -3.4810532 -3.4800507 -2.5405792 -2.5386408 -2.1099373 -2.1098173 -2.1090975 -2.1090511 -2.1086887 -2.1086366 -2.1086210 -2.1085644 -2.1071577 -2.1071421 -1.3783965 -1.3401429 -1.1447865 -1.1444642 -1.1418313 -1.1417425 -1.1374358 -1.1154581 -0.4003614 -0.3324231 -0.0335622 -0.0264581 -0.0210465 0.0032255 0.0482018 0.0500534 0.1326853 0.1468797 0.1856400 0.2024084 0.2206388 0.2619133 0.2639004 0.3426246 0.3713867 0.3757500 0.3765278 0.3778735 0.4959686 0.5097947 0.5198556 0.5969747 0.7084491 0.7208539 0.7632042 0.7677027 0.7735052 0.7877554 0.7997323 0.8168578 0.8356016 0.8593384 0.8625643 0.9276728 0.9813742 1.0058701 1.0658224 1.0722921 1.0728125 1.0882632 1.1783387 1.2486235 1.2951839 1.3031073 1.3542596 1.3843073 1.4226019 1.4308556 1.4586756 1.4988820 1.5815082 1.6403145 1.6544471 1.6923763 1.7288158 1.7495295 1.7734100 1.8277447 1.9103100 1.9236860 1.9262668 1.9614688 1.9874139 1.9899999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1190.862 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1374.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 410.642 Mflops Seclr4(Backtransform (CPU)) : 0.020 919.121 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.25000 0.50000 56 MATRIX SIZE 894 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4897189 -3.4896520 -3.4851982 -3.4851322 -3.4810529 -3.4800521 -2.5405795 -2.5386410 -2.1099510 -2.1098331 -2.1091045 -2.1090718 -2.1086952 -2.1086339 -2.1086323 -2.1085788 -2.1071907 -2.1071572 -1.3783960 -1.3401435 -1.1447935 -1.1444663 -1.1418408 -1.1417445 -1.1374388 -1.1154594 -0.4004070 -0.3323307 -0.0337206 -0.0264601 -0.0211030 0.0032306 0.0482650 0.0500574 0.1328052 0.1461067 0.1862758 0.2023597 0.2208768 0.2619060 0.2639360 0.3425924 0.3713865 0.3758536 0.3765155 0.3778755 0.4960327 0.5128617 0.5170225 0.5969778 0.7134275 0.7163307 0.7622296 0.7673544 0.7716346 0.7884577 0.7986696 0.8175993 0.8352057 0.8600962 0.8620131 0.9301638 0.9780960 1.0053668 1.0688329 1.0697050 1.0715707 1.0896986 1.1786003 1.2491087 1.2951621 1.3063847 1.3765369 1.3806661 1.4084539 1.4408658 1.4599083 1.4751769 1.5805453 1.6429392 1.6536056 1.6918865 1.7299310 1.7522386 1.7709914 1.8235087 1.9141040 1.9231874 1.9324332 1.9641278 1.9822059 1.9875377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.650 362.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1571.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 488.669 Mflops Seclr4(Backtransform (CPU)) : 0.030 608.642 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.28571 0.00000 57 MATRIX SIZE 891 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4894612 -3.4893813 -3.4854756 -3.4853959 -3.4809920 -3.4801101 -2.5403692 -2.5386620 -2.1099286 -2.1097772 -2.1090697 -2.1090561 -2.1086916 -2.1086780 -2.1086563 -2.1085947 -2.1071673 -2.1071498 -1.3771479 -1.3437075 -1.1447993 -1.1445362 -1.1418392 -1.1417838 -1.1354759 -1.1157809 -0.3921892 -0.3325853 -0.0290058 -0.0226232 -0.0166341 0.0020770 0.0427683 0.0446162 0.1292454 0.1536474 0.1760365 0.2054399 0.2124346 0.2583973 0.2685153 0.3402358 0.3666317 0.3696933 0.3701523 0.3715565 0.4948327 0.5039280 0.5228082 0.5919172 0.6965107 0.7312393 0.7688222 0.7754762 0.7835313 0.7907198 0.7992558 0.8437732 0.8489821 0.8538553 0.8631465 0.8788560 1.0207812 1.0298992 1.0505833 1.0779676 1.0921120 1.1115158 1.1599310 1.1835177 1.2882153 1.2913859 1.3069228 1.3167083 1.4181751 1.4579240 1.5738532 1.5813197 1.6250496 1.6583189 1.6830370 1.6886300 1.6973838 1.7283245 1.8149886 1.8377914 1.8469462 1.8793655 1.9403965 1.9567516 1.9680669 1.9731274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1931.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1264.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 482.991 Mflops Seclr4(Backtransform (CPU)) : 0.020 902.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.28571 0.08333 58 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894609 -3.4893798 -3.4854755 -3.4853956 -3.4809912 -3.4801094 -2.5403691 -2.5386612 -2.1099141 -2.1097750 -2.1090846 -2.1090615 -2.1086847 -2.1086687 -2.1086549 -2.1085804 -2.1071552 -2.1071457 -1.3771478 -1.3437057 -1.1447957 -1.1445301 -1.1418411 -1.1417825 -1.1354762 -1.1157785 -0.3922234 -0.3325183 -0.0291197 -0.0226196 -0.0166201 0.0021340 0.0427582 0.0446223 0.1290139 0.1524310 0.1774001 0.2054018 0.2126753 0.2584335 0.2685106 0.3401775 0.3666117 0.3697009 0.3701648 0.3716055 0.4951161 0.5040084 0.5232916 0.5919347 0.6967017 0.7310171 0.7685063 0.7757773 0.7806217 0.7903740 0.8019807 0.8438613 0.8442864 0.8488062 0.8629400 0.8893135 1.0130888 1.0353001 1.0505675 1.0744462 1.0915297 1.1122173 1.1603696 1.1916596 1.2872497 1.2912261 1.3086967 1.3202381 1.4165165 1.4590430 1.5674894 1.5725033 1.6264172 1.6597542 1.6646878 1.6825654 1.7225136 1.7285216 1.8151606 1.8419871 1.8498895 1.8821817 1.9404299 1.9573238 1.9696028 1.9745195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1584.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 537.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.28571 0.16667 59 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894606 -3.4893801 -3.4854758 -3.4853948 -3.4809906 -3.4801082 -2.5403688 -2.5386606 -2.1099115 -2.1097850 -2.1090848 -2.1090646 -2.1086770 -2.1086630 -2.1086120 -2.1085663 -2.1071451 -2.1071247 -1.3771462 -1.3437069 -1.1447863 -1.1445242 -1.1418381 -1.1417820 -1.1354799 -1.1157719 -0.3923163 -0.3323358 -0.0294350 -0.0226170 -0.0165759 0.0022776 0.0427327 0.0446399 0.1284132 0.1496158 0.1805787 0.2052929 0.2133112 0.2585358 0.2684990 0.3400230 0.3665605 0.3697075 0.3701877 0.3717117 0.4961432 0.5042202 0.5243315 0.5920061 0.6972529 0.7302710 0.7671910 0.7751371 0.7768621 0.7893522 0.8069991 0.8287560 0.8457959 0.8481978 0.8623787 0.9058237 1.0039743 1.0316355 1.0507997 1.0751898 1.0899577 1.1125707 1.1615145 1.2110397 1.2852058 1.2908248 1.3141753 1.3304708 1.4118161 1.4621174 1.5384228 1.5689556 1.6037486 1.6522906 1.6752648 1.6812306 1.7294492 1.7423515 1.8154629 1.8431658 1.8666302 1.8904850 1.9408861 1.9587984 1.9715190 1.9802626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 917.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1564.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 573.721 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.28571 0.25000 60 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894614 -3.4893804 -3.4854761 -3.4853949 -3.4809916 -3.4801078 -2.5403695 -2.5386606 -2.1099125 -2.1097957 -2.1091000 -2.1090661 -2.1086969 -2.1086585 -2.1086053 -2.1085628 -2.1071508 -2.1071263 -1.3771462 -1.3437084 -1.1447820 -1.1445249 -1.1418405 -1.1417968 -1.1354837 -1.1157699 -0.3924425 -0.3320871 -0.0298722 -0.0226180 -0.0165039 0.0024447 0.0427072 0.0446586 0.1276656 0.1464611 0.1841453 0.2051395 0.2141785 0.2586672 0.2684771 0.3398201 0.3665142 0.3697120 0.3702034 0.3717947 0.4982216 0.5045037 0.5250377 0.5920916 0.6985140 0.7287424 0.7647589 0.7697000 0.7783718 0.7879093 0.8116983 0.8159962 0.8473455 0.8479531 0.8612898 0.9208991 0.9978055 1.0174819 1.0512747 1.0836013 1.0878879 1.1117932 1.1629785 1.2334280 1.2836903 1.2903090 1.3240877 1.3469056 1.4052182 1.4663030 1.5037482 1.5642835 1.5644910 1.6590887 1.6790116 1.6872676 1.7310317 1.7537558 1.8153541 1.8405032 1.8878494 1.9033365 1.9410585 1.9608500 1.9727868 1.9914485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1453.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1268.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 411.719 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.28571 0.33333 61 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894611 -3.4893804 -3.4854757 -3.4853954 -3.4809924 -3.4801081 -2.5403695 -2.5386606 -2.1099208 -2.1097937 -2.1091033 -2.1090816 -2.1087028 -2.1086501 -2.1086151 -2.1085714 -2.1071762 -2.1071444 -1.3771471 -1.3437088 -1.1447728 -1.1445331 -1.1418426 -1.1418127 -1.1354869 -1.1157655 -0.3925679 -0.3318390 -0.0303055 -0.0226184 -0.0164168 0.0025820 0.0426926 0.0446768 0.1270170 0.1437353 0.1871847 0.2049875 0.2150401 0.2588002 0.2684501 0.3396404 0.3664799 0.3697170 0.3702073 0.3718133 0.5012798 0.5047908 0.5247150 0.5921701 0.7007458 0.7262059 0.7622275 0.7653549 0.7782106 0.7876966 0.8072219 0.8151828 0.8465433 0.8503627 0.8599323 0.9326682 0.9941708 1.0036683 1.0518276 1.0858765 1.0916331 1.1104744 1.1642466 1.2523446 1.2841818 1.2898881 1.3397268 1.3672332 1.4004405 1.4671116 1.4704687 1.5237342 1.5597924 1.6683775 1.6764558 1.6954901 1.7329863 1.7606321 1.8148077 1.8340057 1.9023620 1.9187729 1.9425477 1.9632082 1.9737471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 917.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1496.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 387.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.642 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.28571 0.41667 62 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894612 -3.4893805 -3.4854756 -3.4853954 -3.4809918 -3.4801080 -2.5403693 -2.5386604 -2.1099122 -2.1097931 -2.1091046 -2.1090798 -2.1086938 -2.1086264 -2.1086204 -2.1085660 -2.1071548 -2.1071374 -1.3771451 -1.3437086 -1.1447632 -1.1445334 -1.1418431 -1.1418156 -1.1354860 -1.1157593 -0.3926594 -0.3316576 -0.0306213 -0.0226180 -0.0163413 0.0026662 0.0426878 0.0446911 0.1266139 0.1418973 0.1891867 0.2048763 0.2156703 0.2589001 0.2684322 0.3395235 0.3664684 0.3697203 0.3702086 0.3717997 0.5044903 0.5049978 0.5234713 0.5922343 0.7036176 0.7230398 0.7605572 0.7625859 0.7759984 0.7897524 0.8020596 0.8173810 0.8459851 0.8524981 0.8586555 0.9402759 0.9884397 0.9984276 1.0523992 1.0844576 1.0962995 1.1094583 1.1651374 1.2630281 1.2874881 1.2896464 1.3607087 1.3788785 1.4120357 1.4315653 1.4735672 1.4845248 1.5566108 1.6745065 1.6774936 1.6980598 1.7346138 1.7663540 1.8142268 1.8253161 1.9091553 1.9334672 1.9460563 1.9659238 1.9738024 1.9870550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1228.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1400.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 392.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.550 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.28571 0.50000 63 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4894616 -3.4893809 -3.4854757 -3.4853955 -3.4809919 -3.4801096 -2.5403696 -2.5386608 -2.1099136 -2.1097945 -2.1091070 -2.1090814 -2.1087040 -2.1086375 -2.1086320 -2.1085786 -2.1071865 -2.1071478 -1.3771463 -1.3437092 -1.1447644 -1.1445342 -1.1418448 -1.1418244 -1.1354889 -1.1157643 -0.3926930 -0.3315915 -0.0307377 -0.0226188 -0.0163134 0.0026893 0.0426853 0.0446954 0.1264818 0.1412461 0.1898787 0.2048319 0.2158987 0.2589356 0.2684236 0.3394781 0.3664563 0.3697219 0.3702055 0.3717813 0.5050746 0.5060107 0.5226524 0.5922564 0.7051824 0.7212758 0.7600289 0.7616248 0.7747041 0.7911996 0.7999693 0.8180890 0.8457467 0.8534283 0.8579663 0.9429770 0.9848389 0.9981494 1.0526287 1.0839408 1.0976010 1.1091607 1.1653990 1.2657961 1.2895567 1.2898430 1.3719253 1.3877385 1.4064424 1.4342595 1.4563745 1.4746886 1.5554664 1.6737408 1.6820481 1.6974495 1.7352281 1.7692609 1.8139602 1.8206967 1.9112762 1.9405401 1.9477256 1.9690641 1.9736495 1.9767591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.620 382.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1582.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 491.967 Mflops Seclr4(Backtransform (CPU)) : 0.030 611.378 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.32143 0.00000 64 MATRIX SIZE 893 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4891791 -3.4890834 -3.4857801 -3.4856847 -3.4809259 -3.4801730 -2.5401538 -2.5386965 -2.1098648 -2.1097821 -2.1091238 -2.1090861 -2.1087201 -2.1086917 -2.1086703 -2.1085850 -2.1071772 -2.1071343 -1.3756675 -1.3473612 -1.1449646 -1.1442540 -1.1419697 -1.1419164 -1.1333788 -1.1163311 -0.3842037 -0.3321106 -0.0262013 -0.0183429 -0.0131297 0.0007965 0.0379476 0.0389097 0.1237367 0.1443977 0.1823841 0.2082599 0.2118638 0.2532559 0.2756317 0.3376630 0.3613353 0.3622706 0.3636394 0.3683194 0.4897577 0.5127816 0.5219112 0.5865338 0.6976900 0.7333483 0.7649995 0.7651917 0.7817416 0.7996186 0.8036113 0.8357657 0.8551251 0.8595018 0.8656685 0.8853652 1.0160671 1.0228716 1.0445534 1.0962418 1.0996120 1.1392622 1.1482947 1.1665053 1.2852278 1.2933795 1.3149293 1.3348023 1.4231193 1.4739720 1.5503099 1.5793911 1.6229728 1.6736498 1.6853549 1.6995197 1.7025308 1.7373965 1.7926471 1.8404221 1.8450385 1.9061729 1.9197662 1.9300065 1.9690389 1.9898538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2532.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1243.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 472.399 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.32143 0.08333 65 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891792 -3.4890837 -3.4857786 -3.4856838 -3.4809238 -3.4801723 -2.5401535 -2.5386962 -2.1098648 -2.1097862 -2.1091032 -2.1090695 -2.1086932 -2.1086650 -2.1086308 -2.1085702 -2.1071296 -2.1071230 -1.3756651 -1.3473621 -1.1449581 -1.1442541 -1.1419616 -1.1419081 -1.1333762 -1.1163258 -0.3842260 -0.3320665 -0.0262881 -0.0183384 -0.0130311 0.0008816 0.0378685 0.0389171 0.1234574 0.1435009 0.1834370 0.2082241 0.2120675 0.2532930 0.2756294 0.3376121 0.3613398 0.3622383 0.3636458 0.3682870 0.4902891 0.5128709 0.5224367 0.5865976 0.6976809 0.7330558 0.7626508 0.7678822 0.7796020 0.7990251 0.8055867 0.8363209 0.8496509 0.8592935 0.8594106 0.8978224 1.0086852 1.0274555 1.0440067 1.0919221 1.0992495 1.1398713 1.1487913 1.1770572 1.2860445 1.2931152 1.3168914 1.3358017 1.4208739 1.4749215 1.5490654 1.5641274 1.6255508 1.6524581 1.6944575 1.6991584 1.7208946 1.7363444 1.7978824 1.8399409 1.8503687 1.9061996 1.9197358 1.9330400 1.9668675 1.9898254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1078.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1476.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 552.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.537 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.32143 0.16667 66 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891790 -3.4890843 -3.4857780 -3.4856838 -3.4809243 -3.4801713 -2.5401533 -2.5386961 -2.1098675 -2.1097802 -2.1091028 -2.1090810 -2.1086959 -2.1086723 -2.1086143 -2.1085710 -2.1071414 -2.1071211 -1.3756647 -1.3473620 -1.1449478 -1.1442582 -1.1419600 -1.1419110 -1.1333835 -1.1163251 -0.3842874 -0.3319467 -0.0265302 -0.0183388 -0.0127635 0.0011008 0.0376474 0.0389306 0.1227041 0.1412599 0.1860777 0.2081240 0.2126187 0.2533778 0.2756133 0.3374485 0.3613364 0.3621498 0.3636449 0.3681609 0.4918825 0.5131053 0.5237078 0.5867058 0.6976666 0.7320673 0.7602176 0.7709736 0.7749153 0.7970995 0.8094285 0.8346298 0.8377568 0.8576263 0.8587981 0.9161035 0.9996452 1.0266239 1.0409233 1.0898698 1.0982316 1.1403653 1.1499761 1.2004758 1.2877591 1.2923367 1.3235359 1.3394980 1.4144745 1.4772783 1.5345371 1.5456668 1.5948691 1.6603436 1.6971288 1.7017679 1.7351713 1.7452683 1.8107080 1.8387038 1.8640037 1.9069133 1.9195309 1.9404713 1.9626053 1.9889768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1753.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1243.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 407.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.32143 0.25000 67 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891792 -3.4890844 -3.4857782 -3.4856839 -3.4809253 -3.4801713 -2.5401538 -2.5386962 -2.1098690 -2.1097847 -2.1091056 -2.1090834 -2.1087158 -2.1086685 -2.1086079 -2.1085684 -2.1071679 -2.1071245 -1.3756648 -1.3473641 -1.1449370 -1.1442592 -1.1419615 -1.1419240 -1.1333917 -1.1163262 -0.3843712 -0.3317831 -0.0268538 -0.0183392 -0.0123852 0.0013727 0.0373424 0.0389460 0.1217146 0.1385611 0.1892849 0.2079865 0.2133682 0.2534929 0.2755878 0.3372389 0.3613373 0.3620441 0.3636305 0.3679339 0.4944902 0.5134244 0.5250451 0.5868360 0.6978583 0.7304292 0.7578710 0.7699712 0.7742539 0.7940335 0.8132256 0.8210154 0.8398579 0.8569725 0.8578223 0.9326001 0.9934413 1.0162227 1.0383207 1.0954137 1.0969861 1.1402658 1.1515333 1.2269141 1.2893227 1.2913431 1.3353429 1.3482388 1.4053106 1.4803527 1.5007775 1.5412904 1.5536922 1.6753688 1.6936616 1.7108221 1.7363223 1.7622954 1.8267123 1.8355525 1.8802836 1.9091146 1.9199600 1.9429706 1.9688362 1.9851327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1540.342 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 393.279 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.472 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.32143 0.33333 68 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891795 -3.4890847 -3.4857783 -3.4856840 -3.4809257 -3.4801722 -2.5401539 -2.5386964 -2.1098705 -2.1097865 -2.1091110 -2.1090874 -2.1087233 -2.1086657 -2.1086164 -2.1085791 -2.1071639 -2.1071505 -1.3756644 -1.3473646 -1.1449299 -1.1442616 -1.1419634 -1.1419327 -1.1333970 -1.1163282 -0.3844549 -0.3316199 -0.0271681 -0.0183401 -0.0119904 0.0016111 0.0370382 0.0389604 0.1207789 0.1361482 0.1921613 0.2078468 0.2141128 0.2536054 0.2755609 0.3370437 0.3613335 0.3619578 0.3636146 0.3676514 0.4977032 0.5137426 0.5258100 0.5869681 0.6983562 0.7283268 0.7559840 0.7658644 0.7767247 0.7913882 0.8108838 0.8160508 0.8421457 0.8564862 0.8566661 0.9449489 0.9911054 1.0033257 1.0370525 1.0958172 1.1025043 1.1396039 1.1529111 1.2510473 1.2901073 1.2904358 1.3507524 1.3649443 1.3965556 1.4658468 1.4832093 1.5121588 1.5372560 1.6883769 1.6898936 1.7189182 1.7391920 1.7736360 1.8292231 1.8418836 1.8918272 1.9100251 1.9217932 1.9424347 1.9760320 1.9889334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1372.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 386.008 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.32143 0.41667 69 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891789 -3.4890846 -3.4857782 -3.4856838 -3.4809251 -3.4801716 -2.5401538 -2.5386960 -2.1098687 -2.1097877 -2.1091109 -2.1090852 -2.1087159 -2.1086497 -2.1086140 -2.1085747 -2.1071584 -2.1071364 -1.3756639 -1.3473641 -1.1449212 -1.1442603 -1.1419645 -1.1419362 -1.1333988 -1.1163214 -0.3845157 -0.3315002 -0.0273909 -0.0183371 -0.0116888 0.0017686 0.0368177 0.0389734 0.1201335 0.1345091 0.1941066 0.2077481 0.2146550 0.2536930 0.2755411 0.3369095 0.3613373 0.3619121 0.3636029 0.3674225 0.5005690 0.5139802 0.5258763 0.5870669 0.6990281 0.7263556 0.7548722 0.7632163 0.7768505 0.7922720 0.8035671 0.8177526 0.8440095 0.8557647 0.8562002 0.9521323 0.9916089 0.9937296 1.0363595 1.0950203 1.1073997 1.1387536 1.1538514 1.2695142 1.2891783 1.2898764 1.3702159 1.3779695 1.4027676 1.4320536 1.4721362 1.4851573 1.5345567 1.6870894 1.6981339 1.7232414 1.7420103 1.7831686 1.8197604 1.8526503 1.8983386 1.9078133 1.9252772 1.9449932 1.9650333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 729.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 469.148 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.32143 0.50000 70 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4891785 -3.4890849 -3.4857778 -3.4856840 -3.4809253 -3.4801724 -2.5401536 -2.5386958 -2.1098635 -2.1097836 -2.1091126 -2.1090834 -2.1087050 -2.1086344 -2.1086307 -2.1085772 -2.1071743 -2.1071439 -1.3756646 -1.3473633 -1.1449181 -1.1442609 -1.1419656 -1.1419375 -1.1333967 -1.1163218 -0.3845376 -0.3314565 -0.0274719 -0.0183379 -0.0115760 0.0018194 0.0367383 0.0389774 0.1199053 0.1339301 0.1947899 0.2077088 0.2148540 0.2537231 0.2755321 0.3368629 0.3613345 0.3618916 0.3636004 0.3673306 0.5017631 0.5140625 0.5257563 0.5871031 0.6993510 0.7255068 0.7545356 0.7622925 0.7762092 0.7950517 0.7992731 0.8182879 0.8447320 0.8553518 0.8561053 0.9544626 0.9897551 0.9926971 1.0361384 1.0947357 1.1090610 1.1383716 1.1541543 1.2782300 1.2868416 1.2896478 1.3754306 1.3930023 1.4053124 1.4290237 1.4399572 1.4858119 1.5336300 1.6860760 1.7021055 1.7241128 1.7431244 1.7888405 1.8134614 1.8564995 1.9011807 1.9060185 1.9275734 1.9461936 1.9597084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2086.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1251.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 475.624 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.35714 0.00000 71 MATRIX SIZE 883 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4888748 -3.4887661 -3.4861012 -3.4859953 -3.4808531 -3.4802396 -2.5399383 -2.5387500 -2.1098690 -2.1097898 -2.1091158 -2.1091106 -2.1086917 -2.1086716 -2.1086164 -2.1085768 -2.1071516 -2.1071410 -1.3739370 -1.3510191 -1.1449718 -1.1439813 -1.1421484 -1.1421082 -1.1312142 -1.1171482 -0.3759898 -0.3325382 -0.0232226 -0.0136508 -0.0093745 -0.0009188 0.0327995 0.0329472 0.1180487 0.1345076 0.1900010 0.2114698 0.2135412 0.2480282 0.2832657 0.3356576 0.3527580 0.3569565 0.3583412 0.3646881 0.4876126 0.5193502 0.5215301 0.5808163 0.6998961 0.7337335 0.7572444 0.7605474 0.7813853 0.8079516 0.8082489 0.8280652 0.8553695 0.8563905 0.8830082 0.8932344 0.9998275 1.0237991 1.0408950 1.1048208 1.1140871 1.1220773 1.1384774 1.1794227 1.3011310 1.3018345 1.3224029 1.3503202 1.4377762 1.4792166 1.5385628 1.5788858 1.6150111 1.6587051 1.6887224 1.7133349 1.7338185 1.7442245 1.7638887 1.8272415 1.8347828 1.8569204 1.8845879 1.9671676 1.9905794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 917.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1496.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 566.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.35714 0.08333 72 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4888748 -3.4887663 -3.4861017 -3.4859941 -3.4808539 -3.4802401 -2.5399381 -2.5387494 -2.1098414 -2.1097761 -2.1091272 -2.1091037 -2.1087097 -2.1086883 -2.1086297 -2.1085731 -2.1071400 -2.1071292 -1.3739364 -1.3510185 -1.1449680 -1.1439729 -1.1421509 -1.1421068 -1.1312185 -1.1171445 -0.3760026 -0.3325124 -0.0232737 -0.0136502 -0.0092397 -0.0008059 0.0326610 0.0329558 0.1177553 0.1338191 0.1908165 0.2114347 0.2137301 0.2480531 0.2832560 0.3355985 0.3527572 0.3569618 0.3582835 0.3645841 0.4882575 0.5199199 0.5216185 0.5808546 0.6998417 0.7334627 0.7559750 0.7622400 0.7797185 0.8072701 0.8091853 0.8285426 0.8516868 0.8551668 0.8733678 0.9082738 0.9964113 1.0241506 1.0399454 1.1024640 1.1046618 1.1350148 1.1389372 1.1862265 1.3013671 1.3018358 1.3239331 1.3506367 1.4354165 1.4793144 1.5378481 1.5615398 1.6156293 1.6464394 1.7114262 1.7120278 1.7362637 1.7387680 1.7755568 1.8282048 1.8327321 1.8608859 1.8874765 1.9661522 1.9865743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1274.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1349.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 570.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.35714 0.16667 73 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4888750 -3.4887678 -3.4861015 -3.4859942 -3.4808534 -3.4802400 -2.5399380 -2.5387499 -2.1098490 -2.1097887 -2.1091175 -2.1090957 -2.1087133 -2.1086857 -2.1086167 -2.1085793 -2.1071385 -2.1071256 -1.3739360 -1.3510202 -1.1449565 -1.1439788 -1.1421498 -1.1421050 -1.1312247 -1.1171464 -0.3760374 -0.3324407 -0.0234099 -0.0136502 -0.0088561 -0.0005087 0.0322763 0.0329645 0.1169606 0.1320357 0.1929287 0.2113441 0.2142365 0.2481202 0.2832368 0.3354599 0.3527504 0.3569476 0.3581450 0.3642845 0.4901212 0.5214007 0.5218686 0.5810021 0.6994696 0.7327451 0.7541337 0.7653691 0.7758036 0.8043585 0.8117683 0.8301271 0.8387195 0.8546495 0.8686221 0.9277672 0.9899005 1.0225145 1.0349629 1.0968372 1.1042874 1.1402610 1.1463053 1.2049702 1.3001420 1.3035558 1.3295286 1.3518866 1.4288070 1.4794861 1.5310966 1.5361593 1.5828717 1.6614919 1.7066584 1.7370757 1.7373530 1.7442432 1.7968454 1.8286642 1.8323183 1.8679644 1.8972214 1.9632743 1.9778110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1372.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 561.251 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.35714 0.25000 74 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4888747 -3.4887675 -3.4861014 -3.4859943 -3.4808543 -3.4802393 -2.5399382 -2.5387499 -2.1098492 -2.1097899 -2.1091198 -2.1090959 -2.1087271 -2.1086784 -2.1086090 -2.1085698 -2.1071631 -2.1071290 -1.3739360 -1.3510212 -1.1449450 -1.1439796 -1.1421578 -1.1421057 -1.1312331 -1.1171477 -0.3760848 -0.3323428 -0.0235958 -0.0136503 -0.0083019 -0.0001200 0.0317319 0.0329770 0.1158982 0.1297867 0.1956159 0.2112258 0.2149270 0.2482143 0.2832122 0.3352708 0.3527469 0.3569301 0.3579729 0.3638412 0.4929426 0.5222137 0.5232234 0.5811835 0.6989491 0.7316235 0.7524896 0.7689928 0.7714238 0.7999900 0.8141826 0.8250205 0.8324288 0.8539671 0.8672914 0.9445974 0.9851573 1.0159405 1.0281936 1.1003985 1.1039034 1.1419432 1.1528778 1.2293480 1.2985882 1.3055297 1.3409151 1.3557074 1.4194239 1.4791744 1.4980334 1.5344212 1.5423318 1.6796166 1.6990794 1.7416210 1.7500873 1.7604992 1.8212950 1.8258030 1.8368729 1.8753183 1.9106418 1.9579697 1.9726047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1628.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1266.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 577.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 892.585 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.35714 0.33333 75 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4888747 -3.4887676 -3.4861005 -3.4859942 -3.4808547 -3.4802392 -2.5399381 -2.5387499 -2.1098496 -2.1097861 -2.1091135 -2.1090946 -2.1087213 -2.1086698 -2.1086118 -2.1085783 -2.1071523 -2.1071459 -1.3739346 -1.3510211 -1.1449342 -1.1439819 -1.1421600 -1.1421055 -1.1312387 -1.1171491 -0.3761325 -0.3322452 -0.0237775 -0.0136491 -0.0077104 0.0002440 0.0311662 0.0329898 0.1148650 0.1277084 0.1981216 0.2111071 0.2156062 0.2483066 0.2831856 0.3350925 0.3527384 0.3569158 0.3578251 0.3633618 0.4961427 0.5225606 0.5247603 0.5813640 0.6984059 0.7303555 0.7512647 0.7676846 0.7724914 0.7958193 0.8138368 0.8158209 0.8348790 0.8531906 0.8668231 0.9550855 0.9854753 1.0060533 1.0242826 1.1036066 1.1068621 1.1434471 1.1561882 1.2527263 1.2971072 1.3069734 1.3575702 1.3661615 1.4096282 1.4647242 1.4782998 1.5015599 1.5333391 1.6926725 1.6935136 1.7483192 1.7584115 1.7747390 1.8210332 1.8431278 1.8468733 1.8779542 1.9213768 1.9484074 1.9807320 1.9811174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 404.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.35714 0.41667 76 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4888743 -3.4887678 -3.4861009 -3.4859943 -3.4808547 -3.4802396 -2.5399382 -2.5387499 -2.1098553 -2.1097874 -2.1091146 -2.1090963 -2.1087224 -2.1086651 -2.1086200 -2.1085812 -2.1071587 -2.1071535 -1.3739347 -1.3510218 -1.1449254 -1.1439820 -1.1421656 -1.1421071 -1.1312456 -1.1171497 -0.3761672 -0.3321736 -0.0239073 -0.0136480 -0.0072508 0.0004917 0.0307358 0.0329984 0.1141272 0.1262718 0.1998592 0.2110188 0.2160953 0.2483745 0.2831635 0.3349625 0.3527339 0.3568987 0.3577276 0.3629890 0.4987741 0.5228149 0.5256466 0.5814944 0.6979844 0.7292953 0.7505387 0.7652162 0.7745018 0.7948422 0.8051020 0.8166896 0.8367244 0.8525948 0.8666113 0.9585771 0.9899626 0.9981803 1.0221860 1.1034519 1.1118817 1.1444491 1.1573060 1.2701190 1.2960987 1.3068478 1.3757107 1.3872334 1.4037071 1.4333416 1.4623109 1.4772928 1.5329411 1.6885244 1.7021604 1.7539888 1.7625884 1.7881314 1.8136473 1.8506697 1.8709699 1.8719719 1.9283294 1.9330334 1.9695632 1.9998456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1409.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 398.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.35714 0.50000 77 MATRIX SIZE 884 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4888741 -3.4887675 -3.4861014 -3.4859944 -3.4808547 -3.4802384 -2.5399385 -2.5387496 -2.1098563 -2.1097967 -2.1091199 -2.1090959 -2.1087318 -2.1086622 -2.1086267 -2.1085684 -2.1071408 -2.1071300 -1.3739340 -1.3510223 -1.1449226 -1.1439807 -1.1421665 -1.1421085 -1.1312476 -1.1171452 -0.3761801 -0.3321473 -0.0239526 -0.0136461 -0.0070764 0.0005803 0.0305753 0.0330034 0.1138611 0.1257618 0.2004774 0.2109892 0.2162718 0.2483990 0.2831568 0.3349133 0.3527313 0.3568928 0.3577010 0.3628540 0.4998125 0.5229047 0.5259096 0.5815424 0.6978510 0.7288740 0.7502995 0.7643637 0.7749859 0.7979279 0.7989584 0.8169502 0.8374277 0.8524037 0.8665436 0.9591408 0.9930176 0.9946340 1.0214920 1.1034245 1.1136919 1.1448171 1.1574820 1.2770142 1.2957563 1.3060777 1.3911298 1.3970074 1.4065206 1.4260775 1.4287638 1.4768506 1.5328663 1.6870946 1.7051090 1.7562398 1.7635880 1.7979153 1.8062163 1.8566268 1.8655188 1.8843759 1.9220650 1.9308742 1.9661478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 387.322 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.269 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.39286 0.00000 78 MATRIX SIZE 883 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4885515 -3.4884324 -3.4864399 -3.4863235 -3.4807787 -3.4803116 -2.5397286 -2.5388245 -2.1098561 -2.1097902 -2.1091235 -2.1091177 -2.1087036 -2.1086796 -2.1086186 -2.1085759 -2.1071535 -2.1071345 -1.3719476 -1.3546036 -1.1448337 -1.1437011 -1.1424832 -1.1422752 -1.1290395 -1.1182287 -0.3678063 -0.3340732 -0.0201600 -0.0085885 -0.0052773 -0.0030415 0.0268256 0.0272920 0.1133214 0.1255157 0.1978298 0.2150477 0.2157661 0.2427899 0.2913254 0.3343072 0.3440016 0.3504848 0.3551135 0.3609393 0.4879474 0.5153006 0.5300847 0.5746951 0.7037627 0.7330774 0.7513354 0.7551304 0.7825260 0.8104357 0.8165501 0.8225190 0.8504411 0.8547892 0.9020678 0.9035136 0.9845526 1.0231939 1.0379741 1.0937389 1.1082403 1.1304214 1.1305810 1.1864853 1.3159299 1.3268724 1.3409673 1.3569301 1.4626561 1.4668961 1.5505523 1.5786644 1.6070077 1.6448135 1.6812963 1.7199040 1.7375761 1.7486023 1.7631206 1.7722952 1.8041223 1.8536308 1.8651145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1096.519 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 767.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 572.097 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.39286 0.08333 79 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885519 -3.4884338 -3.4864399 -3.4863228 -3.4807791 -3.4803122 -2.5397288 -2.5388242 -2.1098426 -2.1097884 -2.1091281 -2.1091187 -2.1087145 -2.1086927 -2.1086176 -2.1085853 -2.1071426 -2.1071310 -1.3719464 -1.3546042 -1.1448301 -1.1437004 -1.1424829 -1.1422755 -1.1290436 -1.1182291 -0.3678116 -0.3340594 -0.0201616 -0.0085906 -0.0051587 -0.0028969 0.0268319 0.0271249 0.1130235 0.1249648 0.1984641 0.2150153 0.2159564 0.2428070 0.2913140 0.3342623 0.3439981 0.3504920 0.3550333 0.3607958 0.4886343 0.5158975 0.5301800 0.5747521 0.7036432 0.7329575 0.7506397 0.7563480 0.7812122 0.8107722 0.8152217 0.8233026 0.8503582 0.8507672 0.8887389 0.9214319 0.9823828 1.0225824 1.0367182 1.0895211 1.1082827 1.1308860 1.1377609 1.1925142 1.3153392 1.3273747 1.3417088 1.3567988 1.4620066 1.4650426 1.5503498 1.5593867 1.6035609 1.6420977 1.7011614 1.7133333 1.7361126 1.7624231 1.7633374 1.7757799 1.8026615 1.8591202 1.8648288 1.9957661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1918.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1256.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 479.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.39286 0.16667 80 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885521 -3.4884333 -3.4864400 -3.4863224 -3.4807788 -3.4803119 -2.5397289 -2.5388240 -2.1098262 -2.1097914 -2.1091444 -2.1091164 -2.1087295 -2.1087088 -2.1086046 -2.1085822 -2.1071405 -2.1071295 -1.3719465 -1.3546056 -1.1448248 -1.1436954 -1.1424839 -1.1422757 -1.1290489 -1.1182314 -0.3678261 -0.3340208 -0.0201679 -0.0085886 -0.0048020 -0.0025131 0.0266522 0.0268410 0.1122107 0.1235092 0.2001400 0.2149461 0.2164838 0.2428562 0.2912979 0.3341553 0.3439890 0.3504794 0.3548275 0.3604004 0.4905892 0.5175016 0.5304370 0.5749059 0.7032583 0.7326864 0.7494975 0.7589508 0.7780017 0.8113743 0.8115540 0.8254696 0.8399062 0.8500838 0.8817194 0.9402226 0.9785031 1.0198547 1.0311616 1.0873648 1.1084954 1.1323328 1.1500785 1.2086612 1.3137099 1.3295511 1.3442287 1.3567330 1.4597536 1.4601853 1.5284011 1.5499135 1.5704978 1.6613303 1.7015077 1.7265654 1.7414457 1.7661927 1.7840637 1.7855833 1.8018751 1.8612323 1.8762677 1.9846257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1519.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1314.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 569.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.39286 0.25000 81 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885513 -3.4884337 -3.4864398 -3.4863225 -3.4807784 -3.4803114 -2.5397284 -2.5388240 -2.1098314 -2.1097888 -2.1091386 -2.1091125 -2.1087277 -2.1086874 -2.1086107 -2.1085721 -2.1071362 -2.1071265 -1.3719448 -1.3546057 -1.1448074 -1.1436990 -1.1424801 -1.1422760 -1.1290552 -1.1182319 -0.3678459 -0.3339676 -0.0201799 -0.0085881 -0.0042462 -0.0020116 0.0259670 0.0268500 0.1111162 0.1216244 0.2023275 0.2148472 0.2171920 0.2429255 0.2912674 0.3340157 0.3439775 0.3504641 0.3545677 0.3598444 0.4934296 0.5196029 0.5307958 0.5751368 0.7025915 0.7322918 0.7485651 0.7622978 0.7742102 0.8058310 0.8119835 0.8270713 0.8284777 0.8497726 0.8790994 0.9531685 0.9791144 1.0150076 1.0220930 1.0925365 1.1088678 1.1340869 1.1602732 1.2295587 1.3115843 1.3344192 1.3499514 1.3580943 1.4519252 1.4575499 1.4962570 1.5315713 1.5496435 1.6797283 1.6912001 1.7427687 1.7508979 1.7718520 1.7936641 1.8059496 1.8121515 1.8620881 1.8949773 1.9747685 1.9971720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1139.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1395.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 555.933 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.39286 0.33333 82 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885509 -3.4884338 -3.4864396 -3.4863226 -3.4807801 -3.4803112 -2.5397284 -2.5388242 -2.1098291 -2.1097899 -2.1091263 -2.1091055 -2.1087250 -2.1086747 -2.1086126 -2.1085778 -2.1071558 -2.1071411 -1.3719449 -1.3546060 -1.1447986 -1.1437011 -1.1424829 -1.1422725 -1.1290634 -1.1182372 -0.3678660 -0.3339146 -0.0202049 -0.0085857 -0.0036167 -0.0015359 0.0252317 0.0268591 0.1100373 0.1198407 0.2044099 0.2147490 0.2178879 0.2429922 0.2912410 0.3338734 0.3439654 0.3504470 0.3543302 0.3592532 0.4965048 0.5215793 0.5311566 0.5753664 0.7018383 0.7318222 0.7478298 0.7657870 0.7708725 0.8003475 0.8121288 0.8156424 0.8313151 0.8494320 0.8781187 0.9557183 0.9877997 1.0087884 1.0149498 1.1004270 1.1093401 1.1357177 1.1665072 1.2486495 1.3095301 1.3406762 1.3618375 1.3641025 1.4415894 1.4547452 1.4659724 1.4929453 1.5496587 1.6837275 1.6914114 1.7533445 1.7615288 1.7755101 1.8011243 1.8142789 1.8404439 1.8644215 1.9115995 1.9689762 1.9746193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1007.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 562.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.39286 0.41667 83 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885509 -3.4884340 -3.4864400 -3.4863227 -3.4807804 -3.4803118 -2.5397289 -2.5388244 -2.1098301 -2.1097991 -2.1091272 -2.1091084 -2.1087413 -2.1086852 -2.1086208 -2.1085863 -2.1071604 -2.1071542 -1.3719452 -1.3546079 -1.1447925 -1.1437018 -1.1424882 -1.1422743 -1.1290725 -1.1182446 -0.3678811 -0.3338759 -0.0202243 -0.0085843 -0.0031054 -0.0012001 0.0246545 0.0268652 0.1092578 0.1185893 0.2058815 0.2146761 0.2183844 0.2430405 0.2912180 0.3337653 0.3439560 0.3504319 0.3541686 0.3588103 0.4989227 0.5229262 0.5314207 0.5755274 0.7012217 0.7314391 0.7473611 0.7684710 0.7686444 0.7975689 0.8066893 0.8121008 0.8332372 0.8491642 0.8777238 0.9547188 0.9944591 1.0053268 1.0114175 1.1066950 1.1097628 1.1368162 1.1691590 1.2609660 1.3080757 1.3448201 1.3766558 1.3844078 1.4233514 1.4422689 1.4525195 1.4606296 1.5498057 1.6791927 1.6969884 1.7620292 1.7702171 1.7753089 1.8029437 1.8273145 1.8610213 1.8680478 1.9218889 1.9410179 1.9870172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1595.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 541.325 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.39286 0.50000 84 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4885511 -3.4884338 -3.4864406 -3.4863226 -3.4807796 -3.4803110 -2.5397285 -2.5388241 -2.1098301 -2.1098014 -2.1091253 -2.1091137 -2.1087257 -2.1086922 -2.1085974 -2.1085850 -2.1071409 -2.1071309 -1.3719445 -1.3546074 -1.1447854 -1.1437013 -1.1424820 -1.1422733 -1.1290729 -1.1182437 -0.3678861 -0.3338613 -0.0202310 -0.0085819 -0.0029057 -0.0010774 0.0244355 0.0268663 0.1089756 0.1181418 0.2064113 0.2146517 0.2185640 0.2430620 0.2912108 0.3337298 0.3439572 0.3504250 0.3541214 0.3586476 0.4998515 0.5233933 0.5315181 0.5755875 0.7010138 0.7313148 0.7471998 0.7678638 0.7695207 0.7980785 0.8021052 0.8121617 0.8339194 0.8490820 0.8776153 0.9541726 0.9950562 1.0059163 1.0105196 1.1090417 1.1099263 1.1372676 1.1697775 1.2650239 1.3075892 1.3460879 1.3961939 1.4004132 1.4121056 1.4149405 1.4508151 1.4516996 1.5498986 1.6776693 1.6985500 1.7669710 1.7732874 1.7736683 1.8029352 1.8365693 1.8550867 1.8845649 1.9246544 1.9254414 1.9967766 1.9971172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 554.042 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.42857 0.00000 85 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882129 -3.4880863 -3.4867894 -3.4866664 -3.4807022 -3.4803868 -2.5395297 -2.5389210 -2.1098285 -2.1097758 -2.1091285 -2.1091256 -2.1087212 -2.1086817 -2.1086083 -2.1086015 -2.1071282 -2.1071031 -1.3696865 -1.3580533 -1.1445675 -1.1434267 -1.1428868 -1.1424656 -1.1268952 -1.1195591 -0.3599329 -0.3368554 -0.0170897 -0.0055002 -0.0031961 -0.0007349 0.0206383 0.0215014 0.1102002 0.1182278 0.2050883 0.2173182 0.2189811 0.2376251 0.2997285 0.3337769 0.3351122 0.3446282 0.3529704 0.3574661 0.4902882 0.5102014 0.5383862 0.5681895 0.7092727 0.7315372 0.7471509 0.7494764 0.7851312 0.8068791 0.8235535 0.8246534 0.8450816 0.8511430 0.9118762 0.9248038 0.9721444 1.0196747 1.0362720 1.0665727 1.1106135 1.1239490 1.1454644 1.1846331 1.3339111 1.3347063 1.3562389 1.3911483 1.4366477 1.5060457 1.5744527 1.5771576 1.6001696 1.6302405 1.6722813 1.6959436 1.7063232 1.7385414 1.7474339 1.7508537 1.8082201 1.8513186 1.8760182 1.9933283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1191.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1386.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 555.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.42857 0.08333 86 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882131 -3.4880872 -3.4867891 -3.4866647 -3.4807015 -3.4803873 -2.5395299 -2.5389208 -2.1098213 -2.1097798 -2.1091317 -2.1091213 -2.1087161 -2.1086912 -2.1086066 -2.1085808 -2.1071356 -2.1071195 -1.3696870 -1.3580549 -1.1445638 -1.1434251 -1.1428839 -1.1424640 -1.1268985 -1.1195641 -0.3599334 -0.3368477 -0.0170354 -0.0053642 -0.0031931 -0.0006393 0.0206428 0.0213391 0.1098905 0.1177701 0.2055824 0.2175322 0.2189581 0.2376406 0.2997218 0.3337541 0.3351149 0.3446282 0.3528660 0.3573079 0.4909748 0.5108153 0.5384841 0.5682603 0.7091672 0.7316134 0.7468108 0.7502718 0.7841227 0.8067397 0.8229299 0.8244116 0.8451787 0.8477176 0.9036108 0.9358729 0.9714033 1.0198531 1.0345320 1.0650594 1.1108733 1.1245169 1.1502157 1.1902200 1.3340191 1.3342593 1.3554669 1.3917191 1.4357814 1.5049813 1.5574239 1.5741592 1.5922634 1.6338142 1.6862039 1.6911984 1.7111523 1.7416262 1.7488252 1.7591310 1.8105196 1.8558602 1.8743335 1.9885859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 557.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.42857 0.16667 87 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882132 -3.4880870 -3.4867892 -3.4866650 -3.4807013 -3.4803871 -2.5395299 -2.5389207 -2.1098201 -2.1097789 -2.1091313 -2.1091242 -2.1087295 -2.1086947 -2.1085963 -2.1085820 -2.1071416 -2.1071265 -1.3696872 -1.3580551 -1.1445554 -1.1434241 -1.1428823 -1.1424641 -1.1269056 -1.1195660 -0.3599346 -0.3368277 -0.0168953 -0.0049756 -0.0031941 -0.0003700 0.0206492 0.0208767 0.1090534 0.1165479 0.2069068 0.2181230 0.2189046 0.2376669 0.2997041 0.3336857 0.3351023 0.3446169 0.3525876 0.3568742 0.4929032 0.5124775 0.5387454 0.5684491 0.7089601 0.7317823 0.7462798 0.7521686 0.7815220 0.8063045 0.8181610 0.8266681 0.8385088 0.8452545 0.8961297 0.9470732 0.9742942 1.0177871 1.0288390 1.0664722 1.1115385 1.1259656 1.1607961 1.2046513 1.3320694 1.3362620 1.3540680 1.3932230 1.4334653 1.5015944 1.5263752 1.5594862 1.5734437 1.6493050 1.6819645 1.7013122 1.7253311 1.7501130 1.7554825 1.7786365 1.8181119 1.8678445 1.8712609 1.9776500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1434.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1298.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 409.801 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.42857 0.25000 88 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882131 -3.4880871 -3.4867897 -3.4866652 -3.4807012 -3.4803871 -2.5395303 -2.5389205 -2.1098205 -2.1097853 -2.1091497 -2.1091232 -2.1087401 -2.1087026 -2.1086076 -2.1085866 -2.1071350 -2.1071252 -1.3696859 -1.3580567 -1.1445477 -1.1434269 -1.1428812 -1.1424661 -1.1269127 -1.1195723 -0.3599370 -0.3368003 -0.0167181 -0.0044161 -0.0031921 0.0000245 0.0201949 0.0206548 0.1079195 0.1149369 0.2086638 0.2188294 0.2189201 0.2377064 0.2996716 0.3335948 0.3350826 0.3446001 0.3522238 0.3562726 0.4956491 0.5147217 0.5391018 0.5687031 0.7086652 0.7320551 0.7458258 0.7547074 0.7783399 0.8056128 0.8114625 0.8268722 0.8293658 0.8453375 0.8923795 0.9483540 0.9861843 1.0130662 1.0201628 1.0746216 1.1125113 1.1277856 1.1714972 1.2224408 1.3294433 1.3425379 1.3546418 1.3951768 1.4302039 1.4895014 1.5003885 1.5228906 1.5726059 1.6579149 1.6732452 1.7146214 1.7349484 1.7626021 1.7688306 1.8034915 1.8313098 1.8685262 1.8864166 1.9671176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 376.477 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.42857 0.33333 89 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882120 -3.4880872 -3.4867901 -3.4866649 -3.4807031 -3.4803864 -2.5395300 -2.5389208 -2.1098094 -2.1097888 -2.1091416 -2.1091221 -2.1087382 -2.1086864 -2.1086130 -2.1085785 -2.1071549 -2.1071384 -1.3696862 -1.3580568 -1.1445359 -1.1434247 -1.1428778 -1.1424657 -1.1269227 -1.1195816 -0.3599388 -0.3367729 -0.0165530 -0.0038207 -0.0031886 0.0004639 0.0194448 0.0206625 0.1067995 0.1133877 0.2103634 0.2187563 0.2196968 0.2377483 0.2996438 0.3335011 0.3350676 0.3445863 0.3518798 0.3556510 0.4985420 0.5169267 0.5394593 0.5689732 0.7083273 0.7323150 0.7455090 0.7575100 0.7754798 0.8047675 0.8048919 0.8159289 0.8318714 0.8455134 0.8907132 0.9461629 0.9965844 1.0086758 1.0147703 1.0849411 1.1135940 1.1295176 1.1787033 1.2375013 1.3269037 1.3559320 1.3612150 1.3970880 1.4269273 1.4588501 1.4790168 1.5000222 1.5720273 1.6602742 1.6666769 1.7258532 1.7407802 1.7766658 1.7788818 1.8309041 1.8465934 1.8715075 1.9045502 1.9637569 1.9781236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1287.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1312.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 401.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 892.933 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.42857 0.41667 90 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882125 -3.4880877 -3.4867903 -3.4866650 -3.4807035 -3.4803874 -2.5395301 -2.5389213 -2.1098114 -2.1097887 -2.1091342 -2.1091179 -2.1087409 -2.1087038 -2.1086200 -2.1085945 -2.1071583 -2.1071548 -1.3696865 -1.3580581 -1.1445298 -1.1434268 -1.1428795 -1.1424636 -1.1269312 -1.1195891 -0.3599403 -0.3367529 -0.0164376 -0.0033696 -0.0031877 0.0008276 0.0188429 0.0206649 0.1059856 0.1122873 0.2115745 0.2186983 0.2202554 0.2377749 0.2996229 0.3334298 0.3350544 0.3445731 0.3516379 0.3551902 0.5007550 0.5185091 0.5397252 0.5691712 0.7080820 0.7324711 0.7452690 0.7598536 0.7735248 0.8005220 0.8043277 0.8075683 0.8335471 0.8455940 0.8899532 0.9443383 0.9971980 1.0045394 1.0193825 1.0929759 1.1144344 1.1307049 1.1818709 1.2461079 1.3250634 1.3745093 1.3795644 1.3983614 1.4245017 1.4282164 1.4435946 1.4951803 1.5717053 1.6603826 1.6626739 1.7314087 1.7466441 1.7823017 1.7884088 1.8571738 1.8594850 1.8747544 1.9166717 1.9489590 1.9719785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.700 324.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 575.082 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.42857 0.50000 91 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882125 -3.4880875 -3.4867901 -3.4866647 -3.4807024 -3.4803864 -2.5395297 -2.5389208 -2.1098108 -2.1097881 -2.1091308 -2.1091183 -2.1087309 -2.1086994 -2.1085978 -2.1085845 -2.1071356 -2.1071302 -1.3696856 -1.3580573 -1.1445230 -1.1434256 -1.1428735 -1.1424624 -1.1269304 -1.1195853 -0.3599405 -0.3367451 -0.0163955 -0.0031995 -0.0031855 0.0009742 0.0186115 0.0206679 0.1056897 0.1118916 0.2120137 0.2186828 0.2204579 0.2377890 0.2996180 0.3334076 0.3350537 0.3445698 0.3515621 0.3550273 0.5015932 0.5190825 0.5398288 0.5692419 0.7080246 0.7325493 0.7451921 0.7608551 0.7728530 0.7996356 0.8039638 0.8041813 0.8341598 0.8456700 0.8897633 0.9436976 0.9962237 1.0029693 1.0225369 1.0959913 1.1147774 1.1311875 1.1826217 1.2486380 1.3244423 1.3944749 1.3951156 1.4041108 1.4095759 1.4117794 1.4236126 1.4938465 1.5716138 1.6602490 1.6613440 1.7328334 1.7493555 1.7826888 1.7931689 1.8674267 1.8709919 1.8726864 1.9208214 1.9344708 1.9797817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2079.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1247.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 474.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.46429 0.00000 92 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4878636 -3.4877318 -3.4871463 -3.4870183 -3.4806235 -3.4804653 -2.5393470 -2.5390410 -2.1098184 -2.1097812 -2.1091318 -2.1091282 -2.1087270 -2.1086985 -2.1086090 -2.1086020 -2.1071245 -2.1071147 -1.3671578 -1.3613205 -1.1442081 -1.1433325 -1.1431615 -1.1426774 -1.1248382 -1.1211296 -0.3526569 -0.3409316 -0.0140534 -0.0082086 0.0024834 0.0043007 0.0144673 0.0155916 0.1090125 0.1129926 0.2110856 0.2173226 0.2232441 0.2326079 0.3083958 0.3261667 0.3343426 0.3397753 0.3521809 0.3546378 0.4941526 0.5046092 0.5463812 0.5612989 0.7158786 0.7283212 0.7444990 0.7450835 0.7891353 0.8005385 0.8282703 0.8323180 0.8394410 0.8458667 0.9223388 0.9376937 0.9708481 1.0088220 1.0361046 1.0468665 1.1128184 1.1190812 1.1584722 1.1784145 1.3401486 1.3519719 1.3571041 1.4090717 1.4475172 1.5342437 1.5773036 1.5951433 1.6025962 1.6141128 1.6611823 1.6643393 1.6748370 1.6940045 1.7447929 1.7510516 1.8293861 1.8471850 1.9025123 1.9697276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1195.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 557.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.46429 0.08333 93 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878629 -3.4877328 -3.4871461 -3.4870169 -3.4806231 -3.4804648 -2.5393469 -2.5390406 -2.1098106 -2.1097865 -2.1091349 -2.1091260 -2.1087155 -2.1086881 -2.1086140 -2.1085873 -2.1071374 -2.1071162 -1.3671577 -1.3613197 -1.1442044 -1.1433288 -1.1431608 -1.1426775 -1.1248365 -1.1211298 -0.3526549 -0.3409266 -0.0139527 -0.0080660 0.0024849 0.0043208 0.0144695 0.0154694 0.1086881 0.1125986 0.2114789 0.2175795 0.2232284 0.2326144 0.3083888 0.3261647 0.3343310 0.3397776 0.3520544 0.3544840 0.4948218 0.5052347 0.5464748 0.5613785 0.7159120 0.7285345 0.7444023 0.7455497 0.7883559 0.8001908 0.8288825 0.8302304 0.8396837 0.8429621 0.9174089 0.9398067 0.9749930 1.0117427 1.0338231 1.0446978 1.1131908 1.1196222 1.1628914 1.1834999 1.3401151 1.3513066 1.3563186 1.4081685 1.4477125 1.5327932 1.5622010 1.5837100 1.6019055 1.6135975 1.6618287 1.6662304 1.6866630 1.7018703 1.7484961 1.7570962 1.8320144 1.8507812 1.9003198 1.9659441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2037.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 521.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.46429 0.16667 94 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878623 -3.4877320 -3.4871467 -3.4870168 -3.4806224 -3.4804640 -2.5393470 -2.5390402 -2.1098074 -2.1097914 -2.1091295 -2.1091278 -2.1087047 -2.1087010 -2.1085823 -2.1085796 -2.1071353 -2.1071271 -1.3671566 -1.3613213 -1.1441953 -1.1433224 -1.1431585 -1.1426748 -1.1248415 -1.1211370 -0.3526495 -0.3409151 -0.0136828 -0.0076637 0.0024901 0.0043803 0.0144762 0.0151152 0.1078073 0.1115379 0.2125355 0.2182767 0.2231964 0.2326253 0.3083728 0.3261556 0.3342987 0.3397666 0.3517088 0.3540545 0.4966780 0.5069451 0.5467284 0.5615988 0.7160710 0.7290958 0.7443594 0.7465899 0.7863604 0.7992236 0.8245341 0.8305624 0.8350697 0.8402778 0.9108601 0.9388815 0.9870500 1.0146414 1.0279955 1.0444788 1.1142343 1.1210294 1.1734238 1.1962938 1.3409793 1.3502635 1.3541601 1.4057750 1.4481667 1.5215594 1.5433876 1.5518816 1.6001822 1.6151997 1.6561064 1.6715178 1.7058622 1.7250406 1.7590156 1.7730064 1.8405056 1.8612058 1.8953591 1.9570409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 533.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.46429 0.25000 95 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878626 -3.4877324 -3.4871469 -3.4870171 -3.4806222 -3.4804638 -2.5393472 -2.5390401 -2.1098076 -2.1097926 -2.1091316 -2.1091290 -2.1087193 -2.1086970 -2.1085977 -2.1085831 -2.1071278 -2.1071214 -1.3671564 -1.3613212 -1.1441849 -1.1433167 -1.1431590 -1.1426770 -1.1248517 -1.1211424 -0.3526420 -0.3408992 -0.0133151 -0.0070883 0.0024903 0.0044758 0.0144801 0.0145922 0.1066165 0.1101247 0.2139453 0.2192175 0.2231463 0.2326332 0.3083427 0.3261331 0.3342499 0.3397517 0.3512460 0.3534606 0.4992830 0.5092922 0.5470767 0.5618933 0.7163925 0.7298990 0.7443884 0.7480520 0.7837982 0.7978865 0.8166905 0.8247640 0.8326031 0.8409380 0.9066203 0.9356774 0.9998962 1.0112239 1.0224515 1.0535113 1.1156349 1.1228256 1.1848491 1.2114036 1.3455459 1.3511917 1.3516030 1.4024596 1.4483866 1.4933830 1.5161897 1.5384676 1.5981225 1.6141881 1.6499753 1.6738477 1.7251528 1.7481914 1.7744385 1.7949322 1.8557136 1.8771069 1.8913409 1.9483711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1096.519 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 558.228 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.46429 0.33333 96 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878631 -3.4877324 -3.4871474 -3.4870174 -3.4806235 -3.4804647 -2.5393473 -2.5390406 -2.1098104 -2.1097913 -2.1091459 -2.1091300 -2.1087320 -2.1087182 -2.1086033 -2.1085878 -2.1071468 -2.1071438 -1.3671569 -1.3613221 -1.1441803 -1.1433159 -1.1431622 -1.1426767 -1.1248637 -1.1211551 -0.3526344 -0.3408834 -0.0129535 -0.0064845 0.0024920 0.0045980 0.0140109 0.0144816 0.1054380 0.1087469 0.2153189 0.2201377 0.2230973 0.2326430 0.3083145 0.3261082 0.3341972 0.3397345 0.3507907 0.3528592 0.5019661 0.5116447 0.5474224 0.5621913 0.7167676 0.7307277 0.7444118 0.7496514 0.7814436 0.7965932 0.8088358 0.8147334 0.8344021 0.8415779 0.9042790 0.9328681 1.0017150 1.0056457 1.0276024 1.0655926 1.1171322 1.1245902 1.1929080 1.2233043 1.3482455 1.3570960 1.3591826 1.3991155 1.4463011 1.4616948 1.4822588 1.5368209 1.5963042 1.6121798 1.6450099 1.6749520 1.7402152 1.7628114 1.7919755 1.8195574 1.8758411 1.8872250 1.8985265 1.9454228 1.9904331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 933.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 552.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.46429 0.41667 97 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878633 -3.4877333 -3.4871474 -3.4870167 -3.4806244 -3.4804654 -2.5393474 -2.5390412 -2.1098019 -2.1097975 -2.1091519 -2.1091291 -2.1087509 -2.1087237 -2.1086120 -2.1085990 -2.1071581 -2.1071569 -1.3671580 -1.3613234 -1.1441790 -1.1433174 -1.1431609 -1.1426790 -1.1248715 -1.1211622 -0.3526290 -0.3408718 -0.0126906 -0.0060209 0.0024932 0.0047129 0.0135409 0.0144865 0.1045832 0.1077590 0.2163079 0.2207960 0.2230631 0.2326502 0.3082935 0.3260905 0.3341569 0.3397207 0.3504683 0.3524192 0.5039960 0.5133697 0.5476828 0.5624088 0.7171419 0.7314222 0.7443673 0.7510054 0.7797978 0.7956352 0.8033725 0.8072460 0.8356620 0.8420079 0.9031199 0.9311741 0.9983492 1.0010042 1.0368277 1.0749981 1.1182236 1.1258384 1.1965765 1.2294415 1.3461131 1.3751620 1.3771983 1.3966666 1.4286003 1.4341362 1.4618664 1.5359447 1.5951478 1.6105172 1.6418900 1.6755437 1.7493166 1.7691843 1.8070636 1.8423283 1.8880843 1.8940254 1.9119905 1.9528239 1.9623230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 544.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.46429 0.50000 98 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4878628 -3.4877330 -3.4871471 -3.4870165 -3.4806234 -3.4804641 -2.5393466 -2.5390407 -2.1098000 -2.1097933 -2.1091342 -2.1091206 -2.1087333 -2.1087035 -2.1085973 -2.1085833 -2.1071350 -2.1071316 -1.3671568 -1.3613222 -1.1441683 -1.1433074 -1.1431597 -1.1426736 -1.1248699 -1.1211587 -0.3526267 -0.3408671 -0.0125884 -0.0058411 0.0024965 0.0047639 0.0133590 0.0144893 0.1042731 0.1074022 0.2166665 0.2210367 0.2230531 0.2326559 0.3082911 0.3260910 0.3341471 0.3397192 0.3503615 0.3522668 0.5047567 0.5140063 0.5477820 0.5624976 0.7173422 0.7317177 0.7443950 0.7516155 0.7792344 0.7953177 0.8016619 0.8043278 0.8361962 0.8422687 0.9028310 0.9306414 0.9969326 0.9993335 1.0406109 1.0785546 1.1186677 1.1263240 1.1974259 1.2310788 1.3453778 1.3946771 1.3958329 1.3994556 1.4048444 1.4099155 1.4586967 1.5356515 1.5948101 1.6099108 1.6409027 1.6757511 1.7523540 1.7707189 1.8133674 1.8531317 1.8894401 1.8994652 1.9177092 1.9500433 1.9601943 1.9921215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1522.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 562.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.50000 0.00000 99 MATRIX SIZE 888 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4875061 -3.4875061 -3.4873760 -3.4873760 -3.4805443 -3.4805443 -2.5391837 -2.5391837 -2.1098181 -2.1098181 -2.1091423 -2.1091423 -2.1087118 -2.1087118 -2.1086175 -2.1086175 -2.1071233 -2.1071233 -1.3643639 -1.3643639 -1.1437855 -1.1437855 -1.1429195 -1.1429195 -1.1229000 -1.1229000 -0.3462483 -0.3462483 -0.0110829 -0.0110829 0.0083870 0.0083870 0.0097892 0.0097892 0.1099215 0.1099215 0.2152661 0.2152661 0.2277923 0.2277923 0.3172320 0.3172320 0.3362972 0.3362972 0.3527879 0.3527879 0.4990846 0.4990846 0.5540241 0.5540241 0.7227099 0.7227099 0.7435657 0.7435657 0.7943373 0.7943373 0.8336985 0.8336985 0.8394234 0.8394234 0.9325971 0.9325971 0.9887471 0.9887471 1.0384995 1.0384995 1.1154617 1.1154617 1.1695382 1.1695382 1.3462830 1.3462830 1.3821647 1.3821647 1.5024224 1.5024224 1.5912697 1.5912697 1.6301186 1.6301186 1.6328498 1.6328498 1.6698296 1.6698296 1.7490068 1.7490068 1.8406264 1.8406264 1.9368538 1.9368538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 544.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.50000 0.08333 100 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4875057 -3.4875057 -3.4873742 -3.4873742 -3.4805435 -3.4805435 -2.5391831 -2.5391831 -2.1097992 -2.1097992 -2.1091319 -2.1091319 -2.1087046 -2.1087046 -2.1085948 -2.1085948 -2.1071332 -2.1071332 -1.3643633 -1.3643633 -1.1437813 -1.1437813 -1.1429093 -1.1429093 -1.1229006 -1.1229006 -0.3462450 -0.3462450 -0.0109491 -0.0109491 0.0083941 0.0083941 0.0097316 0.0097316 0.1095701 0.1095701 0.2155849 0.2155849 0.2277951 0.2277951 0.3172331 0.3172331 0.3362957 0.3362957 0.3526462 0.3526462 0.4997296 0.4997296 0.5541135 0.5541135 0.7228989 0.7228989 0.7436986 0.7436986 0.7938314 0.7938314 0.8341870 0.8341870 0.8369928 0.8369928 0.9301716 0.9301716 0.9938927 0.9938927 1.0357769 1.0357769 1.1159906 1.1159906 1.1741613 1.1741613 1.3458794 1.3458794 1.3813348 1.3813348 1.5016653 1.5016653 1.5778587 1.5778587 1.6280165 1.6280165 1.6315080 1.6315080 1.6845200 1.6845200 1.7537662 1.7537662 1.8435834 1.8435834 1.9340681 1.9340681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.50000 0.16667 101 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4875057 -3.4875057 -3.4873740 -3.4873740 -3.4805431 -3.4805431 -2.5391829 -2.5391829 -2.1097989 -2.1097989 -2.1091298 -2.1091298 -2.1087046 -2.1087046 -2.1085814 -2.1085814 -2.1071314 -2.1071314 -1.3643634 -1.3643634 -1.1437730 -1.1437730 -1.1429078 -1.1429078 -1.1229066 -1.1229066 -0.3462366 -0.3462366 -0.0105883 -0.0105883 0.0083995 0.0083995 0.0095656 0.0095656 0.1086181 0.1086181 0.2164360 0.2164360 0.2277833 0.2277833 0.3172179 0.3172179 0.3362801 0.3362801 0.3522458 0.3522458 0.5015053 0.5015053 0.5543540 0.5543540 0.7234232 0.7234232 0.7441136 0.7441136 0.7923551 0.7923551 0.8302786 0.8302786 0.8352748 0.8352748 0.9253711 0.9253711 1.0045007 1.0045007 1.0308595 1.0308595 1.1172323 1.1172323 1.1855649 1.1855649 1.3456668 1.3456668 1.3790094 1.3790094 1.4981932 1.4981932 1.5514929 1.5514929 1.6259577 1.6259577 1.6281831 1.6281831 1.7107326 1.7107326 1.7666932 1.7666932 1.8527208 1.8527208 1.9274737 1.9274737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 902.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 444.556 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.50000 0.25000 102 MATRIX SIZE 878 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4875061 -3.4875061 -3.4873742 -3.4873742 -3.4805428 -3.4805428 -2.5391830 -2.5391830 -2.1097995 -2.1097995 -2.1091309 -2.1091309 -2.1087084 -2.1087084 -2.1085885 -2.1085885 -2.1071207 -2.1071207 -1.3643633 -1.3643633 -1.1437647 -1.1437647 -1.1429091 -1.1429091 -1.1229140 -1.1229140 -0.3462250 -0.3462250 -0.0100792 -0.0100792 0.0084022 0.0084022 0.0093247 0.0093247 0.1073388 0.1073388 0.2175772 0.2175772 0.2277628 0.2277628 0.3171921 0.3171921 0.3362570 0.3362570 0.3517018 0.3517018 0.5039676 0.5039676 0.5546790 0.5546790 0.7242815 0.7242815 0.7446616 0.7446616 0.7904130 0.7904130 0.8212442 0.8212442 0.8366062 0.8366062 0.9212526 0.9212526 1.0084364 1.0084364 1.0339652 1.0339652 1.1189031 1.1189031 1.1985000 1.1985000 1.3484708 1.3484708 1.3758127 1.3758127 1.4866381 1.4866381 1.5292565 1.5292565 1.6243338 1.6243338 1.6243695 1.6243695 1.7341895 1.7341895 1.7853107 1.7853107 1.8682164 1.8682164 1.9212939 1.9212939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 447.124 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.50000 0.33333 103 MATRIX SIZE 884 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4875065 -3.4875065 -3.4873746 -3.4873746 -3.4805440 -3.4805440 -2.5391833 -2.5391833 -2.1098004 -2.1098004 -2.1091330 -2.1091330 -2.1087240 -2.1087240 -2.1085986 -2.1085986 -2.1071456 -2.1071456 -1.3643640 -1.3643640 -1.1437615 -1.1437615 -1.1429099 -1.1429099 -1.1229273 -1.1229273 -0.3462135 -0.3462135 -0.0095555 -0.0095555 0.0084035 0.0084035 0.0090651 0.0090651 0.1060798 0.1060798 0.2186949 0.2186949 0.2277406 0.2277406 0.3171647 0.3171647 0.3362298 0.3362298 0.3511592 0.3511592 0.5064713 0.5064713 0.5550077 0.5550077 0.7252338 0.7252338 0.7452092 0.7452092 0.7885749 0.7885749 0.8122648 0.8122648 0.8378119 0.8378119 0.9185439 0.9185439 1.0037936 1.0037936 1.0457243 1.0457243 1.1205966 1.1205966 1.2080804 1.2080804 1.3578948 1.3578948 1.3726066 1.3726066 1.4619801 1.4619801 1.5196530 1.5196530 1.6210709 1.6210709 1.6230574 1.6230574 1.7500011 1.7500011 1.8064881 1.8064881 1.8871263 1.8871263 1.9199713 1.9199713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 413.039 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.50000 0.41667 104 MATRIX SIZE 884 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4875063 -3.4875063 -3.4873743 -3.4873743 -3.4805444 -3.4805444 -2.5391833 -2.5391833 -2.1097978 -2.1097978 -2.1091297 -2.1091297 -2.1087252 -2.1087252 -2.1085983 -2.1085983 -2.1071583 -2.1071583 -1.3643648 -1.3643648 -1.1437569 -1.1437569 -1.1429087 -1.1429087 -1.1229345 -1.1229345 -0.3462049 -0.3462049 -0.0091567 -0.0091567 0.0084064 0.0084064 0.0088631 0.0088631 0.1051707 0.1051707 0.2194988 0.2194988 0.2277287 0.2277287 0.3171477 0.3171477 0.3362107 0.3362107 0.3507693 0.3507693 0.5083367 0.5083367 0.5552551 0.5552551 0.7261169 0.7261169 0.7456006 0.7456006 0.7872669 0.7872669 0.8057473 0.8057473 0.8387042 0.8387042 0.9171095 0.9171095 0.9993391 0.9993391 1.0557688 1.0557688 1.1218277 1.1218277 1.2126513 1.2126513 1.3703047 1.3703047 1.3757422 1.3757422 1.4319748 1.4319748 1.5168187 1.5168187 1.6189836 1.6189836 1.6221721 1.6221721 1.7582001 1.7582001 1.8253220 1.8253220 1.8991167 1.8991167 1.9287625 1.9287625 1.9806354 1.9806354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 580.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 545.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 898.674 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.50000 0.50000 105 MATRIX SIZE 884 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4875068 -3.4875068 -3.4873738 -3.4873738 -3.4805440 -3.4805440 -2.5391832 -2.5391832 -2.1097882 -2.1097882 -2.1091507 -2.1091507 -2.1087427 -2.1087427 -2.1085968 -2.1085968 -2.1071302 -2.1071302 -1.3643642 -1.3643642 -1.1437601 -1.1437601 -1.1429065 -1.1429065 -1.1229326 -1.1229326 -0.3462015 -0.3462015 -0.0090102 -0.0090102 0.0084090 0.0084090 0.0087871 0.0087871 0.1048403 0.1048403 0.2197947 0.2197947 0.2277255 0.2277255 0.3171430 0.3171430 0.3362015 0.3362015 0.3506313 0.3506313 0.5090358 0.5090358 0.5553320 0.5553320 0.7265260 0.7265260 0.7457181 0.7457181 0.7868418 0.7868418 0.8034153 0.8034153 0.8389089 0.8389089 0.9166688 0.9166688 0.9976746 0.9976746 1.0595628 1.0595628 1.1223399 1.1223399 1.2137750 1.2137750 1.3694064 1.3694064 1.3960302 1.3960302 1.4075678 1.4075678 1.5161893 1.5161893 1.6181625 1.6181625 1.6218577 1.6218577 1.7606634 1.7606634 1.8335438 1.8335438 1.9016661 1.9016661 1.9366279 1.9366279 1.9698216 1.9698216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2248.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1249.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 565.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.03571 0.00000 106 MATRIX SIZE 877 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906170 -3.4905185 -3.4843037 -3.4842068 -3.4812574 -3.4798624 -2.5413709 -2.5386594 -2.1099267 -2.1097786 -2.1090079 -2.1089989 -2.1086522 -2.1086352 -2.1085595 -2.1085568 -2.1071718 -2.1071536 -1.3819161 -1.3263594 -1.1459225 -1.1452418 -1.1417096 -1.1416251 -1.1415449 -1.1165455 -0.4260613 -0.3418494 -0.0398653 -0.0381354 -0.0331402 0.0032961 0.0671616 0.0699554 0.1125927 0.1576417 0.1938329 0.1963566 0.2396284 0.2786565 0.2820862 0.3507865 0.3764182 0.3979913 0.4166988 0.4178558 0.4494205 0.5027878 0.6062309 0.6063009 0.6811113 0.6814393 0.7224135 0.7293551 0.7800817 0.7979305 0.8142618 0.8649918 0.8669909 0.8676433 0.8737137 0.8783116 0.9311458 0.9361184 1.0177578 1.0218190 1.0281515 1.1792157 1.2106953 1.2550980 1.2727167 1.2759477 1.4075889 1.4215555 1.4504775 1.4576877 1.4769629 1.4974450 1.5077157 1.5767968 1.6119015 1.6836605 1.7206603 1.7260417 1.7307880 1.7943435 1.8052139 1.8137634 1.8430350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2279.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1221.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 477.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.03571 0.08333 107 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906170 -3.4905185 -3.4843045 -3.4842073 -3.4812576 -3.4798624 -2.5413710 -2.5386599 -2.1099433 -2.1097888 -2.1090087 -2.1090009 -2.1086578 -2.1086376 -2.1085667 -2.1085575 -2.1071726 -2.1071572 -1.3819159 -1.3263594 -1.1459257 -1.1452438 -1.1417166 -1.1416275 -1.1415467 -1.1165398 -0.4261632 -0.3416246 -0.0398952 -0.0381372 -0.0339481 0.0032843 0.0672163 0.0699632 0.1138769 0.1572102 0.1938164 0.1963031 0.2396264 0.2787203 0.2821148 0.3508964 0.3770474 0.3979833 0.4167219 0.4178943 0.4494301 0.5009708 0.6057927 0.6067859 0.6807454 0.6830752 0.7224444 0.7300955 0.7798480 0.7967907 0.8145026 0.8613132 0.8644387 0.8722999 0.8730492 0.8792980 0.9322144 0.9351125 1.0167653 1.0219013 1.0272220 1.1835181 1.2058599 1.2560870 1.2598639 1.2986587 1.4068632 1.4224163 1.4493076 1.4593505 1.4776363 1.4965899 1.5079303 1.5582554 1.6228306 1.6815476 1.7156233 1.7294280 1.7322354 1.7947759 1.8006175 1.8110716 1.8467744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 522.201 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.03571 0.16667 108 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906164 -3.4905178 -3.4843045 -3.4842075 -3.4812575 -3.4798615 -2.5413706 -2.5386597 -2.1099399 -2.1097912 -2.1090038 -2.1090003 -2.1086403 -2.1086349 -2.1085622 -2.1085589 -2.1071682 -2.1071541 -1.3819151 -1.3263583 -1.1459244 -1.1452422 -1.1417301 -1.1416241 -1.1415472 -1.1165183 -0.4264396 -0.3410096 -0.0400226 -0.0381363 -0.0360487 0.0032614 0.0673604 0.0699890 0.1174758 0.1559050 0.1937763 0.1961623 0.2396262 0.2788987 0.2822081 0.3512024 0.3788396 0.3979796 0.4167841 0.4180111 0.4494558 0.4961175 0.6045949 0.6079007 0.6790494 0.6886409 0.7225378 0.7320429 0.7792590 0.7935618 0.8151577 0.8553421 0.8632525 0.8692965 0.8782375 0.8817794 0.9319470 0.9353776 1.0140361 1.0218645 1.0246940 1.1899629 1.2012866 1.2555122 1.2587632 1.3280367 1.4050675 1.4247855 1.4478076 1.4622198 1.4785396 1.4938365 1.5086622 1.5260106 1.6349488 1.6760829 1.7099140 1.7259331 1.7399605 1.7903864 1.7968914 1.8039370 1.8529718 1.9744017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1111.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1400.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 583.523 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.03571 0.25000 109 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906164 -3.4905184 -3.4843046 -3.4842080 -3.4812589 -3.4798616 -2.5413708 -2.5386601 -2.1099401 -2.1097986 -2.1090113 -2.1090049 -2.1086520 -2.1086467 -2.1085741 -2.1085658 -2.1071665 -2.1071517 -1.3819151 -1.3263588 -1.1459284 -1.1452421 -1.1417585 -1.1416255 -1.1415487 -1.1164968 -0.4268123 -0.3401716 -0.0406518 -0.0383645 -0.0381390 0.0032267 0.0675291 0.0700232 0.1227310 0.1536859 0.1937207 0.1959605 0.2396236 0.2791408 0.2823309 0.3516202 0.3814695 0.3979747 0.4168653 0.4181630 0.4494812 0.4896508 0.6029458 0.6090135 0.6769555 0.6967627 0.7226341 0.7344533 0.7784253 0.7887296 0.8159830 0.8499966 0.8620003 0.8656131 0.8828767 0.8847403 0.9267836 0.9400992 1.0098497 1.0211713 1.0212696 1.1798936 1.2211265 1.2565478 1.2623451 1.3574550 1.4028104 1.4282243 1.4475063 1.4643663 1.4695444 1.4904591 1.5004681 1.5096411 1.6402818 1.6688528 1.7058963 1.7215742 1.7439158 1.7801519 1.7945160 1.7992070 1.8529375 1.9527893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 565.452 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.03571 0.33333 110 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906153 -3.4905170 -3.4843044 -3.4842078 -3.4812601 -3.4798605 -2.5413707 -2.5386597 -2.1099131 -2.1097997 -2.1090197 -2.1090047 -2.1086515 -2.1086415 -2.1085700 -2.1085659 -2.1071610 -2.1071449 -1.3819163 -1.3263565 -1.1459204 -1.1452428 -1.1417793 -1.1416245 -1.1415514 -1.1164756 -0.4271795 -0.3393346 -0.0426124 -0.0392296 -0.0381353 0.0031968 0.0676799 0.0700595 0.1288298 0.1505338 0.1936724 0.1957698 0.2396217 0.2793849 0.2824567 0.3520485 0.3843643 0.3979750 0.4169519 0.4183104 0.4495157 0.4832594 0.6013095 0.6097672 0.6751309 0.7057085 0.7225692 0.7366414 0.7775923 0.7836078 0.8168446 0.8460124 0.8610188 0.8621836 0.8869164 0.8875586 0.9208891 0.9455316 1.0050539 1.0178660 1.0199077 1.1707864 1.2468457 1.2621696 1.2658602 1.3780136 1.4003673 1.4324137 1.4434612 1.4486024 1.4651069 1.4912478 1.4921424 1.5106694 1.6393996 1.6621331 1.7049998 1.7177756 1.7425140 1.7712498 1.7852346 1.8014883 1.8429346 1.9545094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 406.326 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.03571 0.41667 111 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906159 -3.4905171 -3.4843046 -3.4842080 -3.4812604 -3.4798593 -2.5413705 -2.5386600 -2.1099116 -2.1098059 -2.1090209 -2.1090053 -2.1086548 -2.1086240 -2.1085723 -2.1085710 -2.1071509 -2.1071316 -1.3819159 -1.3263571 -1.1459221 -1.1452431 -1.1417884 -1.1416228 -1.1415544 -1.1164576 -0.4274450 -0.3387234 -0.0444521 -0.0393957 -0.0381370 0.0031738 0.0677754 0.0700842 0.1349671 0.1464916 0.1936359 0.1956312 0.2396204 0.2795614 0.2825407 0.3523676 0.3866969 0.3979714 0.4170164 0.4184158 0.4495415 0.4785503 0.6001061 0.6101404 0.6738738 0.7132577 0.7220404 0.7381218 0.7770393 0.7796536 0.8174695 0.8435042 0.8596545 0.8604419 0.8894916 0.8898070 0.9160885 0.9501812 1.0007808 1.0153943 1.0186961 1.1652435 1.2568225 1.2683734 1.2873520 1.3686285 1.3991443 1.4335334 1.4374495 1.4504629 1.4645567 1.4861592 1.4949076 1.5114447 1.6354052 1.6572030 1.7068259 1.7154743 1.7374629 1.7651681 1.7784503 1.8029006 1.8323237 1.9711025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 448.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.03571 0.50000 112 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906154 -3.4905172 -3.4843042 -3.4842083 -3.4812605 -3.4798594 -2.5413702 -2.5386603 -2.1099102 -2.1098034 -2.1090136 -2.1090060 -2.1086199 -2.1086184 -2.1085888 -2.1085720 -2.1071928 -2.1071317 -1.3819170 -1.3263570 -1.1459219 -1.1452439 -1.1417869 -1.1416199 -1.1415518 -1.1164632 -0.4275415 -0.3385002 -0.0451423 -0.0394284 -0.0381362 0.0031613 0.0678085 0.0700934 0.1393275 0.1428881 0.1936293 0.1955771 0.2396199 0.2796215 0.2825746 0.3524755 0.3875974 0.3979705 0.4170398 0.4184546 0.4495555 0.4768100 0.5996749 0.6102522 0.6734353 0.7168008 0.7211854 0.7386371 0.7769246 0.7779904 0.8176959 0.8426455 0.8587059 0.8601500 0.8904132 0.8908862 0.9142249 0.9521174 0.9990063 1.0144620 1.0182003 1.1633233 1.2581598 1.2693080 1.3101955 1.3481112 1.3989886 1.4342218 1.4409838 1.4514867 1.4640876 1.4839142 1.4962130 1.5117372 1.6331408 1.6554568 1.7081956 1.7146608 1.7343038 1.7630418 1.7759627 1.8032770 1.8284287 1.9842289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1251.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 393.972 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.269 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.07143 0.00000 113 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906071 -3.4904113 -3.4844127 -3.4842198 -3.4812437 -3.4798750 -2.5413137 -2.5386537 -2.1099355 -2.1097977 -2.1090369 -2.1090169 -2.1086555 -2.1086371 -2.1085699 -2.1085566 -2.1071797 -2.1071574 -1.3817148 -1.3273793 -1.1459970 -1.1445936 -1.1419273 -1.1416101 -1.1415819 -1.1163289 -0.4242609 -0.3411126 -0.0400644 -0.0366839 -0.0321289 0.0034102 0.0641548 0.0695645 0.1154824 0.1586330 0.1911109 0.1968858 0.2410969 0.2725967 0.2807922 0.3511453 0.3765284 0.3965863 0.4097842 0.4123697 0.4542200 0.5061864 0.5877207 0.6054576 0.6861308 0.6910593 0.7268884 0.7418111 0.7812004 0.7984570 0.8108055 0.8572792 0.8631106 0.8655471 0.8734459 0.8776663 0.9352544 0.9496449 1.0192247 1.0203417 1.0329988 1.1878170 1.1937404 1.2494600 1.2716020 1.2805736 1.3822501 1.4167955 1.4404367 1.4451578 1.4970659 1.5130913 1.5222815 1.5908585 1.6220342 1.6888807 1.7112865 1.7274772 1.7362428 1.7888090 1.8018555 1.8184528 1.8610852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 952.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 779.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 486.616 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.07143 0.08333 114 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906066 -3.4904105 -3.4844126 -3.4842201 -3.4812437 -3.4798746 -2.5413137 -2.5386535 -2.1099332 -2.1098015 -2.1090368 -2.1090010 -2.1086542 -2.1086372 -2.1085666 -2.1085590 -2.1071775 -2.1071523 -1.3817145 -1.3273781 -1.1459933 -1.1445927 -1.1419266 -1.1416137 -1.1415840 -1.1163222 -0.4243585 -0.3408982 -0.0401082 -0.0366947 -0.0328613 0.0034011 0.0642545 0.0695785 0.1166428 0.1581702 0.1911500 0.1968319 0.2411001 0.2726786 0.2808165 0.3512410 0.3771347 0.3965849 0.4098215 0.4124034 0.4542365 0.5043666 0.5878840 0.6055447 0.6855970 0.6932924 0.7269889 0.7420531 0.7806810 0.7973126 0.8114010 0.8529647 0.8626255 0.8681531 0.8736139 0.8786471 0.9361878 0.9479287 1.0194273 1.0205748 1.0320669 1.1837274 1.1984883 1.2488644 1.2619485 1.2996562 1.3818209 1.4178164 1.4385144 1.4478010 1.4973436 1.5133933 1.5209772 1.5718311 1.6328411 1.6867163 1.7099365 1.7302815 1.7348807 1.7887987 1.8004636 1.8140051 1.8652710 1.9999968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3850.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1237.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 483.877 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.07143 0.16667 115 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906062 -3.4904107 -3.4844128 -3.4842203 -3.4812438 -3.4798743 -2.5413136 -2.5386536 -2.1099304 -2.1098085 -2.1090433 -2.1090047 -2.1086540 -2.1086474 -2.1085763 -2.1085598 -2.1071758 -2.1071495 -1.3817139 -1.3273779 -1.1459953 -1.1445941 -1.1419273 -1.1416282 -1.1415857 -1.1163045 -0.4246235 -0.3403127 -0.0402859 -0.0367612 -0.0347279 0.0033763 0.0644989 0.0696172 0.1199131 0.1567754 0.1912531 0.1966801 0.2410971 0.2728992 0.2808868 0.3515031 0.3788499 0.3965814 0.4099183 0.4124971 0.4542803 0.4995688 0.5878846 0.6059240 0.6851801 0.6985376 0.7272370 0.7427113 0.7793205 0.7940586 0.8126837 0.8465307 0.8610124 0.8671255 0.8775907 0.8810970 0.9388109 0.9433705 1.0167907 1.0235163 1.0295196 1.1752640 1.2106156 1.2471469 1.2593817 1.3275328 1.3807769 1.4206371 1.4361610 1.4520312 1.4959547 1.5133274 1.5172120 1.5423487 1.6409391 1.6807830 1.7090358 1.7295710 1.7369178 1.7867236 1.7982118 1.8057764 1.8717265 1.9721320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2927.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1254.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 571.216 Mflops Seclr4(Backtransform (CPU)) : 0.020 889.111 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.07143 0.25000 116 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906063 -3.4904107 -3.4844131 -3.4842208 -3.4812451 -3.4798743 -2.5413137 -2.5386540 -2.1099344 -2.1098192 -2.1090459 -2.1090076 -2.1086629 -2.1086447 -2.1085780 -2.1085696 -2.1071627 -2.1071515 -1.3817140 -1.3273778 -1.1459986 -1.1445970 -1.1419276 -1.1416513 -1.1415867 -1.1162852 -0.4249808 -0.3395150 -0.0408384 -0.0373990 -0.0363272 0.0033398 0.0647899 0.0696687 0.1247392 0.1544495 0.1913975 0.1964752 0.2410949 0.2732015 0.2809837 0.3518649 0.3813423 0.3965732 0.4100447 0.4126244 0.4543396 0.4933120 0.5871235 0.6066228 0.6852462 0.7055972 0.7276003 0.7436048 0.7775846 0.7892980 0.8143121 0.8410041 0.8584388 0.8640975 0.8825833 0.8842779 0.9366045 0.9433580 1.0127766 1.0259489 1.0263290 1.1660315 1.2288740 1.2482734 1.2617263 1.3556425 1.3801276 1.4246756 1.4342641 1.4560667 1.4794655 1.5112368 1.5165270 1.5241535 1.6381321 1.6729539 1.7114884 1.7244613 1.7406095 1.7807756 1.7912184 1.8049249 1.8704355 1.9554569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1292.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1342.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 408.108 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.07143 0.33333 117 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906058 -3.4904102 -3.4844130 -3.4842208 -3.4812454 -3.4798731 -2.5413134 -2.5386539 -2.1099237 -2.1098211 -2.1090400 -2.1090091 -2.1086442 -2.1086350 -2.1085745 -2.1085663 -2.1071593 -2.1071440 -1.3817138 -1.3273766 -1.1459975 -1.1445956 -1.1419236 -1.1416696 -1.1415863 -1.1162603 -0.4253330 -0.3387183 -0.0421753 -0.0385368 -0.0365299 0.0033087 0.0650431 0.0697215 0.1304189 0.1512045 0.1915526 0.1962765 0.2410930 0.2735039 0.2810840 0.3522349 0.3840539 0.3965707 0.4101682 0.4127542 0.4544016 0.4872558 0.5858355 0.6073298 0.6855168 0.7132014 0.7279487 0.7445241 0.7759983 0.7843756 0.8158877 0.8369733 0.8548097 0.8619799 0.8860917 0.8881742 0.9302032 0.9481663 1.0081406 1.0227266 1.0276213 1.1585832 1.2418533 1.2593427 1.2687873 1.3723004 1.3836977 1.4289053 1.4308203 1.4532969 1.4596155 1.5135683 1.5150057 1.5184343 1.6281464 1.6653843 1.7165561 1.7201312 1.7421083 1.7722174 1.7816253 1.8081151 1.8595525 1.9592121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 930.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 394.274 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.07143 0.41667 118 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906057 -3.4904098 -3.4844133 -3.4842209 -3.4812465 -3.4798715 -2.5413131 -2.5386544 -2.1099258 -2.1098277 -2.1090430 -2.1090176 -2.1086418 -2.1086206 -2.1085753 -2.1085651 -2.1071530 -2.1071370 -1.3817142 -1.3273772 -1.1460017 -1.1445963 -1.1419206 -1.1416783 -1.1415877 -1.1162470 -0.4255876 -0.3381365 -0.0436458 -0.0389407 -0.0365609 0.0032847 0.0652054 0.0697574 0.1362584 0.1471005 0.1916701 0.1961348 0.2410912 0.2737204 0.2811512 0.3525157 0.3861979 0.3965655 0.4102500 0.4128512 0.4544517 0.4828725 0.5846951 0.6077852 0.6857188 0.7194063 0.7280546 0.7452172 0.7749365 0.7806300 0.8170476 0.8343506 0.8514918 0.8609451 0.8881827 0.8913178 0.9252696 0.9523570 1.0041048 1.0202767 1.0280996 1.1539631 1.2447851 1.2645341 1.2956902 1.3728078 1.3754882 1.4294788 1.4332758 1.4434521 1.4621332 1.5095600 1.5171173 1.5189835 1.6172320 1.6599369 1.7165993 1.7230289 1.7440653 1.7613673 1.7743701 1.8098396 1.8498960 1.9749233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 933.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1522.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 395.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.112 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.07143 0.50000 119 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906055 -3.4904100 -3.4844130 -3.4842208 -3.4812465 -3.4798709 -2.5413130 -2.5386544 -2.1099138 -2.1098276 -2.1090459 -2.1090234 -2.1086231 -2.1086215 -2.1085786 -2.1085625 -2.1071598 -2.1071390 -1.3817143 -1.3273770 -1.1460014 -1.1445965 -1.1419196 -1.1416785 -1.1415872 -1.1162442 -0.4256801 -0.3379235 -0.0442365 -0.0390315 -0.0365658 0.0032763 0.0652626 0.0697701 0.1408145 0.1431731 0.1917161 0.1960775 0.2410889 0.2738002 0.2811756 0.3526191 0.3870229 0.3965670 0.4102806 0.4128864 0.4544686 0.4812685 0.5842478 0.6079359 0.6858105 0.7219771 0.7279174 0.7454884 0.7746452 0.7791125 0.8174759 0.8333951 0.8501755 0.8606090 0.8890137 0.8924937 0.9234031 0.9540978 1.0024728 1.0193703 1.0281805 1.1523901 1.2454804 1.2655570 1.3180558 1.3541805 1.3741815 1.4322619 1.4366259 1.4411471 1.4634398 1.5071753 1.5188720 1.5192316 1.6122766 1.6580186 1.7156909 1.7255457 1.7497736 1.7512880 1.7717981 1.8100670 1.8467258 1.9874073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1060.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 761.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 583.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.10714 0.00000 120 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905570 -3.4902661 -3.4845596 -3.4842741 -3.4812211 -3.4798951 -2.5412208 -2.5386453 -2.1099443 -2.1098346 -2.1090862 -2.1090332 -2.1086669 -2.1086517 -2.1085685 -2.1085585 -2.1071880 -2.1071659 -1.3813728 -1.3290317 -1.1459529 -1.1437373 -1.1424080 -1.1416145 -1.1414259 -1.1160267 -0.4212940 -0.3399471 -0.0397950 -0.0348881 -0.0304659 0.0035603 0.0603909 0.0681471 0.1197215 0.1601358 0.1870265 0.1975851 0.2435338 0.2631416 0.2786168 0.3512280 0.3766206 0.3942550 0.4001997 0.4060381 0.4607023 0.5102804 0.5670420 0.6040460 0.6911683 0.6999069 0.7347782 0.7583127 0.7831638 0.8000541 0.8059732 0.8478250 0.8559566 0.8629535 0.8733776 0.8753276 0.9463745 0.9671374 1.0174243 1.0245708 1.0404816 1.1620058 1.2128989 1.2366970 1.2648508 1.2877416 1.3574870 1.4161318 1.4229801 1.4273708 1.5219266 1.5253768 1.5518868 1.6023278 1.6358575 1.6961337 1.6997881 1.7323828 1.7470707 1.7751063 1.8043468 1.8274429 1.8801492 1.9988602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1224.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 489.729 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.10714 0.08333 121 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905569 -3.4902666 -3.4845597 -3.4842739 -3.4812210 -3.4798956 -2.5412207 -2.5386453 -2.1099411 -2.1098275 -2.1090697 -2.1090200 -2.1086631 -2.1086549 -2.1085801 -2.1085590 -2.1071852 -2.1071584 -1.3813728 -1.3290303 -1.1459528 -1.1437336 -1.1424054 -1.1416145 -1.1414307 -1.1160216 -0.4213849 -0.3397499 -0.0398520 -0.0349328 -0.0310793 0.0035518 0.0605203 0.0681736 0.1207054 0.1596026 0.1871679 0.1975257 0.2435378 0.2632464 0.2786403 0.3512988 0.3771840 0.3942565 0.4002505 0.4060596 0.4607258 0.5084671 0.5674763 0.6041215 0.6907312 0.7022072 0.7349736 0.7582758 0.7821753 0.7987917 0.8070906 0.8437756 0.8549614 0.8649191 0.8744090 0.8763869 0.9470351 0.9644050 1.0203329 1.0237588 1.0395416 1.1595568 1.2161247 1.2357432 1.2607351 1.3004271 1.3574151 1.4166531 1.4214919 1.4305646 1.5221930 1.5252555 1.5495878 1.5852524 1.6430951 1.6937160 1.7026690 1.7324682 1.7445103 1.7756899 1.8051642 1.8230847 1.8853637 1.9904084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 579.898 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.10714 0.16667 122 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905569 -3.4902661 -3.4845597 -3.4842740 -3.4812212 -3.4798953 -2.5412204 -2.5386453 -2.1099385 -2.1098287 -2.1090690 -2.1090225 -2.1086678 -2.1086467 -2.1085842 -2.1085636 -2.1071860 -2.1071542 -1.3813724 -1.3290296 -1.1459527 -1.1437377 -1.1424017 -1.1416147 -1.1414405 -1.1160075 -0.4216312 -0.3392113 -0.0400584 -0.0351440 -0.0325733 0.0035287 0.0608477 0.0682415 0.1234980 0.1580308 0.1875528 0.1973760 0.2435354 0.2635266 0.2787081 0.3514936 0.3787607 0.3942525 0.4003776 0.4061242 0.4607938 0.5038214 0.5681485 0.6044170 0.6907541 0.7074498 0.7355336 0.7581422 0.7796233 0.7953491 0.8094652 0.8370241 0.8518189 0.8653653 0.8780559 0.8797799 0.9489647 0.9579560 1.0211222 1.0269029 1.0369865 1.1536199 1.2247095 1.2350206 1.2587764 1.3242846 1.3579166 1.4164148 1.4222674 1.4361208 1.5175924 1.5248759 1.5418877 1.5627682 1.6426014 1.6874469 1.7114195 1.7319632 1.7387638 1.7753339 1.8071249 1.8156597 1.8932182 1.9712588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1075.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1448.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 570.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 895.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.10714 0.25000 123 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905570 -3.4902665 -3.4845601 -3.4842743 -3.4812224 -3.4798952 -2.5412205 -2.5386459 -2.1099393 -2.1098334 -2.1090701 -2.1090357 -2.1086653 -2.1086457 -2.1085867 -2.1085696 -2.1071727 -2.1071602 -1.3813723 -1.3290300 -1.1459608 -1.1437426 -1.1423973 -1.1416158 -1.1414592 -1.1159892 -0.4219637 -0.3384774 -0.0405523 -0.0359135 -0.0338455 0.0034952 0.0612410 0.0683321 0.1276756 0.1554963 0.1880717 0.1971697 0.2435270 0.2639026 0.2788011 0.3517666 0.3810188 0.3942465 0.4005514 0.4062093 0.4608893 0.4980098 0.5681573 0.6049418 0.6919918 0.7138196 0.7364063 0.7579205 0.7765706 0.7904860 0.8121315 0.8313074 0.8470676 0.8641064 0.8810171 0.8855724 0.9495703 0.9528563 1.0172786 1.0332247 1.0335633 1.1469109 1.2296123 1.2438312 1.2625024 1.3447609 1.3645375 1.4146936 1.4260318 1.4425584 1.4910876 1.5261880 1.5390013 1.5520874 1.6303229 1.6789175 1.7224318 1.7282481 1.7350510 1.7722558 1.8037970 1.8156702 1.8912769 1.9617702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1484.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 417.258 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.10714 0.33333 124 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905567 -3.4902656 -3.4845599 -3.4842738 -3.4812227 -3.4798932 -2.5412199 -2.5386456 -2.1099282 -2.1098318 -2.1090650 -2.1090271 -2.1086326 -2.1086290 -2.1085800 -2.1085622 -2.1071640 -2.1071364 -1.3813717 -1.3290293 -1.1459602 -1.1437411 -1.1423897 -1.1416135 -1.1414668 -1.1159669 -0.4222914 -0.3377449 -0.0414817 -0.0370173 -0.0342496 0.0034652 0.0615881 0.0684240 0.1326889 0.1521029 0.1885871 0.1969743 0.2435269 0.2642759 0.2788948 0.3520572 0.3834210 0.3942441 0.4007254 0.4063006 0.4609881 0.4926088 0.5674236 0.6055117 0.6939147 0.7199865 0.7374812 0.7577366 0.7739095 0.7857866 0.8145790 0.8271096 0.8417958 0.8628475 0.8837086 0.8908986 0.9426240 0.9566315 1.0128275 1.0301329 1.0377715 1.1414067 1.2302956 1.2534355 1.2788493 1.3495758 1.3827122 1.4115807 1.4304662 1.4497489 1.4583519 1.5269939 1.5417798 1.5455896 1.6130883 1.6705292 1.7224821 1.7276175 1.7394650 1.7680342 1.7943846 1.8198571 1.8807758 1.9680346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1484.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 394.274 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.10714 0.41667 125 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905561 -3.4902653 -3.4845602 -3.4842747 -3.4812236 -3.4798919 -2.5412195 -2.5386462 -2.1099426 -2.1098403 -2.1090464 -2.1090278 -2.1086296 -2.1086024 -2.1085912 -2.1085642 -2.1071589 -2.1071334 -1.3813724 -1.3290288 -1.1459616 -1.1437460 -1.1423862 -1.1416112 -1.1414755 -1.1159555 -0.4225286 -0.3372104 -0.0425110 -0.0376217 -0.0343573 0.0034407 0.0618147 0.0684846 0.1380010 0.1479579 0.1889636 0.1968283 0.2435252 0.2645384 0.2789626 0.3522704 0.3852823 0.3942332 0.4008430 0.4063712 0.4610631 0.4888193 0.5665440 0.6059165 0.6955375 0.7244536 0.7384386 0.7576423 0.7723199 0.7823945 0.8164509 0.8240129 0.8376578 0.8619679 0.8856601 0.8944793 0.9372798 0.9602611 1.0089390 1.0276602 1.0401968 1.1379433 1.2308294 1.2565589 1.3067503 1.3501119 1.3798839 1.4149311 1.4340002 1.4366266 1.4581181 1.5257338 1.5412907 1.5457422 1.5970717 1.6643723 1.7184232 1.7266813 1.7506841 1.7648594 1.7813614 1.8222009 1.8733553 1.9810142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1314.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1391.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 409.658 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.379 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.10714 0.50000 126 MATRIX SIZE 892 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905562 -3.4902659 -3.4845607 -3.4842746 -3.4812239 -3.4798926 -2.5412196 -2.5386466 -2.1099534 -2.1098439 -2.1090494 -2.1090363 -2.1086381 -2.1086220 -2.1086007 -2.1085683 -2.1071810 -2.1071544 -1.3813727 -1.3290301 -1.1459667 -1.1437475 -1.1423884 -1.1416130 -1.1414856 -1.1159545 -0.4226152 -0.3370150 -0.0429541 -0.0377857 -0.0343823 0.0034288 0.0618914 0.0685061 0.1430212 0.1433582 0.1890981 0.1967700 0.2435234 0.2646348 0.2789859 0.3523450 0.3859876 0.3942268 0.4008792 0.4063983 0.4610892 0.4874534 0.5661692 0.6060401 0.6961607 0.7260411 0.7387951 0.7576383 0.7718244 0.7811344 0.8172828 0.8225764 0.8360794 0.8616631 0.8862629 0.8956921 0.9352773 0.9618104 1.0073142 1.0267530 1.0409193 1.1367429 1.2309639 1.2573405 1.3279274 1.3512362 1.3609479 1.4220616 1.4291968 1.4353446 1.4624300 1.5242558 1.5398896 1.5478885 1.5899816 1.6620352 1.7169973 1.7259517 1.7603610 1.7637858 1.7704489 1.8226600 1.8712225 1.9929215 1.9980462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1182.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 763.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 485.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 905.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.14286 0.00000 127 MATRIX SIZE 892 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904689 -3.4900872 -3.4847438 -3.4843676 -3.4811899 -3.4799243 -2.5410946 -2.5386368 -2.1099324 -2.1098314 -2.1090919 -2.1090486 -2.1086751 -2.1086553 -2.1086014 -2.1085616 -2.1071862 -2.1071630 -1.3808812 -1.3312469 -1.1458246 -1.1429708 -1.1427789 -1.1416513 -1.1410655 -1.1157113 -0.4172129 -0.3384470 -0.0390471 -0.0327732 -0.0282103 0.0036903 0.0561161 0.0658698 0.1246687 0.1618767 0.1819564 0.1985385 0.2469064 0.2511382 0.2756662 0.3505502 0.3765592 0.3905926 0.3910286 0.3992836 0.4680444 0.5142944 0.5471951 0.6019829 0.6948985 0.7080420 0.7452650 0.7714204 0.7863421 0.8006043 0.8052794 0.8407152 0.8418441 0.8628190 0.8716694 0.8735051 0.9655960 0.9863567 1.0173975 1.0303727 1.0501401 1.1356162 1.2209866 1.2310040 1.2574685 1.2919380 1.3359004 1.3966034 1.4079539 1.4294908 1.5350102 1.5526689 1.5813101 1.6085764 1.6506817 1.6893618 1.7045506 1.7310872 1.7630242 1.7691118 1.8107277 1.8419330 1.8884211 1.9908983 1.9911366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 946.310 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1510.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 503.356 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.379 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.14286 0.08333 128 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904689 -3.4900865 -3.4847440 -3.4843675 -3.4811897 -3.4799244 -2.5410946 -2.5386366 -2.1099460 -2.1098366 -2.1090941 -2.1090391 -2.1086746 -2.1086612 -2.1085940 -2.1085652 -2.1071866 -2.1071612 -1.3808811 -1.3312470 -1.1458254 -1.1429699 -1.1427793 -1.1416538 -1.1410673 -1.1157064 -0.4172946 -0.3382724 -0.0391145 -0.0328540 -0.0286750 0.0036835 0.0562552 0.0659054 0.1254344 0.1611957 0.1823063 0.1984838 0.2469072 0.2512745 0.2756911 0.3505892 0.3770546 0.3906401 0.3910212 0.3993034 0.4680798 0.5124257 0.5480417 0.6020478 0.6947470 0.7098956 0.7455540 0.7713195 0.7845206 0.8018898 0.8044576 0.8364801 0.8405779 0.8644963 0.8728810 0.8753299 0.9658189 0.9820344 1.0223631 1.0294559 1.0491939 1.1339319 1.2199547 1.2330521 1.2574146 1.2996839 1.3364764 1.3964303 1.4097363 1.4305996 1.5355219 1.5505241 1.5770180 1.5976755 1.6517727 1.6912071 1.7038591 1.7321816 1.7569131 1.7722035 1.8131428 1.8385000 1.8952981 1.9841689 1.9920326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1396.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1294.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 425.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.14286 0.16667 129 MATRIX SIZE 893 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904690 -3.4900870 -3.4847439 -3.4843676 -3.4811898 -3.4799242 -2.5410944 -2.5386368 -2.1099470 -2.1098392 -2.1090960 -2.1090396 -2.1086859 -2.1086536 -2.1085938 -2.1085642 -2.1071915 -2.1071566 -1.3808809 -1.3312474 -1.1458283 -1.1429664 -1.1427862 -1.1416537 -1.1410724 -1.1156949 -0.4175161 -0.3377955 -0.0393364 -0.0331784 -0.0297795 0.0036659 0.0566133 0.0659989 0.1276262 0.1592803 0.1832101 0.1983339 0.2469024 0.2516399 0.2757622 0.3506972 0.3784266 0.3907653 0.3910160 0.3993508 0.4681776 0.5079797 0.5495391 0.6022921 0.6951862 0.7142869 0.7464727 0.7709158 0.7809572 0.7991865 0.8066596 0.8292202 0.8369864 0.8650534 0.8750525 0.8817580 0.9666895 0.9734858 1.0265362 1.0324296 1.0466660 1.1299148 1.2181877 1.2383161 1.2601359 1.3161152 1.3401982 1.3963386 1.4143780 1.4337423 1.5325203 1.5389778 1.5679653 1.5871709 1.6413885 1.6920690 1.7064977 1.7347690 1.7469214 1.7747495 1.8194707 1.8328265 1.9066190 1.9724256 1.9926160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1473.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1360.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 403.047 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.14286 0.25000 130 MATRIX SIZE 891 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904685 -3.4900862 -3.4847440 -3.4843679 -3.4811910 -3.4799231 -2.5410940 -2.5386373 -2.1099613 -2.1098303 -2.1090822 -2.1090411 -2.1086586 -2.1086387 -2.1085987 -2.1085660 -2.1071703 -2.1071574 -1.3808808 -1.3312471 -1.1458315 -1.1429550 -1.1427983 -1.1416517 -1.1410810 -1.1156777 -0.4178153 -0.3371457 -0.0397788 -0.0339088 -0.0307954 0.0036418 0.0570566 0.0661245 0.1309585 0.1564175 0.1843486 0.1981348 0.2468972 0.2521318 0.2758604 0.3508638 0.3803498 0.3909348 0.3910067 0.3994173 0.4683124 0.5029091 0.5502762 0.6027232 0.6970379 0.7194450 0.7478559 0.7698741 0.7777921 0.7933700 0.8101134 0.8233819 0.8319213 0.8643413 0.8775172 0.8892430 0.9637297 0.9693488 1.0225891 1.0414986 1.0436099 1.1255044 1.2171063 1.2435327 1.2704599 1.3261613 1.3553434 1.3962071 1.4210066 1.4386079 1.4994727 1.5396859 1.5669359 1.5809998 1.6219672 1.6849752 1.7121809 1.7361853 1.7390907 1.7769253 1.8247683 1.8297254 1.9072505 1.9720315 1.9919252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1381.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 398.734 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.14286 0.33333 131 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904679 -3.4900857 -3.4847432 -3.4843676 -3.4811912 -3.4799219 -2.5410934 -2.5386371 -2.1099494 -2.1098208 -2.1090621 -2.1090325 -2.1086325 -2.1086146 -2.1085943 -2.1085614 -2.1071602 -2.1071394 -1.3808803 -1.3312465 -1.1458292 -1.1429435 -1.1428042 -1.1416468 -1.1410849 -1.1156600 -0.4181105 -0.3364971 -0.0404630 -0.0348344 -0.0313010 0.0036157 0.0574551 0.0662499 0.1350467 0.1528652 0.1854088 0.1979365 0.2468941 0.2526141 0.2759564 0.3510462 0.3823415 0.3910010 0.3911069 0.3994902 0.4684537 0.4985719 0.5499815 0.6032268 0.6999465 0.7239891 0.7493947 0.7682503 0.7757166 0.7881549 0.8125254 0.8191511 0.8269062 0.8634796 0.8799688 0.8954589 0.9556084 0.9724098 1.0179958 1.0397469 1.0490159 1.1219557 1.2167737 1.2462247 1.2902023 1.3289269 1.3771901 1.3940763 1.4290127 1.4454158 1.4624323 1.5392672 1.5690407 1.5754554 1.6013116 1.6764809 1.7136735 1.7274857 1.7443132 1.7800163 1.8175693 1.8351846 1.9000281 1.9816649 1.9926788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.640 361.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1474.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.918 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.14286 0.41667 132 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904678 -3.4900859 -3.4847430 -3.4843674 -3.4811914 -3.4799217 -2.5410931 -2.5386372 -2.1099493 -2.1098132 -2.1090625 -2.1090341 -2.1086236 -2.1086128 -2.1085987 -2.1085590 -2.1071623 -2.1071356 -1.3808797 -1.3312467 -1.1458304 -1.1429354 -1.1428117 -1.1416474 -1.1410908 -1.1156482 -0.4183245 -0.3360235 -0.0411609 -0.0354606 -0.0314930 0.0035940 0.0577204 0.0663388 0.1394728 0.1488596 0.1861442 0.1977892 0.2468904 0.2529584 0.2760241 0.3511859 0.3838483 0.3909994 0.3912231 0.3995410 0.4685498 0.4957233 0.5492800 0.6035900 0.7026579 0.7268892 0.7505107 0.7668074 0.7746463 0.7852893 0.8120673 0.8172070 0.8236950 0.8628006 0.8817191 0.8995329 0.9495902 0.9757259 1.0139252 1.0373454 1.0530885 1.1197165 1.2167523 1.2473532 1.3134850 1.3332466 1.3834167 1.3942663 1.4332842 1.4359576 1.4555315 1.5335479 1.5707318 1.5726783 1.5857544 1.6699822 1.7129381 1.7213513 1.7495874 1.7844500 1.8061575 1.8388863 1.8960563 1.9855980 1.9979039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2349.897 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1236.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 494.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 891.112 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.14286 0.50000 133 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904680 -3.4900863 -3.4847424 -3.4843678 -3.4811916 -3.4799214 -2.5410930 -2.5386379 -2.1099686 -2.1098166 -2.1090763 -2.1090324 -2.1086232 -2.1086135 -2.1086094 -2.1085692 -2.1071835 -2.1071583 -1.3808809 -1.3312479 -1.1458305 -1.1429358 -1.1428182 -1.1416488 -1.1410981 -1.1156489 -0.4184024 -0.3358504 -0.0414584 -0.0356629 -0.0315444 0.0035863 0.0578133 0.0663691 0.1429592 0.1455276 0.1864101 0.1977324 0.2468882 0.2530820 0.2760473 0.3512367 0.3844062 0.3909928 0.3912581 0.3995592 0.4685864 0.4947358 0.5489379 0.6037239 0.7037570 0.7277985 0.7508224 0.7662227 0.7743434 0.7845406 0.8107419 0.8172046 0.8226831 0.8624823 0.8823535 0.9009663 0.9473307 0.9772093 1.0121725 1.0364485 1.0544034 1.1189120 1.2167374 1.2476753 1.3216935 1.3472365 1.3666670 1.4005459 1.4232032 1.4383108 1.4623250 1.5281484 1.5693539 1.5769663 1.5775608 1.6674662 1.7124404 1.7190661 1.7519300 1.7889120 1.7980550 1.8399452 1.8952911 1.9860425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1035.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1553.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 580.908 Mflops Seclr4(Backtransform (CPU)) : 0.030 612.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.17857 0.00000 134 MATRIX SIZE 894 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903436 -3.4898751 -3.4849608 -3.4844991 -3.4811501 -3.4799615 -2.5409393 -2.5386301 -2.1099319 -2.1098284 -2.1090887 -2.1090311 -2.1086835 -2.1086605 -2.1086249 -2.1085753 -2.1071783 -2.1071529 -1.3802275 -1.3339428 -1.1456288 -1.1435491 -1.1420711 -1.1417005 -1.1402175 -1.1154544 -0.4120931 -0.3367453 -0.0378207 -0.0303517 -0.0254343 0.0037164 0.0515057 0.0628749 0.1294672 0.1633138 0.1767373 0.1998047 0.2379047 0.2511716 0.2720561 0.3488152 0.3761620 0.3823653 0.3869273 0.3922708 0.4758604 0.5178761 0.5294630 0.5992512 0.6970692 0.7159950 0.7565271 0.7757413 0.7898903 0.7954907 0.8165506 0.8252779 0.8375881 0.8634442 0.8668743 0.8736923 0.9911215 1.0058686 1.0199776 1.0371429 1.0612525 1.1099811 1.2047774 1.2350229 1.2583734 1.2943607 1.3199242 1.3688843 1.4005136 1.4386077 1.5531970 1.5694912 1.6087629 1.6154188 1.6620097 1.6832655 1.7103817 1.7177518 1.7787194 1.7833631 1.8195283 1.8650437 1.8805875 1.9824986 1.9834332 1.9967884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 992.385 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1587.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 573.909 Mflops Seclr4(Backtransform (CPU)) : 0.030 612.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.17857 0.08333 135 MATRIX SIZE 894 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903430 -3.4898746 -3.4849615 -3.4844995 -3.4811499 -3.4799612 -2.5409393 -2.5386301 -2.1099494 -2.1098327 -2.1090985 -2.1090419 -2.1086833 -2.1086606 -2.1086143 -2.1085665 -2.1071819 -2.1071590 -1.3802274 -1.3339439 -1.1456325 -1.1435469 -1.1420755 -1.1417027 -1.1402201 -1.1154512 -0.4121636 -0.3365974 -0.0378933 -0.0304593 -0.0257478 0.0037159 0.0516299 0.0629124 0.1299683 0.1623148 0.1775083 0.1997511 0.2380852 0.2511665 0.2720813 0.3488205 0.3765618 0.3824028 0.3869185 0.3922884 0.4759102 0.5154243 0.5313226 0.5993123 0.6972071 0.7172084 0.7568659 0.7754082 0.7866943 0.7988461 0.8151626 0.8239793 0.8327015 0.8639791 0.8689786 0.8768032 0.9901703 0.9994578 1.0280207 1.0359826 1.0603401 1.1087816 1.2041989 1.2364151 1.2608624 1.2974677 1.3216167 1.3703277 1.4014699 1.4394991 1.5538630 1.5637478 1.5995527 1.6144250 1.6600998 1.6814734 1.7117895 1.7194231 1.7712665 1.7882727 1.8240120 1.8607152 1.8898273 1.9769346 1.9883985 1.9990840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1190.862 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1429.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 588.080 Mflops Seclr4(Backtransform (CPU)) : 0.030 606.087 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.17857 0.16667 136 MATRIX SIZE 894 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903432 -3.4898739 -3.4849617 -3.4844999 -3.4811500 -3.4799606 -2.5409392 -2.5386306 -2.1099618 -2.1098340 -2.1090958 -2.1090411 -2.1086854 -2.1086500 -2.1086144 -2.1085675 -2.1071648 -2.1071499 -1.3802271 -1.3339450 -1.1456343 -1.1435389 -1.1420860 -1.1417026 -1.1402235 -1.1154423 -0.4123554 -0.3361927 -0.0381226 -0.0308165 -0.0264940 0.0037152 0.0519587 0.0630151 0.1314243 0.1598219 0.1792844 0.1996068 0.2385699 0.2511577 0.2721565 0.3488412 0.3776577 0.3825025 0.3869061 0.3923262 0.4760387 0.5109956 0.5340149 0.5995167 0.6981128 0.7201725 0.7578637 0.7737976 0.7835986 0.8026213 0.8107507 0.8198718 0.8260596 0.8641439 0.8709972 0.8855048 0.9855551 0.9932250 1.0327326 1.0404885 1.0579741 1.1062252 1.2034583 1.2389031 1.2677937 1.3046298 1.3286881 1.3744703 1.4043050 1.4420724 1.5403262 1.5559675 1.5901560 1.6117434 1.6415588 1.6857002 1.7132763 1.7220169 1.7593016 1.7953864 1.8337569 1.8561073 1.9048944 1.9682208 1.9984452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 975.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1527.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 423.889 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.741 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.17857 0.25000 137 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903422 -3.4898733 -3.4849612 -3.4845001 -3.4811514 -3.4799593 -2.5409386 -2.5386306 -2.1099606 -2.1098146 -2.1090873 -2.1090486 -2.1086651 -2.1086294 -2.1086071 -2.1085645 -2.1071686 -2.1071496 -1.3802266 -1.3339444 -1.1456358 -1.1435248 -1.1421033 -1.1416990 -1.1402271 -1.1154269 -0.4126145 -0.3356411 -0.0385264 -0.0314374 -0.0272439 0.0037094 0.0523773 0.0631556 0.1336859 0.1565706 0.1812851 0.1994118 0.2392222 0.2511458 0.2722576 0.3488973 0.3791469 0.3826460 0.3869000 0.3923790 0.4762153 0.5070601 0.5353271 0.5999007 0.7004829 0.7234941 0.7592173 0.7704553 0.7829756 0.7989237 0.8087830 0.8151178 0.8225668 0.8638890 0.8729703 0.8946871 0.9767020 0.9924228 1.0280871 1.0511117 1.0555071 1.1039151 1.2033075 1.2404322 1.2791346 1.3107714 1.3436716 1.3805184 1.4094605 1.4459870 1.5045006 1.5566679 1.5865595 1.6078466 1.6186594 1.6853902 1.7119330 1.7277900 1.7466704 1.8024101 1.8435729 1.8528928 1.9120131 1.9686441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 395.609 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.484 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.17857 0.33333 138 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903422 -3.4898732 -3.4849609 -3.4844998 -3.4811518 -3.4799586 -2.5409385 -2.5386305 -2.1099514 -2.1098118 -2.1090947 -2.1090478 -2.1086640 -2.1086241 -2.1086062 -2.1085603 -2.1071618 -2.1071515 -1.3802264 -1.3339436 -1.1456364 -1.1435174 -1.1421160 -1.1416986 -1.1402276 -1.1154136 -0.4128707 -0.3350908 -0.0390648 -0.0321447 -0.0277273 0.0036947 0.0527631 0.0632981 0.1365229 0.1530116 0.1830115 0.1992152 0.2398583 0.2511357 0.2723549 0.3489670 0.3806417 0.3827793 0.3868931 0.3924335 0.4763890 0.5043821 0.5351192 0.6003441 0.7041982 0.7259030 0.7603368 0.7669784 0.7836529 0.7922150 0.8051716 0.8149429 0.8203100 0.8634271 0.8749137 0.9019623 0.9677298 0.9944259 1.0227260 1.0509157 1.0611582 1.1022949 1.2035875 1.2407407 1.2929868 1.3183156 1.3604050 1.3860146 1.4190703 1.4510683 1.4659882 1.5489431 1.5838360 1.6033062 1.6041316 1.6805412 1.7101452 1.7348649 1.7353452 1.8063883 1.8458122 1.8546507 1.9101724 1.9796024 1.9991778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 888.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1506.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 401.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.17857 0.41667 139 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903416 -3.4898731 -3.4849607 -3.4844997 -3.4811514 -3.4799589 -2.5409381 -2.5386305 -2.1099511 -2.1098037 -2.1090829 -2.1090479 -2.1086348 -2.1086174 -2.1086135 -2.1085629 -2.1071744 -2.1071406 -1.3802260 -1.3339427 -1.1456378 -1.1435088 -1.1421260 -1.1416979 -1.1402275 -1.1154047 -0.4130566 -0.3346890 -0.0395549 -0.0326544 -0.0279623 0.0036792 0.0530268 0.0634020 0.1395302 0.1495863 0.1841669 0.1990712 0.2403162 0.2511304 0.2724261 0.3490325 0.3817571 0.3828573 0.3868851 0.3924740 0.4765192 0.5030106 0.5342474 0.6006931 0.7080907 0.7266947 0.7606955 0.7647065 0.7843347 0.7892573 0.7996236 0.8164942 0.8187972 0.8629718 0.8764555 0.9067602 0.9609358 0.9979796 1.0175284 1.0487646 1.0663234 1.1012447 1.2038872 1.2405439 1.3010874 1.3357486 1.3709295 1.3865564 1.4313036 1.4334995 1.4584856 1.5293183 1.5839660 1.5990090 1.6005960 1.6753760 1.7102832 1.7260734 1.7412841 1.8061606 1.8424027 1.8597516 1.9090949 1.9845147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 755.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 583.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.17857 0.50000 140 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903416 -3.4898732 -3.4849610 -3.4844995 -3.4811516 -3.4799591 -2.5409381 -2.5386308 -2.1099547 -2.1098017 -2.1090737 -2.1090596 -2.1086344 -2.1086219 -2.1086068 -2.1085679 -2.1071888 -2.1071565 -1.3802273 -1.3339430 -1.1456413 -1.1435063 -1.1421312 -1.1416964 -1.1402294 -1.1154096 -0.4131243 -0.3345423 -0.0397565 -0.0328334 -0.0280313 0.0036722 0.0531185 0.0634390 0.1412883 0.1476900 0.1845712 0.1990161 0.2404809 0.2511266 0.2724506 0.3490596 0.3821764 0.3828647 0.3868798 0.3924886 0.4765700 0.5026217 0.5337876 0.6008278 0.7099075 0.7265637 0.7606279 0.7639972 0.7843817 0.7894258 0.7966742 0.8171407 0.8181613 0.8627486 0.8770636 0.9084600 0.9583073 1.0001882 1.0148463 1.0479664 1.0681019 1.1008142 1.2039836 1.2404231 1.3028685 1.3526436 1.3702297 1.3836555 1.4176186 1.4387422 1.4654514 1.5161903 1.5847880 1.5981092 1.5993663 1.6732008 1.7111030 1.7221678 1.7438183 1.8050023 1.8410292 1.8616565 1.9092137 1.9847359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2136.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1281.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 487.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.676 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.21429 0.00000 141 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901805 -3.4896299 -3.4852101 -3.4846686 -3.4811027 -3.4800050 -2.5407600 -2.5386292 -2.1099498 -2.1097959 -2.1090800 -2.1090487 -2.1086859 -2.1086481 -2.1086461 -2.1085742 -2.1071692 -2.1071555 -1.3793964 -1.3370244 -1.1453892 -1.1440675 -1.1417736 -1.1417656 -1.1388005 -1.1153307 -0.4060357 -0.3350140 -0.0361187 -0.0276464 -0.0222159 0.0035488 0.0466456 0.0592706 0.1327280 0.1634300 0.1729277 0.2014274 0.2253814 0.2562441 0.2679015 0.3461042 0.3752196 0.3757619 0.3820192 0.3850887 0.4839472 0.5145452 0.5208001 0.5958783 0.6980895 0.7234533 0.7669308 0.7745430 0.7908914 0.7932662 0.8090062 0.8287720 0.8397364 0.8612847 0.8641331 0.8745449 1.0125212 1.0232942 1.0335507 1.0448407 1.0731067 1.0863758 1.1896267 1.2233543 1.2643050 1.2978211 1.3131920 1.3425861 1.3975410 1.4495168 1.5708970 1.5768848 1.6221026 1.6332909 1.6612341 1.6882675 1.7053144 1.7141582 1.7947197 1.8045217 1.8304303 1.8665556 1.8958999 1.9585361 1.9843966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 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) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5934.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1271.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 489.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 907.098 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.21429 0.08333 142 MATRIX SIZE 893 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901806 -3.4896308 -3.4852100 -3.4846688 -3.4811030 -3.4800052 -2.5407600 -2.5386291 -2.1099522 -2.1098024 -2.1090825 -2.1090475 -2.1086914 -2.1086546 -2.1086400 -2.1085757 -2.1071784 -2.1071553 -1.3793965 -1.3370240 -1.1453927 -1.1440673 -1.1417777 -1.1417671 -1.1387973 -1.1153268 -0.4060939 -0.3348943 -0.0361981 -0.0277597 -0.0223919 0.0035589 0.0467382 0.0593050 0.1329226 0.1619329 0.1743391 0.2013692 0.2256070 0.2562389 0.2679267 0.3460805 0.3754212 0.3758655 0.3820138 0.3850993 0.4840051 0.5124860 0.5227249 0.5959347 0.6983455 0.7240389 0.7672160 0.7741875 0.7869092 0.7973678 0.8080849 0.8281913 0.8331591 0.8604102 0.8666051 0.8797730 1.0056475 1.0249436 1.0373079 1.0449590 1.0723160 1.0855301 1.1894666 1.2271117 1.2657658 1.2970802 1.3159914 1.3454016 1.3979846 1.4502309 1.5639478 1.5776135 1.6107200 1.6346392 1.6658105 1.6746363 1.7081641 1.7204313 1.7879018 1.8094168 1.8359388 1.8696428 1.8984013 1.9607275 1.9817327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1060.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1429.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 572.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.21429 0.16667 143 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901801 -3.4896304 -3.4852099 -3.4846690 -3.4811025 -3.4800039 -2.5407596 -2.5386291 -2.1099503 -2.1098133 -2.1090767 -2.1090457 -2.1086738 -2.1086340 -2.1086220 -2.1085702 -2.1071548 -2.1071311 -1.3793960 -1.3370234 -1.1453934 -1.1440597 -1.1417799 -1.1417648 -1.1387961 -1.1153163 -0.4062524 -0.3345672 -0.0364288 -0.0280807 -0.0228160 0.0035877 0.0469851 0.0594000 0.1335209 0.1588299 0.1771586 0.2012295 0.2262214 0.2562279 0.2680051 0.3460333 0.3756747 0.3764470 0.3820032 0.3851316 0.4841650 0.5096278 0.5251494 0.5961249 0.6995117 0.7254174 0.7678257 0.7723878 0.7842770 0.7994747 0.8070180 0.8203271 0.8282803 0.8609907 0.8675715 0.8910974 0.9962953 1.0206418 1.0395218 1.0524945 1.0702550 1.0842402 1.1896584 1.2344365 1.2701115 1.2981774 1.3227960 1.3537819 1.3991741 1.4523401 1.5409273 1.5782881 1.5992354 1.6304286 1.6447331 1.6818100 1.7125650 1.7245882 1.7751789 1.8193312 1.8458780 1.8768453 1.9056643 1.9632388 1.9808404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 930.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 415.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.21429 0.25000 144 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901797 -3.4896299 -3.4852099 -3.4846688 -3.4811039 -3.4800030 -2.5407596 -2.5386290 -2.1099502 -2.1098120 -2.1090878 -2.1090437 -2.1086684 -2.1086303 -2.1086179 -2.1085650 -2.1071602 -2.1071496 -1.3793956 -1.3370227 -1.1453944 -1.1440511 -1.1418003 -1.1417651 -1.1387957 -1.1153053 -0.4064670 -0.3341216 -0.0368044 -0.0285552 -0.0232799 0.0036138 0.0473076 0.0595305 0.1345183 0.1553887 0.1800275 0.2010392 0.2270445 0.2562132 0.2681056 0.3459866 0.3758118 0.3774012 0.3819878 0.3851721 0.4843797 0.5080188 0.5259663 0.5964620 0.7020984 0.7265643 0.7675454 0.7695742 0.7843926 0.7955093 0.8055644 0.8135323 0.8269815 0.8618885 0.8680663 0.9020363 0.9873489 1.0147943 1.0371344 1.0626447 1.0685998 1.0838758 1.1903404 1.2393515 1.2763299 1.3048781 1.3327169 1.3669413 1.4013447 1.4556203 1.5063235 1.5704389 1.5957974 1.6149252 1.6342968 1.6872585 1.7159281 1.7271582 1.7617484 1.8257618 1.8567773 1.8835683 1.9122090 1.9645047 1.9909891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 894.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1517.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 411.719 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.21429 0.33333 145 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901798 -3.4896299 -3.4852097 -3.4846683 -3.4811042 -3.4800027 -2.5407593 -2.5386290 -2.1099429 -2.1098114 -2.1090861 -2.1090507 -2.1086677 -2.1086296 -2.1086208 -2.1085648 -2.1071611 -2.1071515 -1.3793953 -1.3370216 -1.1453995 -1.1440417 -1.1418141 -1.1417636 -1.1387954 -1.1152956 -0.4066794 -0.3336773 -0.0372471 -0.0290463 -0.0236294 0.0036261 0.0476143 0.0596628 0.1358407 0.1521356 0.1823852 0.2008480 0.2278505 0.2561991 0.2682056 0.3459637 0.3759222 0.3783439 0.3819755 0.3852099 0.4845915 0.5081209 0.5248619 0.5968778 0.7063073 0.7264064 0.7646391 0.7687072 0.7857533 0.7899070 0.7997401 0.8149077 0.8255403 0.8623516 0.8689654 0.9106419 0.9783337 1.0119337 1.0339379 1.0633383 1.0740201 1.0842141 1.1912116 1.2408034 1.2818813 1.3181017 1.3448675 1.3801514 1.4082675 1.4597179 1.4683516 1.5461782 1.5971778 1.6068022 1.6301856 1.6874098 1.7169510 1.7332211 1.7492780 1.8243680 1.8688097 1.8881883 1.9125512 1.9738874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 390.619 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.21429 0.41667 146 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901794 -3.4896300 -3.4852097 -3.4846675 -3.4811038 -3.4800027 -2.5407593 -2.5386288 -2.1099387 -2.1098115 -2.1090749 -2.1090406 -2.1086574 -2.1086273 -2.1086105 -2.1085631 -2.1071613 -2.1071389 -1.3793946 -1.3370218 -1.1453983 -1.1440351 -1.1418248 -1.1417608 -1.1387934 -1.1152889 -0.4068338 -0.3333525 -0.0376179 -0.0293970 -0.0238279 0.0036276 0.0478306 0.0597621 0.1371800 0.1495727 0.1839250 0.2007104 0.2284314 0.2561946 0.2682778 0.3459601 0.3759969 0.3790156 0.3819616 0.3852403 0.4847552 0.5095173 0.5226117 0.5972291 0.7116408 0.7241293 0.7623978 0.7677940 0.7849372 0.7880683 0.7959500 0.8167249 0.8243193 0.8623906 0.8700214 0.9162495 0.9709306 1.0124156 1.0306319 1.0616812 1.0794555 1.0842107 1.1918891 1.2406947 1.2850833 1.3340742 1.3586810 1.3846482 1.4249550 1.4326851 1.4654673 1.5159140 1.5968936 1.6077401 1.6275587 1.6846369 1.7206363 1.7362179 1.7409812 1.8189139 1.8798773 1.8901334 1.9110101 1.9853392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.730 319.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 496.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.21429 0.50000 147 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901796 -3.4896304 -3.4852102 -3.4846676 -3.4811037 -3.4800039 -2.5407593 -2.5386289 -2.1099416 -2.1098049 -2.1090842 -2.1090415 -2.1086608 -2.1086289 -2.1086205 -2.1085739 -2.1071777 -2.1071481 -1.3793941 -1.3370221 -1.1453998 -1.1440346 -1.1418321 -1.1417612 -1.1387929 -1.1152885 -0.4068901 -0.3332340 -0.0377648 -0.0295230 -0.0238906 0.0036242 0.0479063 0.0597967 0.1378174 0.1485173 0.1844596 0.2006558 0.2286393 0.2561868 0.2683011 0.3459570 0.3760168 0.3792549 0.3819545 0.3852463 0.4848112 0.5105286 0.5212605 0.5973573 0.7153726 0.7214711 0.7615972 0.7672813 0.7836309 0.7885688 0.7946992 0.8173707 0.8238427 0.8622934 0.8703743 0.9182340 0.9680098 1.0133078 1.0290023 1.0610317 1.0821214 1.0833686 1.1920733 1.2404640 1.2860428 1.3413785 1.3705965 1.3837363 1.4128651 1.4358074 1.4725780 1.4963053 1.5964309 1.6091017 1.6266163 1.6830321 1.7259286 1.7295329 1.7422544 1.8160003 1.8873036 1.8876447 1.9103588 1.9925120 1.9940479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1655.968 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1241.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 482.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 601.830 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.25000 0.00000 148 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899835 -3.4893589 -3.4854877 -3.4848713 -3.4810482 -3.4800557 -2.5405626 -2.5386363 -2.1099302 -2.1097827 -2.1090658 -2.1090386 -2.1086908 -2.1086628 -2.1086436 -2.1085726 -2.1071605 -2.1071427 -1.3783707 -1.3403837 -1.1451165 -1.1445016 -1.1418438 -1.1416868 -1.1370356 -1.1153868 -0.3991701 -0.3334589 -0.0339595 -0.0247119 -0.0186056 0.0030840 0.0415808 0.0551643 0.1326761 0.1606505 0.1725772 0.2034152 0.2160165 0.2620619 0.2633226 0.3428503 0.3702952 0.3735363 0.3764394 0.3777968 0.4921278 0.5028148 0.5228248 0.5919142 0.6983903 0.7296073 0.7713690 0.7750323 0.7865194 0.7966175 0.7968641 0.8371854 0.8467714 0.8558945 0.8637505 0.8769344 1.0185903 1.0328166 1.0532360 1.0651495 1.0692416 1.0863224 1.1763374 1.2068966 1.2638593 1.3056849 1.3127819 1.3239509 1.3977012 1.4616842 1.5639623 1.6047316 1.6163957 1.6536976 1.6565514 1.6965146 1.7003284 1.7175526 1.8151231 1.8152110 1.8442090 1.8590656 1.9287649 1.9435012 1.9937922 1.9968439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1021.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1532.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 566.240 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.676 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.25000 0.08333 149 MATRIX SIZE 890 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899835 -3.4893593 -3.4854878 -3.4848721 -3.4810487 -3.4800555 -2.5405628 -2.5386367 -2.1099437 -2.1097916 -2.1090953 -2.1090509 -2.1086906 -2.1086622 -2.1086452 -2.1085762 -2.1071740 -2.1071531 -1.3783709 -1.3403840 -1.1451229 -1.1444990 -1.1418492 -1.1416884 -1.1370418 -1.1153882 -0.3992158 -0.3333680 -0.0340437 -0.0247970 -0.0186705 0.0031131 0.0416253 0.0551838 0.1325983 0.1590697 0.1742241 0.2033614 0.2162645 0.2620483 0.2633511 0.3428081 0.3702818 0.3737138 0.3764314 0.3778062 0.4921912 0.5026074 0.5233492 0.5919643 0.6986239 0.7296473 0.7709674 0.7748484 0.7857270 0.7930142 0.8009941 0.8362827 0.8400196 0.8547007 0.8648937 0.8846656 1.0114368 1.0398676 1.0506428 1.0608748 1.0727061 1.0858686 1.1765288 1.2128165 1.2641706 1.3009749 1.3187786 1.3268997 1.3975404 1.4622627 1.5580821 1.6001115 1.6101533 1.6524053 1.6634173 1.6727405 1.7136900 1.7246780 1.8049048 1.8268485 1.8438612 1.8671924 1.9294708 1.9451646 1.9907628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1111.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1400.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 542.812 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.990 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.25000 0.16667 150 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899833 -3.4893593 -3.4854880 -3.4848723 -3.4810484 -3.4800547 -2.5405625 -2.5386369 -2.1099543 -2.1097925 -2.1091004 -2.1090589 -2.1086842 -2.1086560 -2.1086288 -2.1085751 -2.1071565 -2.1071295 -1.3783700 -1.3403842 -1.1451299 -1.1444917 -1.1418486 -1.1416910 -1.1370429 -1.1153804 -0.3993396 -0.3331188 -0.0342783 -0.0250240 -0.0188263 0.0031887 0.0417490 0.0552455 0.1324315 0.1558458 0.1775949 0.2032216 0.2169397 0.2620262 0.2634321 0.3427123 0.3702660 0.3741731 0.3764159 0.3778302 0.4923681 0.5025076 0.5242767 0.5921531 0.6995756 0.7296231 0.7691227 0.7746369 0.7852706 0.7891635 0.8051054 0.8255656 0.8371223 0.8553437 0.8649606 0.8984113 1.0022460 1.0340000 1.0540816 1.0616998 1.0754998 1.0847361 1.1772872 1.2266064 1.2651299 1.2976864 1.3246824 1.3384332 1.3969076 1.4640145 1.5378573 1.5859374 1.6069115 1.6340104 1.6587412 1.6800643 1.7179939 1.7346840 1.7941029 1.8385452 1.8488189 1.8840352 1.9317140 1.9498387 1.9853403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 924.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1540.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 462.103 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.25000 0.25000 151 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899826 -3.4893589 -3.4854880 -3.4848719 -3.4810492 -3.4800535 -2.5405622 -2.5386362 -2.1099444 -2.1097899 -2.1091009 -2.1090590 -2.1086696 -2.1086411 -2.1086118 -2.1085652 -2.1071667 -2.1071289 -1.3783692 -1.3403826 -1.1451296 -1.1444796 -1.1418482 -1.1417056 -1.1370382 -1.1153677 -0.3995071 -0.3327790 -0.0346253 -0.0253256 -0.0190034 0.0032726 0.0419199 0.0553325 0.1323170 0.1524679 0.1810608 0.2030385 0.2178481 0.2620065 0.2635341 0.3426012 0.3702661 0.3747246 0.3763984 0.3778657 0.4926203 0.5033900 0.5243932 0.5924711 0.7017259 0.7289451 0.7657625 0.7742622 0.7845991 0.7864057 0.8064469 0.8164924 0.8362208 0.8569637 0.8644281 0.9111743 0.9946339 1.0202170 1.0567167 1.0664069 1.0803202 1.0834637 1.1784322 1.2401677 1.2670173 1.3001441 1.3320987 1.3557157 1.3959146 1.4668053 1.5056823 1.5679077 1.5920686 1.6281884 1.6554906 1.6898981 1.7221079 1.7392297 1.7839472 1.8367496 1.8677110 1.8993458 1.9344921 1.9558801 1.9872971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1007.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 419.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.25000 0.33333 152 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899820 -3.4893587 -3.4854880 -3.4848717 -3.4810500 -3.4800532 -2.5405624 -2.5386359 -2.1099317 -2.1097994 -2.1091163 -2.1090570 -2.1086769 -2.1086341 -2.1086196 -2.1085647 -2.1071785 -2.1071405 -1.3783699 -1.3403823 -1.1451270 -1.1444735 -1.1418504 -1.1417198 -1.1370395 -1.1153632 -0.3996738 -0.3324401 -0.0350059 -0.0256104 -0.0191484 0.0033329 0.0420908 0.0554218 0.1323585 0.1495571 0.1839026 0.2028590 0.2187439 0.2619903 0.2636278 0.3425036 0.3702792 0.3752035 0.3763760 0.3778908 0.4928827 0.5056875 0.5229295 0.5928664 0.7053089 0.7269401 0.7625153 0.7730026 0.7800139 0.7881292 0.8024920 0.8158161 0.8351166 0.8588369 0.8637088 0.9211313 0.9868558 1.0110190 1.0574313 1.0671361 1.0808767 1.0889147 1.1794454 1.2475281 1.2698909 1.3088758 1.3439454 1.3734275 1.3986090 1.4691408 1.4701005 1.5367600 1.5826334 1.6335180 1.6530044 1.6942160 1.7254956 1.7430147 1.7748745 1.8302054 1.8861838 1.9087118 1.9361786 1.9630513 1.9962173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 404.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.25000 0.41667 153 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899833 -3.4893594 -3.4854879 -3.4848718 -3.4810496 -3.4800538 -2.5405627 -2.5386363 -2.1099296 -2.1098066 -2.1091230 -2.1090590 -2.1086868 -2.1086389 -2.1086189 -2.1085671 -2.1071692 -2.1071417 -1.3783695 -1.3403845 -1.1451293 -1.1444706 -1.1418526 -1.1417297 -1.1370433 -1.1153614 -0.3997952 -0.3321927 -0.0353071 -0.0258058 -0.0192375 0.0033625 0.0422164 0.0554861 0.1325149 0.1475370 0.1857428 0.2027273 0.2193868 0.2619825 0.2636930 0.3424466 0.3702965 0.3755226 0.3763531 0.3779043 0.4930765 0.5091061 0.5200175 0.5932053 0.7099894 0.7233346 0.7603830 0.7717941 0.7760040 0.7898167 0.7994549 0.8170984 0.8341571 0.8604429 0.8629838 0.9276244 0.9792695 1.0079330 1.0576029 1.0667341 1.0793177 1.0944976 1.1800959 1.2498304 1.2722909 1.3191366 1.3596794 1.3812608 1.4159718 1.4335341 1.4730198 1.5032322 1.5786306 1.6391642 1.6514688 1.6942199 1.7285382 1.7470602 1.7678143 1.8227330 1.8996126 1.9159008 1.9353407 1.9711393 1.9902681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1236.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 749.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 482.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 901.014 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.25000 0.50000 154 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899834 -3.4893594 -3.4854882 -3.4848723 -3.4810495 -3.4800536 -2.5405629 -2.5386360 -2.1099321 -2.1098116 -2.1091288 -2.1090610 -2.1086950 -2.1086312 -2.1086301 -2.1085724 -2.1071544 -2.1071426 -1.3783678 -1.3403861 -1.1451300 -1.1444684 -1.1418546 -1.1417365 -1.1370441 -1.1153548 -0.3998394 -0.3321022 -0.0354213 -0.0258732 -0.0192667 0.0033716 0.0422624 0.0555089 0.1326073 0.1468027 0.1863791 0.2026788 0.2196214 0.2619778 0.2637139 0.3424273 0.3703059 0.3756320 0.3763428 0.3779064 0.4931479 0.5115555 0.5177333 0.5933360 0.7133404 0.7203322 0.7596539 0.7717957 0.7739315 0.7905714 0.7985474 0.8176102 0.8337741 0.8611645 0.8625421 0.9299613 0.9760332 1.0074988 1.0575990 1.0665683 1.0786255 1.0964139 1.1802846 1.2502576 1.2731326 1.3236832 1.3673226 1.3908706 1.4096718 1.4310473 1.4759892 1.4825057 1.5773927 1.6414000 1.6511219 1.6934689 1.7301001 1.7489083 1.7648799 1.8193178 1.9046393 1.9200194 1.9336559 1.9771439 1.9811100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 989.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1548.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 507.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 917.066 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.28571 0.00000 155 MATRIX SIZE 893 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897546 -3.4890645 -3.4857915 -3.4851070 -3.4809887 -3.4801125 -2.5403535 -2.5386562 -2.1099256 -2.1097849 -2.1090896 -2.1090840 -2.1086984 -2.1086782 -2.1086460 -2.1085833 -2.1071760 -2.1071569 -1.3771336 -1.3439268 -1.1448372 -1.1448058 -1.1419519 -1.1417300 -1.1350915 -1.1156758 -0.3916577 -0.3323150 -0.0313752 -0.0216014 -0.0146316 0.0022360 0.0363123 0.0506155 0.1290079 0.1539793 0.1763247 0.2057844 0.2115235 0.2584345 0.2685268 0.3395424 0.3652760 0.3700509 0.3705369 0.3712919 0.4943961 0.5001761 0.5237587 0.5873833 0.6984705 0.7336180 0.7678784 0.7770784 0.7791753 0.7957212 0.8004195 0.8407516 0.8512285 0.8580884 0.8618231 0.8813193 1.0214411 1.0283300 1.0490039 1.0767809 1.0860920 1.1119026 1.1651865 1.1876318 1.2626281 1.3012430 1.3196654 1.3275649 1.3998934 1.4753597 1.5515593 1.6041658 1.6259607 1.6579308 1.6747070 1.6890696 1.7005100 1.7278913 1.8074120 1.8356362 1.8570198 1.8648053 1.9448620 1.9585596 1.9743883 1.9827911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5756.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1256.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 451.508 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.116 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.28571 0.08333 156 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897539 -3.4890637 -3.4857901 -3.4851072 -3.4809877 -3.4801117 -2.5403530 -2.5386560 -2.1099217 -2.1097766 -2.1090770 -2.1090681 -2.1086863 -2.1086661 -2.1086340 -2.1085715 -2.1071505 -2.1071287 -1.3771322 -1.3439258 -1.1448368 -1.1447973 -1.1419479 -1.1417259 -1.1350902 -1.1156688 -0.3916905 -0.3322499 -0.0314570 -0.0216310 -0.0146174 0.0022927 0.0363096 0.0506176 0.1287883 0.1527840 0.1776730 0.2057364 0.2117560 0.2584613 0.2685284 0.3395036 0.3652525 0.3700671 0.3705444 0.3713455 0.4946555 0.5002820 0.5241831 0.5874571 0.6986351 0.7333630 0.7673874 0.7771981 0.7784696 0.7939785 0.8028974 0.8408369 0.8469006 0.8521622 0.8625055 0.8913893 1.0129169 1.0352051 1.0485805 1.0711885 1.0885200 1.1122426 1.1655827 1.1954318 1.2626301 1.3004260 1.3232163 1.3286543 1.3990256 1.4758827 1.5476797 1.5894154 1.6299013 1.6576637 1.6654568 1.6805460 1.7218627 1.7284601 1.8076562 1.8412923 1.8515133 1.8743948 1.9463171 1.9578964 1.9727625 1.9863314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1274.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1405.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 559.728 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.642 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.28571 0.16667 157 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897541 -3.4890639 -3.4857904 -3.4851068 -3.4809875 -3.4801116 -2.5403531 -2.5386559 -2.1099213 -2.1097792 -2.1090835 -2.1090717 -2.1086839 -2.1086625 -2.1086249 -2.1085708 -2.1071473 -2.1071185 -1.3771314 -1.3439262 -1.1448387 -1.1447907 -1.1419484 -1.1417313 -1.1350919 -1.1156660 -0.3917803 -0.3320729 -0.0316898 -0.0217143 -0.0145750 0.0024322 0.0362947 0.0506241 0.1282118 0.1500189 0.1808167 0.2055984 0.2123754 0.2585299 0.2685129 0.3393833 0.3651892 0.3700923 0.3705558 0.3714543 0.4955912 0.5005565 0.5250779 0.5876502 0.6991288 0.7324863 0.7655522 0.7759639 0.7783017 0.7917160 0.8064608 0.8315774 0.8429136 0.8514199 0.8622262 0.9072588 1.0036321 1.0320681 1.0481576 1.0698699 1.0911202 1.1122164 1.1665462 1.2141823 1.2627697 1.2990479 1.3314400 1.3339339 1.3962397 1.4773800 1.5321606 1.5699384 1.6081999 1.6525275 1.6716245 1.6843051 1.7287279 1.7411040 1.8081666 1.8449719 1.8560651 1.8909780 1.9486315 1.9581417 1.9723774 1.9912478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 558.228 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.28571 0.25000 158 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897540 -3.4890637 -3.4857905 -3.4851071 -3.4809888 -3.4801106 -2.5403534 -2.5386558 -2.1099190 -2.1097840 -2.1090989 -2.1090610 -2.1086967 -2.1086634 -2.1086113 -2.1085717 -2.1071611 -2.1071236 -1.3771314 -1.3439278 -1.1448382 -1.1447828 -1.1419495 -1.1417448 -1.1350944 -1.1156638 -0.3919022 -0.3318315 -0.0320166 -0.0218162 -0.0145109 0.0025981 0.0362810 0.0506342 0.1274929 0.1469252 0.1843584 0.2054260 0.2132061 0.2586210 0.2684909 0.3392292 0.3651182 0.3701106 0.3705765 0.3715433 0.4974721 0.5009339 0.5256417 0.5879683 0.7001955 0.7308724 0.7628588 0.7729151 0.7792614 0.7900986 0.8085693 0.8205808 0.8439516 0.8513159 0.8615483 0.9216717 0.9972428 1.0174726 1.0488761 1.0739080 1.0957241 1.1112926 1.1676959 1.2358673 1.2634009 1.2987345 1.3388020 1.3493308 1.3919649 1.4795631 1.5033002 1.5549377 1.5746625 1.6592268 1.6727211 1.6929460 1.7301692 1.7523995 1.8082983 1.8379401 1.8744515 1.9076094 1.9496773 1.9597083 1.9773244 1.9978840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 898.674 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.28571 0.33333 159 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897535 -3.4890639 -3.4857901 -3.4851068 -3.4809891 -3.4801108 -2.5403534 -2.5386552 -2.1098961 -2.1097829 -2.1091020 -2.1090620 -2.1087043 -2.1086550 -2.1086192 -2.1085654 -2.1071696 -2.1071258 -1.3771316 -1.3439276 -1.1448345 -1.1447741 -1.1419508 -1.1417570 -1.1350934 -1.1156580 -0.3920231 -0.3315904 -0.0323509 -0.0218970 -0.0144382 0.0027344 0.0362745 0.0506497 0.1268574 0.1442639 0.1873827 0.2052589 0.2140268 0.2587134 0.2684668 0.3390966 0.3650656 0.3701232 0.3705990 0.3715726 0.5000680 0.5014571 0.5252678 0.5883512 0.7020104 0.7285350 0.7603578 0.7698717 0.7785805 0.7902153 0.8061933 0.8171249 0.8443598 0.8521255 0.8607563 0.9328343 0.9925811 1.0043891 1.0495044 1.0751502 1.1026040 1.1099629 1.1685498 1.2536805 1.2645939 1.3012277 1.3502932 1.3680846 1.3900703 1.4686886 1.4812400 1.5266233 1.5589101 1.6673038 1.6724821 1.6990145 1.7319083 1.7597134 1.8074305 1.8292050 1.8907339 1.9202875 1.9527325 1.9581937 1.9879139 1.9979236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1464.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 556.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.28571 0.41667 160 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897540 -3.4890640 -3.4857900 -3.4851067 -3.4809888 -3.4801108 -2.5403534 -2.5386551 -2.1098973 -2.1097894 -2.1091039 -2.1090643 -2.1086987 -2.1086328 -2.1086247 -2.1085682 -2.1071519 -2.1071384 -1.3771302 -1.3439275 -1.1448363 -1.1447676 -1.1419526 -1.1417623 -1.1350940 -1.1156539 -0.3921115 -0.3314143 -0.0326024 -0.0219475 -0.0143783 0.0028164 0.0362734 0.0506608 0.1264539 0.1424781 0.1893740 0.2051415 0.2146198 0.2587805 0.2684480 0.3390113 0.3650378 0.3701266 0.3706188 0.3715594 0.5012463 0.5033770 0.5241303 0.5886806 0.7040738 0.7260001 0.7586965 0.7678347 0.7761136 0.7923716 0.8022595 0.8176167 0.8441763 0.8533635 0.8599775 0.9400793 0.9859243 0.9998455 1.0499952 1.0746544 1.1071166 1.1097563 1.1689265 1.2633253 1.2658569 1.3066773 1.3620007 1.3797359 1.4064981 1.4344036 1.4744661 1.4996660 1.5539703 1.6695865 1.6772397 1.7005834 1.7341359 1.7643736 1.8062764 1.8202935 1.9007221 1.9336631 1.9556591 1.9563546 1.9786192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 959.454 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1570.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 561.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.28571 0.50000 161 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897543 -3.4890642 -3.4857901 -3.4851068 -3.4809889 -3.4801107 -2.5403535 -2.5386552 -2.1098985 -2.1097914 -2.1091053 -2.1090636 -2.1087045 -2.1086342 -2.1086307 -2.1085721 -2.1071416 -2.1071375 -1.3771300 -1.3439279 -1.1448363 -1.1447654 -1.1419536 -1.1417665 -1.1350966 -1.1156510 -0.3921437 -0.3313500 -0.0326952 -0.0219633 -0.0143570 0.0028425 0.0362745 0.0506644 0.1263194 0.1418482 0.1900633 0.2050986 0.2148353 0.2588058 0.2684406 0.3389803 0.3650311 0.3701241 0.3706270 0.3715459 0.5013904 0.5046312 0.5234324 0.5888116 0.7050963 0.7247645 0.7581068 0.7672005 0.7748415 0.7940511 0.8002293 0.8179962 0.8440200 0.8539427 0.8596096 0.9427013 0.9823264 0.9994876 1.0502125 1.0742805 1.1072940 1.1110725 1.1689994 1.2661614 1.2662107 1.3098861 1.3635986 1.3972849 1.4079776 1.4257768 1.4573242 1.4942464 1.5525153 1.6693479 1.6807826 1.7000369 1.7354524 1.7659640 1.8060951 1.8160135 1.9039946 1.9427200 1.9539975 1.9593232 1.9677982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1377.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1301.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 420.087 Mflops Seclr4(Backtransform (CPU)) : 0.030 605.913 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.32143 0.00000 162 MATRIX SIZE 889 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894961 -3.4887485 -3.4861137 -3.4853725 -3.4809221 -3.4801751 -2.5401384 -2.5386907 -2.1098760 -2.1097807 -2.1091025 -2.1090852 -2.1087083 -2.1086812 -2.1086405 -2.1085769 -2.1071662 -2.1071414 -1.3756651 -1.3475575 -1.1449632 -1.1445324 -1.1420777 -1.1418815 -1.1330153 -1.1162122 -0.3836919 -0.3318295 -0.0284076 -0.0183461 -0.0102913 0.0009475 0.0308495 0.0456689 0.1234463 0.1445611 0.1827874 0.2085449 0.2112199 0.2533573 0.2755767 0.3364990 0.3599779 0.3636530 0.3638045 0.3680044 0.4891957 0.5075663 0.5238064 0.5823775 0.6991815 0.7353722 0.7644170 0.7679639 0.7793639 0.8019936 0.8040678 0.8354255 0.8558894 0.8587025 0.8692655 0.8875021 1.0136776 1.0234941 1.0446475 1.0922668 1.0924600 1.1403920 1.1563671 1.1709967 1.2672699 1.2958230 1.3358844 1.3373622 1.4059166 1.4900400 1.5338912 1.5961756 1.6245712 1.6745507 1.6776769 1.6978562 1.7015971 1.7372186 1.7908217 1.8464228 1.8514124 1.8960144 1.9111979 1.9269132 1.9866128 1.9923209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1359.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1359.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 386.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 900.709 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.32143 0.08333 163 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894954 -3.4887478 -3.4861140 -3.4853721 -3.4809220 -3.4801740 -2.5401383 -2.5386906 -2.1098770 -2.1097782 -2.1091074 -2.1090897 -2.1086934 -2.1086845 -2.1086324 -2.1085831 -2.1071435 -2.1071307 -1.3756643 -1.3475565 -1.1449591 -1.1445344 -1.1420785 -1.1418802 -1.1330144 -1.1162100 -0.3837132 -0.3317873 -0.0284884 -0.0183134 -0.0102378 0.0010329 0.0307969 0.0456469 0.1231819 0.1436925 0.1838151 0.2084954 0.2114254 0.2533757 0.2755714 0.3364544 0.3599355 0.3636563 0.3638061 0.3679738 0.4896935 0.5076982 0.5242505 0.5824508 0.6991655 0.7350176 0.7632700 0.7691607 0.7782496 0.8007446 0.8058073 0.8359516 0.8513294 0.8591082 0.8613515 0.8997408 1.0075276 1.0270734 1.0437844 1.0835922 1.0981813 1.1402999 1.1566889 1.1808044 1.2672418 1.2974610 1.3351966 1.3396495 1.4043754 1.4903967 1.5314070 1.5790832 1.6291178 1.6525204 1.6881083 1.7002319 1.7172741 1.7361765 1.7954447 1.8501427 1.8517431 1.8972946 1.9110840 1.9297701 1.9830217 1.9930149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 917.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1496.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 388.963 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.642 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.32143 0.16667 164 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894954 -3.4887480 -3.4861139 -3.4853720 -3.4809219 -3.4801739 -2.5401385 -2.5386905 -2.1098778 -2.1097833 -2.1091114 -2.1090886 -2.1086975 -2.1086775 -2.1086259 -2.1085794 -2.1071420 -2.1071232 -1.3756637 -1.3475576 -1.1449543 -1.1445351 -1.1420786 -1.1418840 -1.1330183 -1.1162099 -0.3837718 -0.3316718 -0.0287089 -0.0182271 -0.0100845 0.0012494 0.0306523 0.0455837 0.1224697 0.1415163 0.1864031 0.2083620 0.2119603 0.2534389 0.2755540 0.3363368 0.3598260 0.3636464 0.3638150 0.3678551 0.4911833 0.5080337 0.5253378 0.5826612 0.6990984 0.7339944 0.7611951 0.7706263 0.7762772 0.7985087 0.8086215 0.8374093 0.8377508 0.8574897 0.8595932 0.9173860 0.9991500 1.0263650 1.0393953 1.0796708 1.1024038 1.1398841 1.1576328 1.2032557 1.2673578 1.3011834 1.3373959 1.3441288 1.3997558 1.4913313 1.5217474 1.5539707 1.5980992 1.6630900 1.6902563 1.7048446 1.7312769 1.7441011 1.8058219 1.8491155 1.8626803 1.9015750 1.9115918 1.9369604 1.9768074 1.9926114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.690 330.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1554.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 474.860 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.057 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.32143 0.25000 165 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894955 -3.4887475 -3.4861130 -3.4853719 -3.4809228 -3.4801739 -2.5401386 -2.5386902 -2.1098659 -2.1097794 -2.1091052 -2.1090767 -2.1087214 -2.1086746 -2.1086116 -2.1085710 -2.1071617 -2.1071285 -1.3756633 -1.3475586 -1.1449411 -1.1445309 -1.1420755 -1.1418962 -1.1330254 -1.1162089 -0.3838515 -0.3315139 -0.0290059 -0.0181083 -0.0098605 0.0015209 0.0304560 0.0454991 0.1215301 0.1388916 0.1895610 0.2082029 0.2126634 0.2535221 0.2755342 0.3361868 0.3596919 0.3636378 0.3638290 0.3676437 0.4936090 0.5084567 0.5264788 0.5829976 0.6991100 0.7324208 0.7590975 0.7693362 0.7766745 0.7956010 0.8108035 0.8251531 0.8398526 0.8555625 0.8597108 0.9331369 0.9933159 1.0152359 1.0364930 1.0813112 1.1082553 1.1390820 1.1587272 1.2291722 1.2680409 1.3040248 1.3462599 1.3518477 1.3925897 1.4919020 1.4991140 1.5363963 1.5610667 1.6763306 1.6903425 1.7119190 1.7330509 1.7613031 1.8159198 1.8460225 1.8759243 1.9086133 1.9139428 1.9432315 1.9772401 1.9897892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1345.351 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1400.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 568.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.32143 0.33333 166 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894959 -3.4887480 -3.4861129 -3.4853717 -3.4809227 -3.4801742 -2.5401387 -2.5386902 -2.1098604 -2.1097844 -2.1091067 -2.1090799 -2.1087192 -2.1086644 -2.1086109 -2.1085732 -2.1071561 -2.1071427 -1.3756622 -1.3475592 -1.1449305 -1.1445321 -1.1420770 -1.1419001 -1.1330301 -1.1162092 -0.3839309 -0.3313564 -0.0292999 -0.0179847 -0.0096172 0.0017613 0.0302541 0.0454179 0.1206382 0.1365440 0.1924064 0.2080558 0.2133404 0.2536049 0.2755063 0.3360490 0.3595757 0.3636273 0.3638369 0.3673852 0.4965727 0.5088364 0.5271215 0.5833764 0.6992341 0.7306312 0.7574466 0.7665504 0.7778034 0.7935207 0.8096666 0.8186711 0.8423420 0.8539298 0.8596454 0.9449661 0.9911326 1.0014526 1.0354433 1.0827008 1.1155060 1.1379842 1.1592846 1.2527427 1.2694300 1.3047476 1.3603448 1.3667125 1.3853238 1.4670666 1.4894385 1.5159304 1.5389126 1.6825675 1.6934655 1.7178270 1.7368988 1.7739204 1.8191032 1.8440126 1.8864406 1.9132503 1.9192719 1.9450490 1.9785997 1.9939264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1529.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1298.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 570.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.32143 0.41667 167 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894955 -3.4887483 -3.4861129 -3.4853718 -3.4809230 -3.4801737 -2.5401386 -2.5386901 -2.1098598 -2.1097863 -2.1091109 -2.1090799 -2.1087179 -2.1086567 -2.1086247 -2.1085736 -2.1071473 -2.1071404 -1.3756624 -1.3475589 -1.1449238 -1.1445339 -1.1420785 -1.1419045 -1.1330324 -1.1162061 -0.3839887 -0.3312411 -0.0295114 -0.0178942 -0.0094268 0.0019193 0.0301054 0.0453607 0.1200176 0.1349516 0.1943333 0.2079554 0.2138279 0.2536633 0.2754858 0.3359542 0.3595011 0.3636170 0.3638464 0.3671669 0.4991895 0.5090773 0.5271785 0.5836951 0.6994701 0.7291262 0.7564185 0.7644425 0.7770835 0.7948808 0.8045134 0.8180220 0.8443702 0.8526323 0.8595469 0.9520535 0.9909604 0.9917671 1.0348610 1.0829825 1.1214472 1.1369777 1.1591778 1.2676885 1.2728266 1.3046264 1.3706601 1.3806620 1.3973559 1.4348041 1.4667093 1.5033420 1.5333226 1.6822464 1.7007627 1.7189218 1.7429890 1.7826227 1.8136922 1.8446798 1.8941100 1.9131586 1.9274457 1.9464306 1.9658503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 521.102 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.32143 0.50000 168 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894954 -3.4887477 -3.4861123 -3.4853712 -3.4809223 -3.4801731 -2.5401383 -2.5386894 -2.1098466 -2.1097783 -2.1091091 -2.1090663 -2.1087055 -2.1086301 -2.1086136 -2.1085706 -2.1071372 -2.1071264 -1.3756615 -1.3475578 -1.1449170 -1.1445299 -1.1420781 -1.1419032 -1.1330274 -1.1161976 -0.3840093 -0.3311986 -0.0295875 -0.0178597 -0.0093518 0.0019732 0.0300543 0.0453423 0.1197978 0.1343898 0.1950125 0.2079237 0.2140059 0.2536883 0.2754797 0.3359253 0.3594791 0.3636195 0.3638538 0.3670867 0.5002746 0.5091566 0.5270871 0.5838244 0.6995931 0.7285393 0.7561262 0.7636950 0.7763808 0.7984861 0.7998630 0.8182463 0.8452248 0.8521412 0.8595076 0.9544933 0.9869945 0.9924535 1.0346885 1.0829707 1.1237349 1.1365775 1.1590099 1.2697455 1.2777479 1.3045685 1.3687604 1.4021630 1.4068958 1.4211438 1.4409489 1.5020059 1.5320316 1.6817345 1.7047001 1.7177563 1.7464191 1.7862271 1.8095083 1.8451665 1.8974391 1.9123324 1.9322724 1.9484104 1.9580297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 924.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1540.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 414.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.35714 0.00000 169 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4892117 -3.4884159 -3.4864521 -3.4856621 -3.4808511 -3.4802417 -2.5399242 -2.5387433 -2.1098557 -2.1097920 -2.1091311 -2.1091046 -2.1086962 -2.1086917 -2.1086234 -2.1085771 -2.1071595 -2.1071340 -1.3739503 -1.3511919 -1.1449737 -1.1442240 -1.1422305 -1.1421339 -1.1308824 -1.1170179 -0.3755003 -0.3322427 -0.0251399 -0.0149386 -0.0055810 -0.0008020 0.0251994 0.0403501 0.1177602 0.1345455 0.1904440 0.2116971 0.2131036 0.2481826 0.2831128 0.3337637 0.3535870 0.3570963 0.3585781 0.3643412 0.4868989 0.5123526 0.5247760 0.5769174 0.7011043 0.7353614 0.7603249 0.7605680 0.7799922 0.8075481 0.8095308 0.8281246 0.8547465 0.8575154 0.8860342 0.8950577 0.9975739 1.0246028 1.0411061 1.0901990 1.1066216 1.1368145 1.1505381 1.1773674 1.2799671 1.3063653 1.3447026 1.3504849 1.4219932 1.4971705 1.5215249 1.5944371 1.6163449 1.6597730 1.6795740 1.7074639 1.7344133 1.7431267 1.7691679 1.8298713 1.8430538 1.8583988 1.8857313 1.9408645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 455.978 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.35714 0.08333 170 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892111 -3.4884153 -3.4864529 -3.4856622 -3.4808516 -3.4802417 -2.5399239 -2.5387433 -2.1098519 -2.1097826 -2.1091201 -2.1091015 -2.1087097 -2.1086895 -2.1086176 -2.1085787 -2.1071392 -2.1071288 -1.3739496 -1.3511911 -1.1449687 -1.1442236 -1.1422261 -1.1421350 -1.1308843 -1.1170139 -0.3755121 -0.3322180 -0.0252102 -0.0148501 -0.0055191 -0.0006895 0.0251145 0.0403028 0.1174857 0.1338826 0.1912320 0.2116404 0.2133010 0.2482014 0.2831067 0.3337263 0.3535482 0.3570925 0.3585519 0.3642431 0.4875010 0.5126239 0.5251343 0.5770075 0.7009877 0.7351124 0.7583210 0.7628526 0.7788732 0.8076750 0.8093510 0.8286871 0.8522221 0.8561104 0.8752672 0.9101413 0.9947105 1.0244963 1.0399058 1.0851563 1.1083959 1.1411244 1.1510159 1.1844029 1.2802267 1.3078382 1.3438735 1.3516682 1.4204155 1.4964227 1.5200502 1.5748800 1.6183328 1.6478903 1.7012708 1.7076160 1.7364815 1.7402760 1.7789180 1.8306981 1.8416234 1.8622724 1.8882826 1.9401651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1266.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1367.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 412.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.35714 0.16667 171 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892107 -3.4884148 -3.4864528 -3.4856625 -3.4808513 -3.4802413 -2.5399239 -2.5387431 -2.1098509 -2.1097863 -2.1091173 -2.1090967 -2.1087113 -2.1086861 -2.1086116 -2.1085767 -2.1071330 -2.1071238 -1.3739494 -1.3511910 -1.1449584 -1.1442232 -1.1422273 -1.1421327 -1.1308892 -1.1170165 -0.3755441 -0.3321499 -0.0253952 -0.0146079 -0.0053398 -0.0003912 0.0248744 0.0401719 0.1167393 0.1321619 0.1932894 0.2115139 0.2138022 0.2482511 0.2830877 0.3336402 0.3534385 0.3570791 0.3584927 0.3639593 0.4892434 0.5133065 0.5261033 0.5772440 0.7005768 0.7344269 0.7565260 0.7652883 0.7764231 0.8052110 0.8108342 0.8302141 0.8414327 0.8550295 0.8694271 0.9289535 0.9889647 1.0224657 1.0338548 1.0810779 1.1122344 1.1466722 1.1525576 1.2034865 1.2810494 1.3117463 1.3436725 1.3544911 1.4157815 1.4938012 1.5140068 1.5480757 1.5863445 1.6642151 1.7021697 1.7231716 1.7417724 1.7464315 1.7959317 1.8332287 1.8420915 1.8681592 1.8973341 1.9387973 1.9978833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1424.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 814.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 498.213 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.589 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.35714 0.25000 172 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892105 -3.4884150 -3.4864525 -3.4856616 -3.4808522 -3.4802411 -2.5399240 -2.5387429 -2.1098428 -2.1097822 -2.1091199 -2.1090979 -2.1087266 -2.1086838 -2.1086084 -2.1085703 -2.1071595 -2.1071264 -1.3739492 -1.3511917 -1.1449476 -1.1442220 -1.1422259 -1.1421421 -1.1308970 -1.1170168 -0.3755880 -0.3320564 -0.0256456 -0.0142831 -0.0050648 -0.0000014 0.0245257 0.0399975 0.1157385 0.1299865 0.1959179 0.2113756 0.2144381 0.2483225 0.2830615 0.3335226 0.3532952 0.3570683 0.3584204 0.3635365 0.4918659 0.5141136 0.5273518 0.5775855 0.6999220 0.7334590 0.7550335 0.7667113 0.7745886 0.8010826 0.8123773 0.8282224 0.8331937 0.8541159 0.8678534 0.9450969 0.9844812 1.0149621 1.0267350 1.0825081 1.1179543 1.1496020 1.1545544 1.2279147 1.2824286 1.3156543 1.3488228 1.3594096 1.4087980 1.4877283 1.4975177 1.5272614 1.5533407 1.6801357 1.6969198 1.7330208 1.7498257 1.7628348 1.8088701 1.8378872 1.8461900 1.8753138 1.9085259 1.9403415 1.9875439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2263.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1234.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 469.189 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.358 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.35714 0.33333 173 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892109 -3.4884150 -3.4864520 -3.4856616 -3.4808521 -3.4802409 -2.5399238 -2.5387428 -2.1098360 -2.1097843 -2.1091149 -2.1090896 -2.1087222 -2.1086692 -2.1086086 -2.1085729 -2.1071459 -2.1071363 -1.3739473 -1.3511920 -1.1449358 -1.1442217 -1.1422248 -1.1421428 -1.1309024 -1.1170172 -0.3756319 -0.3319631 -0.0258868 -0.0139649 -0.0047477 0.0003638 0.0241523 0.0398214 0.1147627 0.1279741 0.1983810 0.2112562 0.2150376 0.2483918 0.2830357 0.3334160 0.3531573 0.3570541 0.3583655 0.3630809 0.4948235 0.5147990 0.5284496 0.5779764 0.6992244 0.7324907 0.7539891 0.7659219 0.7749205 0.7973055 0.8118956 0.8196953 0.8353644 0.8531845 0.8673569 0.9554938 0.9842542 1.0038161 1.0234216 1.0849194 1.1248969 1.1508216 1.1555708 1.2512357 1.2840680 1.3165881 1.3637726 1.3683961 1.4010581 1.4647332 1.4846572 1.5006589 1.5398301 1.6855079 1.6985007 1.7390345 1.7595250 1.7781699 1.8123499 1.8420830 1.8564972 1.8810122 1.9152618 1.9464386 1.9758224 1.9923445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 997.776 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1529.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 504.370 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.35714 0.41667 174 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892106 -3.4884152 -3.4864523 -3.4856621 -3.4808524 -3.4802410 -2.5399238 -2.5387429 -2.1098521 -2.1097886 -2.1091198 -2.1090967 -2.1087187 -2.1086622 -2.1086219 -2.1085745 -2.1071509 -2.1071423 -1.3739480 -1.3511921 -1.1449286 -1.1442279 -1.1422273 -1.1421450 -1.1309090 -1.1170172 -0.3756639 -0.3318947 -0.0260591 -0.0137377 -0.0044871 0.0006146 0.0238612 0.0396947 0.1140628 0.1265829 0.2000905 0.2111793 0.2154569 0.2484405 0.2830122 0.3333363 0.3530577 0.3570349 0.3583337 0.3627293 0.4972342 0.5152266 0.5291050 0.5782840 0.6986412 0.7317566 0.7533797 0.7644285 0.7753453 0.7965880 0.8068554 0.8173718 0.8371696 0.8524411 0.8671733 0.9594220 0.9877376 0.9952216 1.0217434 1.0862683 1.1311868 1.1509498 1.1552261 1.2685081 1.2851757 1.3153807 1.3812853 1.3883780 1.3964503 1.4353482 1.4571557 1.4879728 1.5376941 1.6833583 1.7050098 1.7412328 1.7693929 1.7897047 1.8084221 1.8448277 1.8656254 1.8853259 1.9186564 1.9455728 1.9651723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.35714 0.50000 175 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4892108 -3.4884153 -3.4864519 -3.4856621 -3.4808519 -3.4802408 -2.5399240 -2.5387428 -2.1098527 -2.1097919 -2.1091125 -2.1090976 -2.1087243 -2.1086626 -2.1086102 -2.1085806 -2.1071430 -2.1071400 -1.3739472 -1.3511933 -1.1449235 -1.1442284 -1.1422268 -1.1421450 -1.1309121 -1.1170179 -0.3756759 -0.3318696 -0.0261210 -0.0136552 -0.0043837 0.0007031 0.0237526 0.0396478 0.1138110 0.1260886 0.2006996 0.2111539 0.2156065 0.2484612 0.2830051 0.3333094 0.3530264 0.3570296 0.3583273 0.3625970 0.4981801 0.5153706 0.5293063 0.5784055 0.6984167 0.7314954 0.7531724 0.7638218 0.7752771 0.7983334 0.8027766 0.8172490 0.8378365 0.8521672 0.8671403 0.9602262 0.9901862 0.9915633 1.0212230 1.0866591 1.1339601 1.1507005 1.1548027 1.2752939 1.2854161 1.3144307 1.3874859 1.4057826 1.4077886 1.4192350 1.4270707 1.4860834 1.5374856 1.6823628 1.7077238 1.7414773 1.7742220 1.7959878 1.8035119 1.8461894 1.8663197 1.8910497 1.9180656 1.9426229 1.9622311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 876.664 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1554.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 410.689 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.39286 0.00000 176 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889036 -3.4880704 -3.4868035 -3.4859735 -3.4807768 -3.4803130 -2.5397153 -2.5388168 -2.1098417 -2.1097922 -2.1091280 -2.1091126 -2.1087084 -2.1086815 -2.1086075 -2.1085823 -2.1071270 -2.1071194 -1.3719749 -1.3547531 -1.1448337 -1.1439203 -1.1424733 -1.1424018 -1.1287384 -1.1180799 -0.3673411 -0.3337603 -0.0216845 -0.0112916 -0.0029870 -0.0005028 0.0194075 0.0346888 0.1130554 0.1254680 0.1982661 0.2152328 0.2154796 0.2430024 0.2910298 0.3311253 0.3467295 0.3507893 0.3548854 0.3605731 0.4870551 0.5116756 0.5296536 0.5710562 0.7046695 0.7342265 0.7545895 0.7560880 0.7816653 0.8094853 0.8171730 0.8225102 0.8503077 0.8562337 0.9037899 0.9063461 0.9824933 1.0243024 1.0379685 1.0771621 1.1163172 1.1257830 1.1495218 1.1841765 1.2929593 1.3408040 1.3533949 1.3550009 1.4462056 1.4858024 1.5332816 1.5972725 1.6075103 1.6460193 1.6701523 1.7135451 1.7431041 1.7471595 1.7699575 1.7734051 1.8077938 1.8559721 1.8707372 1.9760717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1270.609 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1345.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 397.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.39286 0.08333 177 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889039 -3.4880700 -3.4868031 -3.4859740 -3.4807774 -3.4803131 -2.5397154 -2.5388165 -2.1098294 -2.1097889 -2.1091335 -2.1091134 -2.1087121 -2.1086935 -2.1086125 -2.1085843 -2.1071369 -2.1071217 -1.3719753 -1.3547524 -1.1448317 -1.1439161 -1.1424749 -1.1424042 -1.1287395 -1.1180819 -0.3673456 -0.3337468 -0.0217278 -0.0111766 -0.0028548 -0.0004537 0.0193106 0.0346247 0.1127753 0.1249394 0.1988727 0.2151329 0.2157317 0.2430155 0.2910207 0.3311097 0.3466865 0.3507906 0.3548268 0.3604346 0.4876962 0.5121285 0.5298578 0.5711416 0.7045098 0.7341569 0.7536337 0.7574439 0.7805976 0.8097750 0.8159289 0.8232681 0.8494318 0.8535059 0.8906520 0.9234068 0.9806211 1.0233312 1.0364882 1.0741364 1.1159977 1.1314734 1.1509985 1.1899172 1.2936446 1.3413787 1.3509599 1.3568960 1.4454540 1.4836396 1.5310977 1.5757628 1.6064016 1.6443710 1.6881674 1.7110626 1.7388819 1.7581052 1.7721473 1.7787503 1.8074144 1.8611705 1.8697861 1.9735000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 437.722 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.39286 0.16667 178 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889033 -3.4880697 -3.4868035 -3.4859742 -3.4807772 -3.4803131 -2.5397151 -2.5388167 -2.1098319 -2.1097855 -2.1091268 -2.1091070 -2.1087222 -2.1086985 -2.1086162 -2.1085793 -2.1071301 -2.1071261 -1.3719754 -1.3547527 -1.1448216 -1.1439174 -1.1424725 -1.1424016 -1.1287464 -1.1180840 -0.3673576 -0.3337105 -0.0218458 -0.0108520 -0.0024946 -0.0003064 0.0190309 0.0344489 0.1120150 0.1235413 0.2004915 0.2150195 0.2162484 0.2430550 0.2910007 0.3310652 0.3465925 0.3507772 0.3546712 0.3600574 0.4895117 0.5133229 0.5304370 0.5714070 0.7040626 0.7339999 0.7524811 0.7597878 0.7779915 0.8094957 0.8130096 0.8252584 0.8422565 0.8509427 0.8828663 0.9416246 0.9769462 1.0202346 1.0299624 1.0724595 1.1183039 1.1388905 1.1555426 1.2054356 1.2959830 1.3429357 1.3484068 1.3592239 1.4433233 1.4775685 1.5204514 1.5523258 1.5770885 1.6634861 1.6951613 1.7170331 1.7462439 1.7643480 1.7810168 1.7921783 1.8124152 1.8639029 1.8779943 1.9671191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 943.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 707.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 486.847 Mflops Seclr4(Backtransform (CPU)) : 0.020 869.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.39286 0.25000 179 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889030 -3.4880694 -3.4868033 -3.4859741 -3.4807766 -3.4803126 -2.5397149 -2.5388161 -2.1098301 -2.1097810 -2.1091258 -2.1091092 -2.1087249 -2.1086859 -2.1086054 -2.1085699 -2.1071368 -2.1071231 -1.3719738 -1.3547531 -1.1448079 -1.1439175 -1.1424709 -1.1423996 -1.1287532 -1.1180845 -0.3673744 -0.3336604 -0.0220065 -0.0103971 -0.0020032 -0.0000757 0.0186094 0.0342087 0.1109877 0.1217268 0.2026144 0.2149258 0.2168819 0.2431108 0.2909727 0.3310102 0.3464585 0.3507638 0.3544799 0.3595251 0.4921443 0.5148405 0.5312564 0.5717749 0.7033713 0.7338277 0.7516184 0.7624076 0.7749462 0.8056424 0.8118171 0.8264484 0.8323642 0.8503382 0.8797961 0.9545023 0.9768046 1.0150058 1.0200581 1.0760289 1.1228643 1.1432220 1.1613599 1.2257626 1.2996202 1.3439263 1.3508353 1.3627323 1.4399191 1.4685166 1.4974289 1.5257344 1.5588728 1.6772288 1.6913654 1.7289944 1.7610147 1.7684162 1.7890551 1.8045258 1.8304172 1.8626015 1.8951251 1.9613427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3798.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1243.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 474.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.39286 0.33333 180 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889032 -3.4880694 -3.4868032 -3.4859741 -3.4807781 -3.4803125 -2.5397152 -2.5388163 -2.1098316 -2.1097871 -2.1091320 -2.1091104 -2.1087266 -2.1086766 -2.1086112 -2.1085767 -2.1071494 -2.1071402 -1.3719736 -1.3547537 -1.1447995 -1.1439219 -1.1424747 -1.1424011 -1.1287617 -1.1180896 -0.3673912 -0.3336104 -0.0221697 -0.0099374 -0.0015178 0.0001962 0.0181336 0.0339661 0.1099739 0.1200073 0.2046404 0.2148532 0.2174756 0.2431655 0.2909426 0.3309527 0.3463200 0.3507478 0.3543099 0.3589624 0.4949772 0.5162175 0.5320906 0.5721669 0.7026121 0.7336517 0.7509795 0.7647774 0.7723639 0.8005993 0.8112065 0.8193920 0.8319876 0.8498246 0.8786239 0.9571056 0.9843443 1.0065910 1.0145970 1.0807230 1.1287119 1.1452458 1.1653479 1.2448270 1.3023057 1.3456024 1.3616529 1.3696285 1.4350793 1.4559150 1.4721850 1.4915702 1.5554617 1.6766560 1.6961920 1.7389063 1.7699915 1.7753575 1.7961375 1.8160581 1.8502443 1.8653552 1.9095555 1.9617339 1.9790746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1349.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 570.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.39286 0.41667 181 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889032 -3.4880695 -3.4868034 -3.4859738 -3.4807784 -3.4803128 -2.5397155 -2.5388166 -2.1098313 -2.1097938 -2.1091245 -2.1091082 -2.1087348 -2.1086845 -2.1086100 -2.1085845 -2.1071552 -2.1071484 -1.3719743 -1.3547551 -1.1447919 -1.1439232 -1.1424748 -1.1424002 -1.1287696 -1.1180984 -0.3674040 -0.3335738 -0.0222854 -0.0095965 -0.0011658 0.0004339 0.0177437 0.0337892 0.1092398 0.1188005 0.2060716 0.2148163 0.2178873 0.2432053 0.2909235 0.3309120 0.3462204 0.3507328 0.3542023 0.3585385 0.4971924 0.5171374 0.5326991 0.5724782 0.7020178 0.7335562 0.7505764 0.7661025 0.7708746 0.7977247 0.8085599 0.8143572 0.8336343 0.8494741 0.8781771 0.9560910 0.9910238 1.0004223 1.0127297 1.0838419 1.1347314 1.1452496 1.1668680 1.2580085 1.3023860 1.3481122 1.3807562 1.3839391 1.4244875 1.4410786 1.4459929 1.4693999 1.5552830 1.6735426 1.7003128 1.7482599 1.7677482 1.7849567 1.8009771 1.8286373 1.8552256 1.8776565 1.9166932 1.9501002 1.9809322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 548.260 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.39286 0.50000 182 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889032 -3.4880699 -3.4868032 -3.4859739 -3.4807781 -3.4803126 -2.5397153 -2.5388165 -2.1098273 -2.1097977 -2.1091267 -2.1091083 -2.1087347 -2.1086833 -2.1086121 -2.1085876 -2.1071420 -2.1071414 -1.3719737 -1.3547551 -1.1447893 -1.1439223 -1.1424752 -1.1424009 -1.1287702 -1.1180952 -0.3674084 -0.3335602 -0.0223270 -0.0094706 -0.0010383 0.0005306 0.0175941 0.0337245 0.1089728 0.1183688 0.2065852 0.2148066 0.2180306 0.2432201 0.2909148 0.3308969 0.3461810 0.3507292 0.3541666 0.3583870 0.4980396 0.5174512 0.5329172 0.5725952 0.7018063 0.7335214 0.7504544 0.7663924 0.7705213 0.7973124 0.8060952 0.8135557 0.8342688 0.8493334 0.8780379 0.9555530 0.9923303 0.9991561 1.0125309 1.0848817 1.1380575 1.1442650 1.1671071 1.2627249 1.3018460 1.3491937 1.3951698 1.4085114 1.4098492 1.4160766 1.4374672 1.4647962 1.5553932 1.6723650 1.7015072 1.7537775 1.7645985 1.7881435 1.8025862 1.8388223 1.8486172 1.8892914 1.9156912 1.9417901 1.9870960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 896.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.42857 0.00000 183 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885767 -3.4877163 -3.4871612 -3.4863028 -3.4807001 -3.4803877 -2.5395173 -2.5389121 -2.1098036 -2.1097781 -2.1091315 -2.1091162 -2.1087166 -2.1086848 -2.1086085 -2.1085773 -2.1071160 -2.1071137 -1.3697326 -1.3581792 -1.1445668 -1.1436178 -1.1428799 -1.1426005 -1.1266250 -1.1193940 -0.3594937 -0.3365201 -0.0181795 -0.0072613 -0.0055446 0.0049193 0.0135685 0.0287588 0.1099563 0.1181188 0.2054625 0.2171577 0.2191507 0.2378875 0.2991930 0.3278404 0.3408805 0.3451847 0.3525781 0.3570842 0.4891831 0.5076969 0.5366312 0.5647934 0.7097957 0.7320350 0.7505065 0.7514793 0.7845998 0.8063684 0.8225915 0.8244782 0.8455989 0.8529431 0.9135374 0.9278909 0.9699097 1.0209783 1.0357446 1.0570080 1.1197749 1.1209869 1.1547603 1.1834943 1.3059033 1.3493090 1.3650952 1.3926355 1.4413191 1.5071695 1.5479939 1.5991313 1.6035813 1.6314256 1.6578192 1.7023374 1.7065470 1.7380879 1.7527736 1.7540388 1.8096128 1.8540383 1.8809749 1.9847977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.42857 0.08333 184 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4885769 -3.4877163 -3.4871610 -3.4863037 -3.4807007 -3.4803879 -2.5395176 -2.5389125 -2.1098173 -2.1097795 -2.1091316 -2.1091222 -2.1087204 -2.1086960 -2.1086084 -2.1085841 -2.1071358 -2.1071185 -1.3697333 -1.3581808 -1.1445651 -1.1436226 -1.1428806 -1.1426013 -1.1266299 -1.1193987 -0.3594935 -0.3365134 -0.0181813 -0.0071856 -0.0053749 0.0049404 0.0134836 0.0286913 0.1096668 0.1176816 0.2059326 0.2173349 0.2191508 0.2378962 0.2991843 0.3278392 0.3408442 0.3451779 0.3524849 0.3569296 0.4898204 0.5082161 0.5367821 0.5648937 0.7096779 0.7321395 0.7500244 0.7523623 0.7836203 0.8061208 0.8224307 0.8239465 0.8451879 0.8502897 0.9054489 0.9384140 0.9691003 1.0208134 1.0339653 1.0550866 1.1186296 1.1259419 1.1572429 1.1886036 1.3065917 1.3484756 1.3645348 1.3930867 1.4404753 1.5054954 1.5419427 1.5800606 1.5994107 1.6356252 1.6699479 1.6986145 1.7114425 1.7419540 1.7534214 1.7642992 1.8119473 1.8582367 1.8787456 1.9804276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 914.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 522.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.42857 0.16667 185 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4885773 -3.4877159 -3.4871609 -3.4863038 -3.4807000 -3.4803885 -2.5395175 -2.5389124 -2.1098183 -2.1097777 -2.1091376 -2.1091229 -2.1087270 -2.1087063 -2.1086078 -2.1085882 -2.1071388 -2.1071241 -1.3697332 -1.3581811 -1.1445589 -1.1436233 -1.1428793 -1.1426030 -1.1266360 -1.1194009 -0.3594930 -0.3364947 -0.0181871 -0.0069294 -0.0049398 0.0050074 0.0132374 0.0285066 0.1088827 0.1165132 0.2071986 0.2178046 0.2191657 0.2379243 0.2991625 0.3278345 0.3407600 0.3451662 0.3522381 0.3565130 0.4916032 0.5096249 0.5372028 0.5651683 0.7094873 0.7325073 0.7495091 0.7540553 0.7811764 0.8052480 0.8186733 0.8254678 0.8408409 0.8466431 0.8975212 0.9493834 0.9714939 1.0183461 1.0273549 1.0558610 1.1206285 1.1319606 1.1639516 1.2020393 1.3091512 1.3467943 1.3635050 1.3943752 1.4380625 1.5001639 1.5232348 1.5538254 1.5823930 1.6489995 1.6769109 1.6987320 1.7238458 1.7533262 1.7564546 1.7874688 1.8193502 1.8687953 1.8747618 1.9702784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 873.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 571.465 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.42857 0.25000 186 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4885768 -3.4877156 -3.4871614 -3.4863038 -3.4806999 -3.4803876 -2.5395177 -2.5389118 -2.1098120 -2.1097847 -2.1091385 -2.1091241 -2.1087294 -2.1086987 -2.1086027 -2.1085791 -2.1071332 -2.1071239 -1.3697316 -1.3581823 -1.1445458 -1.1436226 -1.1428737 -1.1426017 -1.1266428 -1.1194071 -0.3594925 -0.3364688 -0.0182061 -0.0064984 -0.0043864 0.0051240 0.0128538 0.0282517 0.1078202 0.1149712 0.2088821 0.2183551 0.2192665 0.2379656 0.2991351 0.3278303 0.3406418 0.3451533 0.3519231 0.3559414 0.4941332 0.5115036 0.5377980 0.5655676 0.7092453 0.7330751 0.7491326 0.7563319 0.7780262 0.8034644 0.8135389 0.8255861 0.8331722 0.8461671 0.8933756 0.9500494 0.9827623 1.0138671 1.0173654 1.0624765 1.1245259 1.1365690 1.1718561 1.2189669 1.3139191 1.3471679 1.3639732 1.3962322 1.4345054 1.4862738 1.5026691 1.5199981 1.5769099 1.6546947 1.6730123 1.7095121 1.7345932 1.7641591 1.7686779 1.8143861 1.8319268 1.8689649 1.8874448 1.9604659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1372.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 561.251 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.42857 0.33333 187 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4885765 -3.4877156 -3.4871617 -3.4863037 -3.4807014 -3.4803877 -2.5395178 -2.5389121 -2.1098115 -2.1097842 -2.1091321 -2.1091205 -2.1087382 -2.1086901 -2.1086119 -2.1085831 -2.1071493 -2.1071418 -1.3697319 -1.3581825 -1.1445371 -1.1436239 -1.1428751 -1.1426004 -1.1266535 -1.1194141 -0.3594921 -0.3364433 -0.0182389 -0.0059929 -0.0038627 0.0052755 0.0124018 0.0279901 0.1067679 0.1134854 0.2105017 0.2187099 0.2195554 0.2380064 0.2991075 0.3278238 0.3405194 0.3451372 0.3516233 0.3553483 0.4967811 0.5133240 0.5384141 0.5659804 0.7090133 0.7336557 0.7488406 0.7589438 0.7748043 0.8001608 0.8096597 0.8186485 0.8326914 0.8460843 0.8914356 0.9475220 0.9925921 1.0076327 1.0127840 1.0700855 1.1293421 1.1394874 1.1774510 1.2339209 1.3181195 1.3557467 1.3689716 1.3982361 1.4303450 1.4597132 1.4792524 1.4979042 1.5757060 1.6555587 1.6679087 1.7218016 1.7404581 1.7722370 1.7837347 1.8380205 1.8474651 1.8716212 1.9038823 1.9574227 1.9855643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1283.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 407.139 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.918 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.42857 0.41667 188 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4885763 -3.4877157 -3.4871620 -3.4863043 -3.4807021 -3.4803879 -2.5395178 -2.5389125 -2.1098130 -2.1097850 -2.1091368 -2.1091229 -2.1087415 -2.1087025 -2.1086139 -2.1085927 -2.1071577 -2.1071534 -1.3697328 -1.3581832 -1.1445312 -1.1436267 -1.1428745 -1.1426009 -1.1266605 -1.1194220 -0.3594916 -0.3364243 -0.0182650 -0.0055823 -0.0034896 0.0054213 0.0120120 0.0277928 0.1060028 0.1124300 0.2116489 0.2188511 0.2198823 0.2380368 0.2990855 0.3278204 0.3404235 0.3451245 0.3514186 0.3549078 0.4987966 0.5146112 0.5388733 0.5662941 0.7088934 0.7341229 0.7486316 0.7614240 0.7720318 0.7967689 0.8080594 0.8118839 0.8339182 0.8460400 0.8905812 0.9455731 0.9943491 1.0021435 1.0164206 1.0754471 1.1342945 1.1404231 1.1798487 1.2432263 1.3191794 1.3759815 1.3810692 1.3997307 1.4242164 1.4327074 1.4463822 1.4923237 1.5756133 1.6553233 1.6642452 1.7297194 1.7452953 1.7751863 1.7948833 1.8529865 1.8635392 1.8780846 1.9137529 1.9549606 1.9723489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1381.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 405.760 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.42857 0.50000 189 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4885767 -3.4877154 -3.4871616 -3.4863044 -3.4807014 -3.4803878 -2.5395177 -2.5389123 -2.1098153 -2.1097830 -2.1091373 -2.1091168 -2.1087363 -2.1087012 -2.1086129 -2.1085975 -2.1071442 -2.1071366 -1.3697327 -1.3581826 -1.1445274 -1.1436272 -1.1428698 -1.1426005 -1.1266609 -1.1194223 -0.3594913 -0.3364172 -0.0182759 -0.0054232 -0.0033534 0.0054876 0.0118553 0.0277209 0.1057241 0.1120501 0.2120583 0.2188927 0.2200148 0.2380496 0.2990798 0.3278233 0.3403885 0.3451190 0.3513521 0.3547497 0.4995569 0.5150731 0.5390438 0.5664177 0.7088887 0.7343017 0.7485590 0.7626908 0.7707203 0.7954893 0.8080071 0.8089855 0.8344414 0.8460143 0.8903579 0.9448783 0.9937293 1.0004355 1.0188707 1.0773264 1.1373269 1.1396877 1.1803739 1.2462212 1.3191057 1.3942041 1.3984622 1.4029377 1.4059808 1.4144011 1.4334758 1.4906539 1.5756799 1.6552191 1.6628970 1.7320909 1.7478922 1.7751545 1.7990798 1.8589714 1.8695431 1.8832180 1.9155074 1.9466526 1.9779577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 370.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.03571 0.46429 0.00000 190 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882351 -3.4875223 -3.4873585 -3.4866469 -3.4806219 -3.4804657 -2.5393357 -2.5390313 -2.1098117 -2.1097859 -2.1091340 -2.1091251 -2.1087212 -2.1086983 -2.1086058 -2.1085862 -2.1071188 -2.1071133 -1.3672219 -1.3614250 -1.1442064 -1.1433692 -1.1432986 -1.1428249 -1.1245986 -1.1209412 -0.3522447 -0.3405721 -0.0147564 -0.0083997 -0.0027263 0.0078184 0.0106403 0.0226780 0.1087943 0.1128380 0.2113464 0.2172817 0.2234404 0.2328897 0.3074235 0.3225910 0.3378645 0.3407589 0.3517506 0.3542387 0.4928068 0.5026330 0.5439686 0.5581606 0.7160080 0.7281907 0.7479373 0.7481217 0.7887474 0.8002333 0.8263636 0.8300887 0.8419451 0.8482167 0.9239998 0.9409294 0.9684852 1.0091998 1.0349022 1.0415298 1.1193199 1.1197347 1.1632029 1.1787629 1.3190571 1.3414730 1.3800202 1.4196549 1.4484107 1.5355958 1.5593294 1.5912390 1.6104701 1.6188809 1.6443714 1.6719264 1.6801665 1.7051676 1.7448103 1.7512931 1.8320140 1.8502235 1.9050626 1.9672247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 749.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 548.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 865.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.46429 0.08333 191 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4882347 -3.4875222 -3.4873575 -3.4866468 -3.4806222 -3.4804647 -2.5393354 -2.5390309 -2.1097998 -2.1097856 -2.1091315 -2.1091258 -2.1087113 -2.1086918 -2.1085969 -2.1085818 -2.1071313 -2.1071183 -1.3672220 -1.3614239 -1.1442046 -1.1433673 -1.1432934 -1.1428234 -1.1245960 -1.1209429 -0.3522420 -0.3405677 -0.0147036 -0.0082818 -0.0026527 0.0077623 0.0106440 0.0226246 0.1084900 0.1124636 0.2117136 0.2175150 0.2234377 0.2328965 0.3074199 0.3225949 0.3378457 0.3407584 0.3516332 0.3540903 0.4934240 0.5031877 0.5440996 0.5582719 0.7160672 0.7284407 0.7477744 0.7486239 0.7879585 0.7997701 0.8266324 0.8289443 0.8414723 0.8459686 0.9192204 0.9423812 0.9727354 1.0119662 1.0326061 1.0387433 1.1194503 1.1227156 1.1664433 1.1832693 1.3195622 1.3411222 1.3789205 1.4183571 1.4486868 1.5339376 1.5509951 1.5783253 1.6092374 1.6137366 1.6514945 1.6678032 1.6915000 1.7118808 1.7490518 1.7586294 1.8345542 1.8535316 1.9023454 1.9630926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 943.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1543.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 503.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 869.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.46429 0.16667 192 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4882347 -3.4875224 -3.4873572 -3.4866473 -3.4806220 -3.4804647 -2.5393356 -2.5390309 -2.1098051 -2.1097878 -2.1091317 -2.1091285 -2.1087149 -2.1087041 -2.1085956 -2.1085819 -2.1071317 -2.1071302 -1.3672211 -1.3614259 -1.1441988 -1.1433679 -1.1432916 -1.1428228 -1.1246038 -1.1209495 -0.3522355 -0.3405565 -0.0145696 -0.0079488 -0.0024453 0.0076002 0.0106453 0.0224711 0.1076618 0.1114558 0.2127032 0.2181392 0.2234268 0.2329127 0.3074020 0.3225946 0.3377953 0.3407448 0.3513080 0.3536790 0.4951224 0.5046972 0.5444643 0.5585738 0.7162772 0.7291282 0.7477485 0.7495658 0.7858384 0.7984497 0.8240608 0.8279085 0.8386404 0.8423861 0.9124041 0.9407080 0.9844479 1.0147633 1.0261194 1.0374595 1.1220532 1.1271849 1.1747169 1.1948366 1.3216844 1.3408230 1.3761433 1.4148617 1.4492716 1.5207209 1.5397376 1.5493225 1.6005820 1.6158807 1.6513661 1.6701286 1.7090642 1.7282444 1.7613789 1.7778025 1.8425868 1.8630840 1.8961138 1.9535535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1574.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 537.172 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.46429 0.25000 193 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4882346 -3.4875225 -3.4873577 -3.4866472 -3.4806215 -3.4804640 -2.5393356 -2.5390306 -2.1098013 -2.1097910 -2.1091374 -2.1091287 -2.1087251 -2.1086978 -2.1086004 -2.1085782 -2.1071260 -2.1071186 -1.3672205 -1.3614256 -1.1441866 -1.1433641 -1.1432876 -1.1428243 -1.1246121 -1.1209550 -0.3522261 -0.3405410 -0.0143959 -0.0074585 -0.0021530 0.0073602 0.0106440 0.0222548 0.1065426 0.1101114 0.2140235 0.2189778 0.2234127 0.2329412 0.3073765 0.3225936 0.3377227 0.3407299 0.3508808 0.3531125 0.4974989 0.5067581 0.5449695 0.5589998 0.7167140 0.7302212 0.7478061 0.7508874 0.7829953 0.7964558 0.8179876 0.8247107 0.8348676 0.8419929 0.9078265 0.9371531 0.9963724 1.0110602 1.0195706 1.0452101 1.1258387 1.1314845 1.1843097 1.2089055 1.3268163 1.3430051 1.3733880 1.4101364 1.4496786 1.4933780 1.5151279 1.5368367 1.5950447 1.6168750 1.6449956 1.6751245 1.7253919 1.7460569 1.7787925 1.8022910 1.8569745 1.8771456 1.8914328 1.9445156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 532.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.46429 0.33333 194 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4882347 -3.4875227 -3.4873578 -3.4866477 -3.4806231 -3.4804653 -2.5393359 -2.5390311 -2.1098026 -2.1097855 -2.1091408 -2.1091307 -2.1087348 -2.1087179 -2.1086033 -2.1085956 -2.1071497 -2.1071453 -1.3672216 -1.3614263 -1.1441836 -1.1433676 -1.1432869 -1.1428234 -1.1246244 -1.1209671 -0.3522171 -0.3405256 -0.0142411 -0.0069307 -0.0018498 0.0070897 0.0106403 0.0220278 0.1054326 0.1087985 0.2152953 0.2198097 0.2233991 0.2329702 0.3073514 0.3225936 0.3376417 0.3407088 0.3504578 0.3525384 0.4999340 0.5088088 0.5454911 0.5594347 0.7172698 0.7314142 0.7478500 0.7523924 0.7799865 0.7939010 0.8119461 0.8172569 0.8351916 0.8422089 0.9052450 0.9341270 0.9988018 1.0044998 1.0231508 1.0551090 1.1300140 1.1348804 1.1913055 1.2204428 1.3338197 1.3520306 1.3740457 1.4054152 1.4479220 1.4634737 1.4823218 1.5349320 1.5912861 1.6179057 1.6387151 1.6784371 1.7386945 1.7592859 1.7959570 1.8251735 1.8766481 1.8851292 1.8992856 1.9419872 1.9965372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1368.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1316.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 413.549 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.46429 0.41667 195 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4882348 -3.4875236 -3.4873575 -3.4866477 -3.4806239 -3.4804655 -2.5393359 -2.5390314 -2.1098051 -2.1097889 -2.1091411 -2.1091310 -2.1087435 -2.1087206 -2.1086133 -2.1086007 -2.1071584 -2.1071553 -1.3672228 -1.3614267 -1.1441777 -1.1433678 -1.1432880 -1.1428245 -1.1246312 -1.1209745 -0.3522102 -0.3405144 -0.0141340 -0.0065126 -0.0016167 0.0068685 0.0106350 0.0218571 0.1046276 0.1078570 0.2161948 0.2204237 0.2233847 0.2329948 0.3073314 0.3225893 0.3375841 0.3406938 0.3501613 0.3521208 0.5017612 0.5103015 0.5458829 0.5597663 0.7178378 0.7324142 0.7478401 0.7537678 0.7775086 0.7914018 0.8082522 0.8110841 0.8360828 0.8425064 0.9039916 0.9322755 0.9960687 0.9993909 1.0308007 1.0623880 1.1338197 1.1367705 1.1945597 1.2268714 1.3383846 1.3699499 1.3827931 1.4018530 1.4319164 1.4381913 1.4626586 1.5335980 1.5891286 1.6190749 1.6341136 1.6802448 1.7478285 1.7659101 1.8085503 1.8423372 1.8885644 1.8944036 1.9115060 1.9503360 1.9714347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 952.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1524.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 441.951 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.613 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.46429 0.50000 196 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4882348 -3.4875235 -3.4873574 -3.4866474 -3.4806229 -3.4804645 -2.5393355 -2.5390311 -2.1098050 -2.1097882 -2.1091421 -2.1091328 -2.1087363 -2.1087105 -2.1085995 -2.1085910 -2.1071339 -2.1071329 -1.3672219 -1.3614259 -1.1441714 -1.1433640 -1.1432859 -1.1428234 -1.1246298 -1.1209718 -0.3522075 -0.3405098 -0.0140940 -0.0063508 -0.0015267 0.0067834 0.0106335 0.0217945 0.1043348 0.1075166 0.2165184 0.2206537 0.2233793 0.2330075 0.3073264 0.3225924 0.3375654 0.3406898 0.3500632 0.3519744 0.5024436 0.5108484 0.5460309 0.5598867 0.7181211 0.7328365 0.7478455 0.7544018 0.7765115 0.7903468 0.8074786 0.8085076 0.8364796 0.8426486 0.9036369 0.9316822 0.9947719 0.9975988 1.0339736 1.0650258 1.1359617 1.1368760 1.1953364 1.2287559 1.3396154 1.3849066 1.3949538 1.4000113 1.4134435 1.4222068 1.4596755 1.5331112 1.5884422 1.6196874 1.6323291 1.6808294 1.7512055 1.7675130 1.8133371 1.8491592 1.8915842 1.8999967 1.9170310 1.9589002 1.9596817 1.9996970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1081.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1419.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 385.012 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.50000 0.00000 197 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4878820 -3.4878820 -3.4870000 -3.4870000 -3.4805439 -3.4805439 -2.5391725 -2.5391725 -2.1097961 -2.1097961 -2.1091311 -2.1091311 -2.1087009 -2.1087009 -2.1086064 -2.1086064 -2.1071185 -2.1071185 -1.3644466 -1.3644466 -1.1437845 -1.1437845 -1.1430701 -1.1430701 -1.1226865 -1.1226865 -0.3458629 -0.3458629 -0.0114839 -0.0114839 0.0023307 0.0023307 0.0165961 0.0165961 0.1097319 0.1097319 0.2153770 0.2153770 0.2280505 0.2280505 0.3154280 0.3154280 0.3380977 0.3380977 0.3523694 0.3523694 0.4974619 0.4974619 0.5511963 0.5511963 0.7225390 0.7225390 0.7470194 0.7470194 0.7940384 0.7940384 0.8302409 0.8302409 0.8432980 0.8432980 0.9345955 0.9345955 0.9878408 0.9878408 1.0360136 1.0360136 1.1191117 1.1191117 1.1717095 1.1717095 1.3312067 1.3312067 1.3983423 1.3983423 1.5029882 1.5029882 1.5814923 1.5814923 1.6295848 1.6295848 1.6307605 1.6307605 1.6822636 1.6822636 1.7486737 1.7486737 1.8437757 1.8437757 1.9371649 1.9371649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 724.970 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 578.745 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.50000 0.08333 198 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878821 -3.4878821 -3.4870000 -3.4870000 -3.4805432 -3.4805432 -2.5391726 -2.5391726 -2.1097982 -2.1097982 -2.1091349 -2.1091349 -2.1087097 -2.1087097 -2.1085950 -2.1085950 -2.1071180 -2.1071180 -1.3644466 -1.3644466 -1.1437828 -1.1437828 -1.1430693 -1.1430693 -1.1226887 -1.1226887 -0.3458597 -0.3458597 -0.0113881 -0.0113881 0.0023375 0.0023375 0.0165634 0.0165634 0.1094005 0.1094005 0.2156663 0.2156663 0.2280522 0.2280522 0.3154255 0.3154255 0.3380909 0.3380909 0.3522311 0.3522311 0.4980444 0.4980444 0.5513159 0.5513159 0.7227436 0.7227436 0.7471429 0.7471429 0.7934131 0.7934131 0.8299935 0.8299935 0.8417291 0.8417291 0.9320303 0.9320303 0.9926295 0.9926295 1.0331595 1.0331595 1.1205927 1.1205927 1.1755551 1.1755551 1.3313172 1.3313172 1.3970382 1.3970382 1.5022218 1.5022218 1.5711138 1.5711138 1.6254355 1.6254355 1.6312373 1.6312373 1.6934991 1.6934991 1.7542052 1.7542052 1.8465336 1.8465336 1.9338463 1.9338463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1074.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 727.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 560.527 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.50000 0.16667 199 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878815 -3.4878815 -3.4870000 -3.4870000 -3.4805431 -3.4805431 -2.5391725 -2.5391725 -2.1097975 -2.1097975 -2.1091302 -2.1091302 -2.1087058 -2.1087058 -2.1085883 -2.1085883 -2.1071306 -2.1071306 -1.3644473 -1.3644473 -1.1437764 -1.1437764 -1.1430680 -1.1430680 -1.1226951 -1.1226951 -0.3458506 -0.3458506 -0.0111248 -0.0111248 0.0023527 0.0023527 0.0164738 0.0164738 0.1085010 0.1085010 0.2164455 0.2164455 0.2280591 0.2280591 0.3154173 0.3154173 0.3380689 0.3380689 0.3518515 0.3518515 0.4996471 0.4996471 0.5516474 0.5516474 0.7233443 0.7233443 0.7475387 0.7475387 0.7917134 0.7917134 0.8278837 0.8278837 0.8388937 0.8388937 0.9270200 0.9270200 1.0026093 1.0026093 1.0275309 1.0275309 1.1240205 1.1240205 1.1854093 1.1854093 1.3324081 1.3324081 1.3935462 1.3935462 1.4987728 1.4987728 1.5485833 1.5485833 1.6173284 1.6173284 1.6336766 1.6336766 1.7143823 1.7143823 1.7696285 1.7696285 1.8549826 1.8549826 1.9262130 1.9262130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1504.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1301.608 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 574.808 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.50000 0.25000 200 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878817 -3.4878817 -3.4869999 -3.4869999 -3.4805425 -3.4805425 -2.5391724 -2.5391724 -2.1097938 -2.1097938 -2.1091328 -2.1091328 -2.1087101 -2.1087101 -2.1085895 -2.1085895 -2.1071201 -2.1071201 -1.3644471 -1.3644471 -1.1437664 -1.1437664 -1.1430677 -1.1430677 -1.1227024 -1.1227024 -0.3458383 -0.3458383 -0.0107588 -0.0107588 0.0023740 0.0023740 0.0163462 0.0163462 0.1072917 0.1072917 0.2174879 0.2174879 0.2280693 0.2280693 0.3154016 0.3154016 0.3380383 0.3380383 0.3513385 0.3513385 0.5018630 0.5018630 0.5521063 0.5521063 0.7243627 0.7243627 0.7480882 0.7480882 0.7892870 0.7892870 0.8219899 0.8219899 0.8380511 0.8380511 0.9226186 0.9226186 1.0065828 1.0065828 1.0288306 1.0288306 1.1280017 1.1280017 1.1970050 1.1970050 1.3365681 1.3365681 1.3890323 1.3890323 1.4873495 1.4873495 1.5286694 1.5286694 1.6104881 1.6104881 1.6354435 1.6354435 1.7336379 1.7336379 1.7905341 1.7905341 1.8693730 1.8693730 1.9192459 1.9192459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1545.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1264.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 493.267 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.50000 0.33333 201 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878824 -3.4878824 -3.4870003 -3.4870003 -3.4805441 -3.4805441 -2.5391729 -2.5391729 -2.1097965 -2.1097965 -2.1091409 -2.1091409 -2.1087307 -2.1087307 -2.1086049 -2.1086049 -2.1071503 -2.1071503 -1.3644481 -1.3644481 -1.1437663 -1.1437663 -1.1430711 -1.1430711 -1.1227159 -1.1227159 -0.3458261 -0.3458261 -0.0103922 -0.0103922 0.0023932 0.0023932 0.0162102 0.0162102 0.1060997 0.1060997 0.2184998 0.2184998 0.2280850 0.2280850 0.3153829 0.3153829 0.3379985 0.3379985 0.3508215 0.3508215 0.5040968 0.5040968 0.5525730 0.5525730 0.7255628 0.7255628 0.7486137 0.7486137 0.7865818 0.7865818 0.8149021 0.8149021 0.8384931 0.8384931 0.9196714 0.9196714 1.0019383 1.0019383 1.0385522 1.0385522 1.1317450 1.1317450 1.2059029 1.2059029 1.3457459 1.3457459 1.3855809 1.3855809 1.4635255 1.4635255 1.5200683 1.5200683 1.6053722 1.6053722 1.6364603 1.6364603 1.7479034 1.7479034 1.8106764 1.8106764 1.8870720 1.8870720 1.9184336 1.9184336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1522.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 559.064 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.550 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.50000 0.41667 202 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4878825 -3.4878825 -3.4870003 -3.4870003 -3.4805445 -3.4805445 -2.5391730 -2.5391730 -2.1097975 -2.1097975 -2.1091413 -2.1091413 -2.1087332 -2.1087332 -2.1086102 -2.1086102 -2.1071575 -2.1071575 -1.3644488 -1.3644488 -1.1437624 -1.1437624 -1.1430720 -1.1430720 -1.1227224 -1.1227224 -0.3458171 -0.3458171 -0.0101162 -0.0101162 0.0024089 0.0024089 0.0161076 0.0161076 0.1052388 0.1052388 0.2192243 0.2192243 0.2281031 0.2281031 0.3153711 0.3153711 0.3379711 0.3379711 0.3504529 0.3504529 0.5057535 0.5057535 0.5529267 0.5529267 0.7266887 0.7266887 0.7490201 0.7490201 0.7842594 0.7842594 0.8097709 0.8097709 0.8390903 0.8390903 0.9180912 0.9180912 0.9974925 0.9974925 1.0468546 1.0468546 1.1345684 1.1345684 1.2104022 1.2104022 1.3574620 1.3574620 1.3875616 1.3875616 1.4355467 1.4355467 1.5175872 1.5175872 1.6022300 1.6022300 1.6370330 1.6370330 1.7563089 1.7563089 1.8256699 1.8256699 1.8984206 1.8984206 1.9290461 1.9290461 1.9875267 1.9875267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1096.519 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 898.674 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.50000 0.50000 203 MATRIX SIZE 884 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4878827 -3.4878827 -3.4870000 -3.4870000 -3.4805438 -3.4805438 -2.5391728 -2.5391728 -2.1097973 -2.1097973 -2.1091347 -2.1091347 -2.1087374 -2.1087374 -2.1085955 -2.1085955 -2.1071335 -2.1071335 -1.3644482 -1.3644482 -1.1437586 -1.1437586 -1.1430689 -1.1430689 -1.1227207 -1.1227207 -0.3458135 -0.3458135 -0.0100164 -0.0100164 0.0024176 0.0024176 0.0160707 0.0160707 0.1049257 0.1049257 0.2194869 0.2194869 0.2281145 0.2281145 0.3153697 0.3153697 0.3379621 0.3379621 0.3503250 0.3503250 0.5063667 0.5063667 0.5530675 0.5530675 0.7271805 0.7271805 0.7491781 0.7491781 0.7833257 0.7833257 0.8080068 0.8080068 0.8393660 0.8393660 0.9175765 0.9175765 0.9958602 0.9958602 1.0499491 1.0499491 1.1356752 1.1356752 1.2115876 1.2115876 1.3623984 1.3623984 1.3962325 1.3962325 1.4169929 1.4169929 1.5170554 1.5170554 1.6011777 1.6011777 1.6372336 1.6372336 1.7589942 1.7589942 1.8315341 1.8315341 1.9014526 1.9014526 1.9377194 1.9377194 1.9776616 1.9776616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1628.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1243.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 398.136 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.740 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.07143 0.00000 204 MATRIX SIZE 881 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906451 -3.4902553 -3.4845674 -3.4841845 -3.4812302 -3.4798870 -2.5412569 -2.5386466 -2.1099290 -2.1097985 -2.1090531 -2.1090227 -2.1086547 -2.1086417 -2.1085696 -2.1085544 -2.1071818 -2.1071555 -1.3815212 -1.3283733 -1.1463011 -1.1436878 -1.1420668 -1.1417754 -1.1415464 -1.1161090 -0.4224703 -0.3403755 -0.0409775 -0.0343637 -0.0312806 0.0035538 0.0601847 0.0704561 0.1180490 0.1596875 0.1882671 0.1978026 0.2424059 0.2666981 0.2797278 0.3515531 0.3765802 0.3952466 0.4057584 0.4061427 0.4565621 0.5092274 0.5852896 0.5895014 0.6918573 0.7026050 0.7299554 0.7510374 0.7828601 0.7988459 0.8076634 0.8490256 0.8602652 0.8625048 0.8788654 0.8795147 0.9361438 0.9591832 1.0171054 1.0233134 1.0379327 1.1689662 1.2065160 1.2548331 1.2672559 1.2692703 1.3616424 1.4243449 1.4470652 1.4490280 1.4887369 1.5186387 1.5275383 1.6043609 1.6339964 1.6949585 1.7079197 1.7224143 1.7371167 1.7843566 1.8129796 1.8192673 1.8727901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 924.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1506.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 410.758 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.07143 0.08333 205 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906454 -3.4902564 -3.4845673 -3.4841848 -3.4812302 -3.4798869 -2.5412569 -2.5386471 -2.1099332 -2.1098053 -2.1090611 -2.1090267 -2.1086534 -2.1086412 -2.1085792 -2.1085610 -2.1071796 -2.1071553 -1.3815208 -1.3283742 -1.1463054 -1.1436879 -1.1420672 -1.1417762 -1.1415507 -1.1161038 -0.4225639 -0.3401714 -0.0410227 -0.0343663 -0.0319815 0.0035448 0.0603133 0.0704629 0.1191115 0.1591773 0.1883714 0.1977341 0.2424057 0.2668075 0.2797275 0.3516382 0.3771626 0.3952453 0.4057634 0.4062158 0.4565742 0.5074119 0.5845438 0.5906638 0.6923452 0.7040113 0.7300707 0.7509604 0.7819279 0.7976679 0.8084461 0.8455935 0.8598958 0.8642808 0.8788982 0.8802861 0.9370670 0.9567444 1.0196542 1.0224111 1.0370137 1.1665463 1.2101295 1.2504724 1.2556737 1.2926102 1.3615454 1.4254829 1.4446360 1.4523112 1.4883344 1.5191154 1.5253137 1.5871734 1.6423936 1.6924048 1.7087513 1.7233082 1.7355536 1.7870572 1.8098159 1.8158053 1.8764791 1.9904248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1283.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 389.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.07143 0.16667 206 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906454 -3.4902565 -3.4845673 -3.4841847 -3.4812301 -3.4798868 -2.5412568 -2.5386472 -2.1099329 -2.1098051 -2.1090604 -2.1090265 -2.1086522 -2.1086395 -2.1085784 -2.1085599 -2.1071779 -2.1071522 -1.3815203 -1.3283742 -1.1463084 -1.1436874 -1.1420646 -1.1417757 -1.1415634 -1.1160874 -0.4228173 -0.3396146 -0.0411860 -0.0343665 -0.0338130 0.0035185 0.0606423 0.0704841 0.1221168 0.1576770 0.1886551 0.1975633 0.2424047 0.2671086 0.2797230 0.3518758 0.3788016 0.3952425 0.4057973 0.4064113 0.4566333 0.5026832 0.5825658 0.5934894 0.6936747 0.7080663 0.7304482 0.7508022 0.7796260 0.7944812 0.8103210 0.8395779 0.8590747 0.8644866 0.8806096 0.8822721 0.9397387 0.9508077 1.0199040 1.0253436 1.0345551 1.1605115 1.2202275 1.2410530 1.2579338 1.3201268 1.3619882 1.4286778 1.4429096 1.4564339 1.4845138 1.5192017 1.5205314 1.5608626 1.6451649 1.6859174 1.7130975 1.7245774 1.7315499 1.7945422 1.8027301 1.8068078 1.8827574 1.9696413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1305.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 749.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 573.146 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.07143 0.25000 207 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906451 -3.4902569 -3.4845682 -3.4841851 -3.4812315 -3.4798866 -2.5412570 -2.5386479 -2.1099450 -2.1098253 -2.1090606 -2.1090322 -2.1086592 -2.1086510 -2.1085806 -2.1085595 -2.1071710 -2.1071679 -1.3815204 -1.3283752 -1.1463211 -1.1436879 -1.1420630 -1.1417796 -1.1415859 -1.1160709 -0.4231593 -0.3388561 -0.0415815 -0.0360604 -0.0343691 0.0034788 0.0610373 0.0705117 0.1265813 0.1552241 0.1890407 0.1973307 0.2424000 0.2675167 0.2797121 0.3522011 0.3811585 0.3952308 0.4058409 0.4066737 0.4567197 0.4966234 0.5799380 0.5966555 0.6953777 0.7141302 0.7310318 0.7505581 0.7767057 0.7899125 0.8125271 0.8342179 0.8580931 0.8607468 0.8843803 0.8848036 0.9436065 0.9436630 1.0160462 1.0309244 1.0312755 1.1533852 1.2292959 1.2460787 1.2609140 1.3430349 1.3673968 1.4332654 1.4429170 1.4597981 1.4681617 1.5150540 1.5224485 1.5409029 1.6363447 1.6773662 1.7209452 1.7246468 1.7263414 1.7937026 1.7952412 1.8041944 1.8823690 1.9581398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 476.345 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.07143 0.33333 208 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906449 -3.4902558 -3.4845679 -3.4841857 -3.4812317 -3.4798842 -2.5412563 -2.5386480 -2.1099418 -2.1098227 -2.1090660 -2.1090418 -2.1086468 -2.1086105 -2.1085762 -2.1085722 -2.1071630 -2.1071333 -1.3815191 -1.3283739 -1.1463217 -1.1436914 -1.1420526 -1.1417829 -1.1415965 -1.1160446 -0.4234965 -0.3380989 -0.0423689 -0.0378133 -0.0343672 0.0034465 0.0613895 0.0705375 0.1318947 0.1518841 0.1894259 0.1971139 0.2423944 0.2679220 0.2797018 0.3525403 0.3836988 0.3952262 0.4058854 0.4069423 0.4568021 0.4908676 0.5773966 0.5991738 0.6970078 0.7209323 0.7316967 0.7503611 0.7740540 0.7852590 0.8146598 0.8303079 0.8554866 0.8572896 0.8872459 0.8884406 0.9369912 0.9481726 1.0116366 1.0281103 1.0347784 1.1473424 1.2301947 1.2637844 1.2697552 1.3503011 1.3818979 1.4384258 1.4417779 1.4444505 1.4618141 1.5176946 1.5244644 1.5278162 1.6213823 1.6691951 1.7216896 1.7231760 1.7311727 1.7829533 1.7841052 1.8114273 1.8746398 1.9631302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 559.064 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.07143 0.41667 209 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906451 -3.4902559 -3.4845680 -3.4841858 -3.4812332 -3.4798837 -2.5412563 -2.5386484 -2.1099291 -2.1098265 -2.1090452 -2.1090235 -2.1086447 -2.1086123 -2.1085785 -2.1085753 -2.1071517 -2.1071330 -1.3815207 -1.3283733 -1.1463176 -1.1436926 -1.1420488 -1.1417838 -1.1416083 -1.1160364 -0.4237405 -0.3375454 -0.0433296 -0.0386646 -0.0343667 0.0034211 0.0616221 0.0705583 0.1374540 0.1477369 0.1897076 0.1969469 0.2423978 0.2682181 0.2796928 0.3527914 0.3856789 0.3952252 0.4059134 0.4071292 0.4568590 0.4867601 0.5755768 0.6006764 0.6981554 0.7264968 0.7321585 0.7502190 0.7725682 0.7815086 0.8165800 0.8276569 0.8509626 0.8567884 0.8890068 0.8912024 0.9322577 0.9519298 1.0079233 1.0258431 1.0367884 1.1434635 1.2304625 1.2658022 1.3001847 1.3512345 1.3756303 1.4308536 1.4435291 1.4465564 1.4623968 1.5175687 1.5241422 1.5259255 1.6062916 1.6634950 1.7187854 1.7218633 1.7426779 1.7698467 1.7760615 1.8147861 1.8686190 1.9765361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 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) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 552.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.07143 0.50000 210 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906448 -3.4902562 -3.4845677 -3.4841857 -3.4812332 -3.4798824 -2.5412561 -2.5386478 -2.1099076 -2.1098261 -2.1090468 -2.1090273 -2.1086255 -2.1086220 -2.1085837 -2.1085812 -2.1071347 -2.1071211 -1.3815199 -1.3283730 -1.1463154 -1.1436898 -1.1420487 -1.1417820 -1.1416093 -1.1160253 -0.4238292 -0.3373425 -0.0437622 -0.0388842 -0.0343658 0.0034155 0.0617043 0.0705683 0.1423378 0.1433663 0.1898131 0.1968826 0.2423966 0.2683273 0.2796902 0.3528879 0.3864383 0.3952290 0.4059277 0.4072003 0.4568810 0.4852690 0.5749219 0.6011643 0.6985900 0.7287905 0.7322073 0.7501717 0.7721940 0.7800227 0.8174156 0.8265476 0.8491827 0.8565790 0.8897398 0.8921481 0.9305709 0.9534633 1.0064688 1.0250062 1.0373985 1.1421577 1.2305854 1.2665391 1.3229958 1.3532315 1.3539053 1.4328710 1.4464644 1.4475923 1.4623946 1.5136763 1.5264740 1.5272379 1.5993625 1.6614613 1.7178083 1.7212962 1.7556969 1.7559094 1.7731233 1.8154293 1.8668978 1.9871226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 405.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.969 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.10714 0.00000 211 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906440 -3.4900679 -3.4847590 -3.4841907 -3.4812080 -3.4799075 -2.5411648 -2.5386378 -2.1099202 -2.1098181 -2.1090781 -2.1090306 -2.1086620 -2.1086471 -2.1086035 -2.1085598 -2.1071833 -2.1071534 -1.3811918 -1.3299871 -1.1464572 -1.1426141 -1.1424747 -1.1418719 -1.1414052 -1.1158048 -0.4195205 -0.3392088 -0.0413883 -0.0318173 -0.0297204 0.0037500 0.0555824 0.0702339 0.1218941 0.1612860 0.1842950 0.1987657 0.2446223 0.2575859 0.2777733 0.3517119 0.3765757 0.3930227 0.3969736 0.4007479 0.4607360 0.5128680 0.5662709 0.5874251 0.6981842 0.7119817 0.7356721 0.7647499 0.7857871 0.7999732 0.8034182 0.8411906 0.8548518 0.8596986 0.8791407 0.8818759 0.9435405 0.9729403 1.0158375 1.0280712 1.0452878 1.1460631 1.2227199 1.2432404 1.2602789 1.2706644 1.3419536 1.4339982 1.4344231 1.4394714 1.5035833 1.5261415 1.5456481 1.6138752 1.6495615 1.7006060 1.7030692 1.7188865 1.7445244 1.7766602 1.8194937 1.8331543 1.8804320 1.9892826 1.9991444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1540.342 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1260.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 403.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.10714 0.08333 212 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906444 -3.4900673 -3.4847587 -3.4841905 -3.4812078 -3.4799072 -2.5411647 -2.5386378 -2.1099217 -2.1098187 -2.1090758 -2.1090259 -2.1086583 -2.1086428 -2.1085856 -2.1085563 -2.1071834 -2.1071501 -1.3811917 -1.3299877 -1.1464578 -1.1426150 -1.1424721 -1.1418704 -1.1414066 -1.1157986 -0.4196069 -0.3390214 -0.0414339 -0.0318863 -0.0302793 0.0037404 0.0557333 0.0702454 0.1228053 0.1606891 0.1845290 0.1987026 0.2446231 0.2577197 0.2777597 0.3517816 0.3771144 0.3930220 0.3970379 0.4007821 0.4607705 0.5110765 0.5663120 0.5880352 0.6988522 0.7133830 0.7358628 0.7644549 0.7842827 0.7986260 0.8048777 0.8378804 0.8545929 0.8610183 0.8798105 0.8823806 0.9442695 0.9693940 1.0201225 1.0272476 1.0443817 1.1444782 1.2250551 1.2372683 1.2565259 1.2869468 1.3425657 1.4319598 1.4364312 1.4417811 1.5025227 1.5267593 1.5428706 1.6007421 1.6515466 1.6995360 1.7033800 1.7209507 1.7424905 1.7802783 1.8168307 1.8292491 1.8855915 1.9813632 1.9986887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1517.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 397.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.950 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.10714 0.16667 213 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906444 -3.4900675 -3.4847586 -3.4841907 -3.4812080 -3.4799072 -2.5411645 -2.5386382 -2.1099246 -2.1098156 -2.1090774 -2.1090269 -2.1086643 -2.1086491 -2.1085844 -2.1085617 -2.1071873 -2.1071478 -1.3811914 -1.3299881 -1.1464629 -1.1426193 -1.1424660 -1.1418717 -1.1414166 -1.1157865 -0.4198419 -0.3385103 -0.0415886 -0.0325462 -0.0312763 0.0037139 0.0561187 0.0702746 0.1253953 0.1589713 0.1851489 0.1985171 0.2446195 0.2580789 0.2777184 0.3519722 0.3786172 0.3930180 0.3972021 0.4008635 0.4608500 0.5065288 0.5658242 0.5898852 0.7007749 0.7172513 0.7364144 0.7636191 0.7806162 0.7954601 0.8075801 0.8317908 0.8529819 0.8619628 0.8813364 0.8845281 0.9464013 0.9617920 1.0248025 1.0292401 1.0419213 1.1403876 1.2246610 1.2371375 1.2572928 1.3103164 1.3461943 1.4303565 1.4397712 1.4463018 1.4962782 1.5283608 1.5360512 1.5789864 1.6456280 1.6927429 1.7064235 1.7271339 1.7374821 1.7876118 1.8110219 1.8217951 1.8946919 1.9669755 1.9969456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.580 403.790 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1494.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 480.407 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.327 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.10714 0.25000 214 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906443 -3.4900673 -3.4847588 -3.4841911 -3.4812092 -3.4799069 -2.5411644 -2.5386386 -2.1099386 -2.1098211 -2.1090764 -2.1090328 -2.1086591 -2.1086450 -2.1085852 -2.1085707 -2.1071672 -2.1071599 -1.3811913 -1.3299889 -1.1464731 -1.1426217 -1.1424591 -1.1418738 -1.1414344 -1.1157695 -0.4201592 -0.3378139 -0.0419053 -0.0343823 -0.0315247 0.0036750 0.0565945 0.0703136 0.1292843 0.1562919 0.1859507 0.1982701 0.2446152 0.2585695 0.2776585 0.3522391 0.3807534 0.3930055 0.3974232 0.4009857 0.4609625 0.5009101 0.5643198 0.5925069 0.7035913 0.7226823 0.7373278 0.7623990 0.7762779 0.7910359 0.8103694 0.8266045 0.8498774 0.8607812 0.8833657 0.8881090 0.9496218 0.9537041 1.0211915 1.0380086 1.0388877 1.1353823 1.2195797 1.2509900 1.2609343 1.3251350 1.3601421 1.4294663 1.4442068 1.4512073 1.4777413 1.5302201 1.5324334 1.5617524 1.6306505 1.6835941 1.7070149 1.7298566 1.7377736 1.7873039 1.8093949 1.8162767 1.8970696 1.9622371 1.9948428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1655.968 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1264.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 480.488 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.10714 0.33333 215 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906442 -3.4900670 -3.4847585 -3.4841909 -3.4812092 -3.4799052 -2.5411638 -2.5386388 -2.1099427 -2.1098198 -2.1090726 -2.1090329 -2.1086421 -2.1086126 -2.1085822 -2.1085654 -2.1071579 -2.1071397 -1.3811901 -1.3299891 -1.1464772 -1.1426220 -1.1424502 -1.1418722 -1.1414432 -1.1157472 -0.4204721 -0.3371191 -0.0424198 -0.0361345 -0.0315724 0.0036407 0.0570214 0.0703534 0.1339800 0.1528150 0.1867190 0.1980323 0.2446135 0.2590572 0.2775951 0.3525170 0.3830077 0.3930005 0.3976337 0.4011256 0.4610780 0.4957510 0.5623426 0.5949538 0.7066195 0.7282349 0.7385866 0.7610845 0.7726048 0.7865617 0.8129356 0.8229334 0.8454321 0.8590992 0.8855850 0.8917117 0.9465958 0.9536021 1.0170367 1.0355300 1.0449515 1.1309780 1.2169512 1.2592742 1.2774823 1.3296427 1.3798155 1.4269549 1.4477612 1.4528376 1.4579351 1.5323913 1.5341811 1.5494747 1.6114483 1.6747785 1.7056007 1.7245997 1.7476045 1.7790034 1.8021085 1.8208828 1.8926699 1.9704449 1.9934324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1028.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1478.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 573.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.379 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.10714 0.41667 216 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906443 -3.4900671 -3.4847590 -3.4841919 -3.4812105 -3.4799043 -2.5411637 -2.5386396 -2.1099641 -2.1098397 -2.1090726 -2.1090472 -2.1086421 -2.1086153 -2.1085963 -2.1085758 -2.1071651 -2.1071470 -1.3811915 -1.3299893 -1.1464827 -1.1426282 -1.1424512 -1.1418747 -1.1414547 -1.1157407 -0.4206990 -0.3366117 -0.0429956 -0.0372005 -0.0315883 0.0036115 0.0573057 0.0703775 0.1389906 0.1486952 0.1872633 0.1978546 0.2446102 0.2594071 0.2775460 0.3527232 0.3847315 0.3929855 0.3977757 0.4012297 0.4611553 0.4921692 0.5607410 0.5965458 0.7089228 0.7321153 0.7398656 0.7600207 0.7706143 0.7830072 0.8152846 0.8201974 0.8411332 0.8579603 0.8871024 0.8941193 0.9418577 0.9567517 1.0135200 1.0332940 1.0488464 1.1280317 1.2159075 1.2613573 1.3024313 1.3337156 1.3776263 1.4256869 1.4412404 1.4525577 1.4624895 1.5299041 1.5397016 1.5432557 1.5929283 1.6684247 1.7039291 1.7209437 1.7578555 1.7715246 1.7915170 1.8249185 1.8896450 1.9811480 1.9920441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 992.385 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1520.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 417.846 Mflops Seclr4(Backtransform (CPU)) : 0.030 606.087 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.10714 0.50000 217 MATRIX SIZE 894 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906440 -3.4900673 -3.4847588 -3.4841917 -3.4812109 -3.4799036 -2.5411637 -2.5386394 -2.1099605 -2.1098406 -2.1090898 -2.1090548 -2.1086459 -2.1086328 -2.1086048 -2.1085678 -2.1071600 -2.1071426 -1.3811906 -1.3299896 -1.1464831 -1.1426288 -1.1424547 -1.1418735 -1.1414612 -1.1157309 -0.4207814 -0.3364258 -0.0432605 -0.0375297 -0.0315912 0.0036033 0.0574073 0.0703874 0.1433872 0.1446240 0.1874592 0.1977883 0.2446070 0.2595362 0.2775263 0.3528007 0.3853852 0.3929832 0.3978235 0.4012736 0.4611874 0.4908882 0.5601378 0.5970872 0.7098113 0.7333982 0.7404582 0.7596177 0.7701966 0.7816326 0.8173027 0.8180278 0.8393182 0.8576179 0.8876943 0.8948857 0.9401798 0.9580674 1.0121270 1.0324937 1.0500975 1.1270156 1.2156224 1.2619785 1.3147691 1.3483080 1.3545122 1.4300113 1.4390758 1.4535397 1.4657375 1.5267226 1.5408337 1.5450950 1.5839652 1.6661037 1.7032286 1.7197000 1.7646026 1.7677294 1.7851105 1.8260367 1.8889973 1.9883525 1.9886690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 896 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 896 128 allocate hpanel 0.9 MB dimensions 896 128 allocate spanelus 0.9 MB dimensions 896 128 allocate slen 0.9 MB dimensions 896 128 allocate x2 0.9 MB dimensions 896 128 allocate legendre 11.4 MB dimensions 896 13 128 allocate al,bl (row) 0.3 MB dimensions 896 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 896 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1498.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1284.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 406.397 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.584 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.14286 0.00000 218 MATRIX SIZE 896 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906039 -3.4898470 -3.4849850 -3.4842380 -3.4811773 -3.4799360 -2.5410401 -2.5386286 -2.1099420 -2.1098356 -2.1091061 -2.1090600 -2.1086793 -2.1086648 -2.1086144 -2.1085633 -2.1071873 -2.1071651 -1.3807180 -1.3321581 -1.1464698 -1.1430193 -1.1419313 -1.1417839 -1.1408279 -1.1154838 -0.4154629 -0.3377064 -0.0412829 -0.0294855 -0.0270803 0.0039357 0.0505700 0.0690135 0.1264162 0.1631634 0.1796052 0.1998413 0.2460209 0.2477572 0.2750189 0.3510569 0.3763814 0.3875769 0.3899182 0.3950250 0.4661905 0.5163838 0.5464905 0.5863582 0.7026471 0.7189531 0.7438095 0.7754104 0.7903994 0.7989671 0.8045112 0.8362904 0.8439169 0.8591213 0.8766986 0.8823951 0.9605593 0.9890143 1.0160410 1.0344027 1.0545950 1.1221746 1.2246779 1.2362959 1.2511077 1.2778573 1.3281300 1.4119273 1.4182949 1.4504531 1.5267921 1.5375706 1.5695832 1.6190979 1.6653175 1.6922662 1.7113956 1.7144864 1.7583345 1.7700946 1.8233602 1.8587380 1.8752251 1.9802120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1561.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1277.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 395.272 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.14286 0.08333 219 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906037 -3.4898460 -3.4849839 -3.4842376 -3.4811769 -3.4799354 -2.5410395 -2.5386283 -2.1099400 -2.1098281 -2.1090866 -2.1090460 -2.1086684 -2.1086498 -2.1086030 -2.1085558 -2.1071791 -2.1071601 -1.3807177 -1.3321576 -1.1464681 -1.1430123 -1.1419253 -1.1417834 -1.1408264 -1.1154764 -0.4155403 -0.3375407 -0.0413281 -0.0297393 -0.0273572 0.0039298 0.0507246 0.0690350 0.1271282 0.1623771 0.1800995 0.1997762 0.2461814 0.2477633 0.2750033 0.3511060 0.3768557 0.3876413 0.3899175 0.3950559 0.4662347 0.5145702 0.5470327 0.5868077 0.7032970 0.7202627 0.7441180 0.7748466 0.7883987 0.8001183 0.8042179 0.8324942 0.8433827 0.8606015 0.8772526 0.8838447 0.9609158 0.9835200 1.0227459 1.0335931 1.0537219 1.1209952 1.2197588 1.2384294 1.2530705 1.2855560 1.3297430 1.4109824 1.4207482 1.4516006 1.5245655 1.5384594 1.5660186 1.6110873 1.6598296 1.6908170 1.7106741 1.7217283 1.7536634 1.7747483 1.8219300 1.8532541 1.8838260 1.9732909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.650 360.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1527.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 480.407 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.741 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.14286 0.16667 220 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906039 -3.4898459 -3.4849835 -3.4842377 -3.4811769 -3.4799355 -2.5410392 -2.5386286 -2.1099351 -2.1098208 -2.1090791 -2.1090451 -2.1086714 -2.1086443 -2.1085989 -2.1085669 -2.1071654 -2.1071472 -1.3807174 -1.3321569 -1.1464712 -1.1430044 -1.1419248 -1.1417902 -1.1408276 -1.1154655 -0.4157506 -0.3370894 -0.0414771 -0.0306825 -0.0278264 0.0039063 0.0511206 0.0690857 0.1291650 0.1602572 0.1813122 0.1995861 0.2466107 0.2477591 0.2749551 0.3512346 0.3781627 0.3878094 0.3899161 0.3951246 0.4663435 0.5102641 0.5476822 0.5881583 0.7052854 0.7236511 0.7450587 0.7730077 0.7848890 0.7983541 0.8057579 0.8259584 0.8409211 0.8621404 0.8784313 0.8878193 0.9620107 0.9739398 1.0308687 1.0354086 1.0513905 1.1180860 1.2123642 1.2438504 1.2566559 1.3008541 1.3371749 1.4099449 1.4258828 1.4547764 1.5141205 1.5409487 1.5579211 1.5967334 1.6455384 1.6868862 1.7066653 1.7357099 1.7460448 1.7803632 1.8207534 1.8460316 1.8972753 1.9613421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 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) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5894.566 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1219.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 493.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 903.040 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.14286 0.25000 221 MATRIX SIZE 891 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906038 -3.4898456 -3.4849838 -3.4842384 -3.4811786 -3.4799347 -2.5410391 -2.5386294 -2.1099636 -2.1098261 -2.1090805 -2.1090496 -2.1086655 -2.1086322 -2.1085989 -2.1085723 -2.1071723 -2.1071568 -1.3807169 -1.3321580 -1.1464854 -1.1429961 -1.1419260 -1.1418048 -1.1408348 -1.1154527 -0.4160349 -0.3364751 -0.0417490 -0.0322286 -0.0280892 0.0038719 0.0516163 0.0691510 0.1322557 0.1572431 0.1827645 0.1993327 0.2471889 0.2477532 0.2748836 0.3514207 0.3799768 0.3880376 0.3898981 0.3952209 0.4664922 0.5053770 0.5473087 0.5901774 0.7084641 0.7278191 0.7466488 0.7699676 0.7817772 0.7933588 0.8082016 0.8211203 0.8367345 0.8621333 0.8801446 0.8926861 0.9624611 0.9663003 1.0272712 1.0461110 1.0492759 1.1147508 1.2072538 1.2498529 1.2642064 1.3113793 1.3553504 1.4091949 1.4321984 1.4595565 1.4904428 1.5439259 1.5531223 1.5847329 1.6258546 1.6811439 1.7012777 1.7357359 1.7494327 1.7808786 1.8246058 1.8395012 1.9045746 1.9595318 1.9978853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 563.931 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.14286 0.33333 222 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906035 -3.4898452 -3.4849840 -3.4842379 -3.4811785 -3.4799335 -2.5410388 -2.5386291 -2.1099543 -2.1098216 -2.1090830 -2.1090451 -2.1086426 -2.1086196 -2.1085975 -2.1085671 -2.1071646 -2.1071383 -1.3807163 -1.3321562 -1.1464895 -1.1429883 -1.1419262 -1.1418106 -1.1408300 -1.1154341 -0.4163157 -0.3358615 -0.0421286 -0.0337510 -0.0281964 0.0038399 0.0520718 0.0692195 0.1360416 0.1536770 0.1840658 0.1990861 0.2477240 0.2477843 0.2748062 0.3516224 0.3818520 0.3882647 0.3898947 0.3953292 0.4666427 0.5012189 0.5460645 0.5922236 0.7123739 0.7312230 0.7488140 0.7667956 0.7793340 0.7885222 0.8099693 0.8185411 0.8317163 0.8613943 0.8820395 0.8968203 0.9561977 0.9677278 1.0230844 1.0447838 1.0567431 1.1119507 1.2045336 1.2529227 1.2779279 1.3188865 1.3770912 1.4076961 1.4390415 1.4613061 1.4657885 1.5432801 1.5547915 1.5753663 1.6046358 1.6748193 1.6965004 1.7283433 1.7566344 1.7779697 1.8303693 1.8340377 1.9040666 1.9713424 1.9934744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 576.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.14286 0.41667 223 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906031 -3.4898454 -3.4849837 -3.4842375 -3.4811787 -3.4799337 -2.5410385 -2.5386293 -2.1099551 -2.1098093 -2.1090824 -2.1090463 -2.1086378 -2.1086210 -2.1086063 -2.1085668 -2.1071716 -2.1071486 -1.3807164 -1.3321563 -1.1464939 -1.1429815 -1.1419247 -1.1418195 -1.1408336 -1.1154252 -0.4165192 -0.3354133 -0.0425026 -0.0347727 -0.0282398 0.0038139 0.0523818 0.0692662 0.1400617 0.1498743 0.1849507 0.1989027 0.2477411 0.2481766 0.2747500 0.3517689 0.3832568 0.3884256 0.3898928 0.3954124 0.4667542 0.4985006 0.5447961 0.5936679 0.7157935 0.7328578 0.7506327 0.7646839 0.7779668 0.7854195 0.8106715 0.8175669 0.8272449 0.8606434 0.8834054 0.8994153 0.9511159 0.9703158 1.0195540 1.0427111 1.0623198 1.1100393 1.2032460 1.2541911 1.2900124 1.3328636 1.3791806 1.4124864 1.4370103 1.4473266 1.4736145 1.5355162 1.5608264 1.5696878 1.5865956 1.6697395 1.6933350 1.7233459 1.7587204 1.7769462 1.8259815 1.8378132 1.9030074 1.9837282 1.9915793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1419.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 565.452 Mflops Seclr4(Backtransform (CPU)) : 0.020 892.933 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.14286 0.50000 224 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906029 -3.4898450 -3.4849833 -3.4842376 -3.4811790 -3.4799319 -2.5410382 -2.5386288 -2.1099427 -2.1098069 -2.1090837 -2.1090480 -2.1086358 -2.1086164 -2.1086105 -2.1085664 -2.1071533 -2.1071402 -1.3807163 -1.3321551 -1.1464906 -1.1429786 -1.1419252 -1.1418207 -1.1408342 -1.1154172 -0.4165932 -0.3352491 -0.0426644 -0.0351178 -0.0282504 0.0038091 0.0524918 0.0692834 0.1427551 0.1472717 0.1852655 0.1988383 0.2477389 0.2483274 0.2747298 0.3518349 0.3837787 0.3884856 0.3898934 0.3954422 0.4667903 0.4975635 0.5442813 0.5941731 0.7172479 0.7331758 0.7513119 0.7640443 0.7776870 0.7844238 0.8107404 0.8174261 0.8253636 0.8603627 0.8839180 0.9003113 0.9493175 0.9714449 1.0181629 1.0419579 1.0642230 1.1093449 1.2029149 1.2545649 1.2938796 1.3551767 1.3581953 1.4238676 1.4249797 1.4497108 1.4790554 1.5290017 1.5652574 1.5693106 1.5770660 1.6678105 1.6922643 1.7216293 1.7584160 1.7774918 1.8234012 1.8397517 1.9028817 1.9872061 1.9923479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 912.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1515.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 427.701 Mflops Seclr4(Backtransform (CPU)) : 0.020 907.098 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.17857 0.00000 225 MATRIX SIZE 893 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905236 -3.4895954 -3.4852397 -3.4843250 -3.4811383 -3.4799719 -2.5408859 -2.5386206 -2.1099269 -2.1098292 -2.1090762 -2.1090489 -2.1086867 -2.1086623 -2.1086242 -2.1085634 -2.1071742 -2.1071564 -1.3800865 -1.3347945 -1.1463510 -1.1435778 -1.1419866 -1.1415657 -1.1394571 -1.1152145 -0.4103735 -0.3359992 -0.0406525 -0.0273125 -0.0235047 0.0040310 0.0453000 0.0669506 0.1306934 0.1647713 0.1750357 0.2011179 0.2332416 0.2518033 0.2715912 0.3491362 0.3758281 0.3794071 0.3859878 0.3890701 0.4723735 0.5194713 0.5286843 0.5847734 0.7047746 0.7248759 0.7528976 0.7777006 0.7945777 0.7953947 0.8151942 0.8301392 0.8363892 0.8594265 0.8727568 0.8822292 0.9859660 1.0055882 1.0177161 1.0416554 1.0654538 1.0992407 1.2072698 1.2371885 1.2446231 1.2857630 1.3240408 1.3868965 1.4013753 1.4639217 1.5431688 1.5546503 1.5942901 1.6274590 1.6740811 1.6891463 1.7031106 1.7195711 1.7700330 1.7774996 1.8285214 1.8609459 1.8918550 1.9771063 1.9957787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 985.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1577.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 411.439 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.17857 0.08333 226 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905239 -3.4895951 -3.4852399 -3.4843247 -3.4811382 -3.4799716 -2.5408858 -2.5386206 -2.1099333 -2.1098262 -2.1090771 -2.1090446 -2.1086825 -2.1086513 -2.1086241 -2.1085674 -2.1071735 -2.1071543 -1.3800863 -1.3347946 -1.1463565 -1.1435747 -1.1419858 -1.1415675 -1.1394530 -1.1152105 -0.4104400 -0.3358594 -0.0407010 -0.0275977 -0.0236390 0.0040291 0.0454334 0.0669776 0.1311528 0.1635694 0.1760449 0.2010491 0.2334350 0.2518028 0.2715771 0.3491593 0.3762063 0.3794600 0.3859833 0.3890937 0.4724224 0.5170307 0.5303285 0.5851119 0.7053472 0.7257943 0.7533096 0.7768263 0.7913291 0.7987299 0.8144383 0.8286193 0.8323374 0.8610007 0.8731168 0.8849538 0.9858771 0.9965050 1.0282871 1.0406413 1.0646655 1.0981531 1.2042166 1.2403948 1.2466364 1.2889503 1.3263676 1.3874722 1.4028139 1.4648627 1.5396588 1.5556483 1.5893926 1.6223372 1.6670923 1.6822056 1.7138552 1.7203729 1.7641113 1.7829524 1.8288817 1.8622375 1.8943696 1.9702546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1060.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 384.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.07143 0.17857 0.16667 227 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905236 -3.4895939 -3.4852398 -3.4843250 -3.4811380 -3.4799711 -2.5408854 -2.5386208 -2.1099464 -2.1098142 -2.1090703 -2.1090414 -2.1086859 -2.1086327 -2.1086206 -2.1085644 -2.1071628 -2.1071399 -1.3800860 -1.3347954 -1.1463614 -1.1435644 -1.1419827 -1.1415725 -1.1394565 -1.1152026 -0.4106209 -0.3354783 -0.0408476 -0.0284409 -0.0239109 0.0040202 0.0457862 0.0670439 0.1324812 0.1608281 0.1781937 0.2008587 0.2339578 0.2517959 0.2715372 0.3492242 0.3772396 0.3796059 0.3859725 0.3891601 0.4725636 0.5127553 0.5323033 0.5861570 0.7072401 0.7280394 0.7545778 0.7741268 0.7891280 0.8006028 0.8118791 0.8231748 0.8275555 0.8626953 0.8740086 0.8914145 0.9844829 0.9863574 1.0375205 1.0435309 1.0626275 1.0958056 1.1995776 1.2439813 1.2524690 1.2975435 1.3349998 1.3888707 1.4070622 1.4675413 1.5259178 1.5582621 1.5784426 1.6138959 1.6500792 1.6740729 1.7176088 1.7303465 1.7550037 1.7899808 1.8308695 1.8645518 1.9011641 1.9592357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.690 340.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1499.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 594.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.17857 0.25000 228 MATRIX SIZE 890 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905240 -3.4895937 -3.4852399 -3.4843253 -3.4811396 -3.4799704 -2.5408853 -2.5386214 -2.1099648 -2.1098122 -2.1090705 -2.1090562 -2.1086746 -2.1086289 -2.1086086 -2.1085729 -2.1071710 -2.1071414 -1.3800857 -1.3347974 -1.1463701 -1.1435547 -1.1419833 -1.1415876 -1.1394634 -1.1151913 -0.4108655 -0.3349592 -0.0410955 -0.0296568 -0.0241387 0.0040017 0.0462392 0.0671336 0.1345249 0.1575109 0.1804557 0.2006048 0.2346612 0.2517817 0.2714719 0.3493290 0.3786235 0.3798212 0.3859597 0.3892395 0.4727511 0.5089912 0.5326913 0.5877633 0.7105086 0.7302371 0.7566019 0.7701922 0.7884519 0.7974219 0.8096073 0.8191598 0.8234149 0.8631471 0.8753414 0.8982687 0.9743128 0.9869644 1.0331087 1.0553218 1.0618813 1.0937583 1.1964668 1.2462425 1.2592389 1.3079296 1.3522412 1.3898326 1.4141392 1.4716500 1.4993259 1.5593220 1.5715735 1.6067886 1.6273526 1.6698460 1.7114105 1.7406010 1.7459084 1.7942049 1.8356195 1.8661012 1.9068527 1.9574082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1931.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1220.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 485.519 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.17857 0.33333 229 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905227 -3.4895935 -3.4852399 -3.4843252 -3.4811395 -3.4799694 -2.5408848 -2.5386213 -2.1099640 -2.1098030 -2.1090668 -2.1090578 -2.1086435 -2.1086285 -2.1086102 -2.1085675 -2.1071705 -2.1071289 -1.3800852 -1.3347955 -1.1463736 -1.1435443 -1.1419808 -1.1415991 -1.1394628 -1.1151752 -0.4111075 -0.3344409 -0.0414016 -0.0308550 -0.0242711 0.0039790 0.0466641 0.0672219 0.1370405 0.1540967 0.1823533 0.2003563 0.2353504 0.2517715 0.2714046 0.3494485 0.3797852 0.3802638 0.3859487 0.3893288 0.4729466 0.5064540 0.5316813 0.5895104 0.7149264 0.7311329 0.7589224 0.7665349 0.7884123 0.7918120 0.8088681 0.8168462 0.8197510 0.8629959 0.8769685 0.9036077 0.9655581 0.9890748 1.0280489 1.0553982 1.0699415 1.0925605 1.1948714 1.2472607 1.2663212 1.3202261 1.3740161 1.3885968 1.4242488 1.4671747 1.4771592 1.5500539 1.5738950 1.6009341 1.6073558 1.6666237 1.7056401 1.7338685 1.7480987 1.7942627 1.8430006 1.8669410 1.9068344 1.9691716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1246.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 489.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.17857 0.41667 230 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905226 -3.4895937 -3.4852397 -3.4843252 -3.4811395 -3.4799697 -2.5408847 -2.5386215 -2.1099672 -2.1098046 -2.1090675 -2.1090571 -2.1086419 -2.1086233 -2.1086136 -2.1085707 -2.1071838 -2.1071366 -1.3800851 -1.3347961 -1.1463791 -1.1435400 -1.1419806 -1.1416089 -1.1394629 -1.1151699 -0.4112831 -0.3340626 -0.0416757 -0.0316927 -0.0243367 0.0039572 0.0469583 0.0672846 0.1395517 0.1510634 0.1835977 0.2001768 0.2358446 0.2517648 0.2713535 0.3495409 0.3800541 0.3811606 0.3859405 0.3893922 0.4730874 0.5051692 0.5303091 0.5908121 0.7196222 0.7300552 0.7604237 0.7641575 0.7882430 0.7889299 0.8074482 0.8149733 0.8179597 0.8626257 0.8782340 0.9068049 0.9594862 0.9916957 1.0236657 1.0536736 1.0766806 1.0917304 1.1941626 1.2474543 1.2715662 1.3375328 1.3775806 1.3974012 1.4344666 1.4396629 1.4851260 1.5310727 1.5796400 1.5949146 1.5969355 1.6638303 1.7024749 1.7268017 1.7486892 1.7927475 1.8503379 1.8671544 1.9049773 1.9848019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 921.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 575.673 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.17857 0.50000 231 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905227 -3.4895937 -3.4852393 -3.4843248 -3.4811398 -3.4799687 -2.5408847 -2.5386212 -2.1099527 -2.1097991 -2.1090581 -2.1090556 -2.1086379 -2.1086238 -2.1086221 -2.1085670 -2.1071497 -2.1071451 -1.3800849 -1.3347961 -1.1463775 -1.1435347 -1.1419801 -1.1416126 -1.1394620 -1.1151649 -0.4113469 -0.3339239 -0.0417886 -0.0319852 -0.0243566 0.0039525 0.0470645 0.0673088 0.1408309 0.1496139 0.1840305 0.2001116 0.2360249 0.2517643 0.2713343 0.3495857 0.3801206 0.3815237 0.3859418 0.3894151 0.4731395 0.5048120 0.5296905 0.5912862 0.7223726 0.7285729 0.7608858 0.7634150 0.7880971 0.7885699 0.8064369 0.8142627 0.8175465 0.8624734 0.8787139 0.9078980 0.9572877 0.9929812 1.0218413 1.0530297 1.0791842 1.0912808 1.1939810 1.2474849 1.2733771 1.3545105 1.3646685 1.4112457 1.4198746 1.4426835 1.4933437 1.5166173 1.5843157 1.5890267 1.5955621 1.6626458 1.7017065 1.7241527 1.7483050 1.7921270 1.8535403 1.8670603 1.9041598 1.9947901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1978.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1271.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 421.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.21429 0.00000 232 MATRIX SIZE 893 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904051 -3.4893161 -3.4855251 -3.4844512 -3.4810918 -3.4800150 -2.5407088 -2.5386186 -2.1099615 -2.1097936 -2.1090841 -2.1090602 -2.1086939 -2.1086509 -2.1086490 -2.1085781 -2.1071662 -2.1071608 -1.3792826 -1.3378130 -1.1461525 -1.1440937 -1.1420610 -1.1415131 -1.1378053 -1.1150781 -0.4043539 -0.3342584 -0.0394970 -0.0250302 -0.0193764 0.0039327 0.0398594 0.0641720 0.1332192 0.1649998 0.1721625 0.2026707 0.2211831 0.2566793 0.2676171 0.3459149 0.3728832 0.3747143 0.3812690 0.3830932 0.4789225 0.5136052 0.5219417 0.5825221 0.7049906 0.7300798 0.7609938 0.7751353 0.7929914 0.7978792 0.8160854 0.8255883 0.8425136 0.8599053 0.8678641 0.8826560 1.0137439 1.0200573 1.0233839 1.0484645 1.0772574 1.0795478 1.1930577 1.2250648 1.2411847 1.2951734 1.3277151 1.3635457 1.3883874 1.4758239 1.5472362 1.5772556 1.6179471 1.6394366 1.6686521 1.6930626 1.6960052 1.7214167 1.7778380 1.7978076 1.8357222 1.8483702 1.9287749 1.9734318 1.9821356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1182.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1419.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 409.658 Mflops Seclr4(Backtransform (CPU)) : 0.020 905.068 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.07143 0.21429 0.08333 233 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904046 -3.4893158 -3.4855251 -3.4844512 -3.4810921 -3.4800144 -2.5407085 -2.5386181 -2.1099511 -2.1097935 -2.1090900 -2.1090616 -2.1086943 -2.1086416 -2.1086389 -2.1085683 -2.1071740 -2.1071624 -1.3792826 -1.3378118 -1.1461523 -1.1440916 -1.1420596 -1.1415141 -1.1378006 -1.1150729 -0.4044082 -0.3341462 -0.0395478 -0.0252613 -0.0194402 0.0039418 0.0399583 0.0641990 0.1333874 0.1632484 0.1738716 0.2025999 0.2214138 0.2566739 0.2676063 0.3459145 0.3728984 0.3749969 0.3812668 0.3831138 0.4789859 0.5121778 0.5230629 0.5827841 0.7054908 0.7304737 0.7614708 0.7745042 0.7916203 0.7991815 0.8151899 0.8253808 0.8364211 0.8611721 0.8682030 0.8871234 1.0052613 1.0162712 1.0366422 1.0473493 1.0766173 1.0783006 1.1914559 1.2304670 1.2416102 1.2955720 1.3304322 1.3651907 1.3891917 1.4764994 1.5436192 1.5781927 1.6089580 1.6336246 1.6718659 1.6803066 1.7019848 1.7271365 1.7745683 1.8016629 1.8350893 1.8536396 1.9292085 1.9713872 1.9834353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 386.392 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.21429 0.16667 234 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904042 -3.4893153 -3.4855246 -3.4844507 -3.4810916 -3.4800139 -2.5407081 -2.5386178 -2.1099399 -2.1097820 -2.1090815 -2.1090567 -2.1086867 -2.1086383 -2.1086307 -2.1085655 -2.1071554 -2.1071343 -1.3792814 -1.3378099 -1.1461528 -1.1440832 -1.1420552 -1.1415187 -1.1377987 -1.1150628 -0.4045561 -0.3338405 -0.0396985 -0.0258950 -0.0195874 0.0039611 0.0402220 0.0642685 0.1338971 0.1600067 0.1769514 0.2024040 0.2220366 0.2566646 0.2675781 0.3459301 0.3729600 0.3757530 0.3812629 0.3831722 0.4791544 0.5098656 0.5244433 0.5835982 0.7071015 0.7313039 0.7627379 0.7725997 0.7903817 0.8000527 0.8124480 0.8245063 0.8263914 0.8624943 0.8686654 0.8963665 0.9938709 1.0136269 1.0436756 1.0532875 1.0749934 1.0762053 1.1893759 1.2400606 1.2433578 1.2988382 1.3384176 1.3694584 1.3918406 1.4784254 1.5301844 1.5785300 1.5922415 1.6275562 1.6542624 1.6745750 1.7172486 1.7285754 1.7672004 1.8108540 1.8342691 1.8656203 1.9300079 1.9627786 1.9963793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 965.981 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 709.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 482.991 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.07143 0.21429 0.25000 235 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904040 -3.4893148 -3.4855249 -3.4844511 -3.4810932 -3.4800129 -2.5407080 -2.5386181 -2.1099460 -2.1097890 -2.1090802 -2.1090579 -2.1086730 -2.1086352 -2.1086192 -2.1085702 -2.1071612 -2.1071355 -1.3792815 -1.3378098 -1.1461609 -1.1440724 -1.1420552 -1.1415315 -1.1377995 -1.1150550 -0.4047566 -0.3334237 -0.0399341 -0.0267616 -0.0197388 0.0039732 0.0405677 0.0643597 0.1347245 0.1566559 0.1799411 0.2021514 0.2228686 0.2566476 0.2675297 0.3459643 0.3730621 0.3767266 0.3812446 0.3832399 0.4793819 0.5085189 0.5243139 0.5849128 0.7099138 0.7316030 0.7640371 0.7700919 0.7904862 0.7981131 0.8074228 0.8195598 0.8238735 0.8632734 0.8694292 0.9053065 0.9834265 1.0114496 1.0386412 1.0657439 1.0745524 1.0762005 1.1885128 1.2436381 1.2487880 1.3075576 1.3520899 1.3737706 1.3977522 1.4813540 1.5042378 1.5672556 1.5904073 1.6184475 1.6330994 1.6760305 1.7204219 1.7324337 1.7580174 1.8150096 1.8391426 1.8781498 1.9289097 1.9619741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1789.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1268.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 479.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.21429 0.33333 236 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904040 -3.4893151 -3.4855249 -3.4844515 -3.4810928 -3.4800125 -2.5407078 -2.5386181 -2.1099497 -2.1098032 -2.1090848 -2.1090655 -2.1086605 -2.1086294 -2.1086207 -2.1085667 -2.1071647 -2.1071313 -1.3792808 -1.3378096 -1.1461646 -1.1440662 -1.1420545 -1.1415416 -1.1378043 -1.1150429 -0.4049552 -0.3330080 -0.0402048 -0.0276021 -0.0198494 0.0039740 0.0409002 0.0644494 0.1357731 0.1536590 0.1823584 0.2019107 0.2236797 0.2566285 0.2674768 0.3460146 0.3731689 0.3776660 0.3812276 0.3833037 0.4796154 0.5087731 0.5224035 0.5864153 0.7137979 0.7307010 0.7638229 0.7686558 0.7914486 0.7944883 0.8022460 0.8176564 0.8222983 0.8635676 0.8705659 0.9120680 0.9740342 1.0117007 1.0326964 1.0672523 1.0744026 1.0849129 1.1883976 1.2448569 1.2528015 1.3209876 1.3697150 1.3749921 1.4093493 1.4713809 1.4855106 1.5482986 1.5919154 1.6074522 1.6250052 1.6760499 1.7173117 1.7358054 1.7494158 1.8102702 1.8511632 1.8888368 1.9247314 1.9724249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1368.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1453.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 467.581 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.21429 0.41667 237 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904038 -3.4893155 -3.4855249 -3.4844512 -3.4810930 -3.4800126 -2.5407080 -2.5386182 -2.1099486 -2.1098069 -2.1090778 -2.1090662 -2.1086629 -2.1086318 -2.1086176 -2.1085700 -2.1071694 -2.1071356 -1.3792807 -1.3378111 -1.1461688 -1.1440621 -1.1420528 -1.1415525 -1.1378044 -1.1150401 -0.4050997 -0.3327044 -0.0404301 -0.0281941 -0.0199122 0.0039682 0.0411367 0.0645164 0.1367589 0.1514520 0.1839204 0.2017402 0.2242626 0.2566205 0.2674365 0.3460619 0.3732501 0.3783298 0.3812150 0.3833429 0.4797869 0.5104990 0.5193893 0.5876011 0.7181251 0.7284737 0.7625002 0.7679387 0.7924043 0.7929344 0.7983845 0.8174399 0.8205819 0.8635326 0.8716533 0.9161648 0.9670555 1.0149191 1.0264142 1.0662279 1.0745142 1.0922898 1.1885064 1.2450930 1.2553099 1.3374883 1.3677562 1.3911693 1.4252018 1.4399554 1.4904885 1.5239730 1.5890798 1.6068706 1.6218008 1.6745728 1.7184373 1.7320980 1.7439085 1.8053553 1.8621798 1.8982540 1.9183395 1.9856732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 714.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.21429 0.50000 238 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904032 -3.4893155 -3.4855248 -3.4844510 -3.4810926 -3.4800118 -2.5407078 -2.5386177 -2.1099406 -2.1098011 -2.1090764 -2.1090647 -2.1086511 -2.1086192 -2.1086152 -2.1085639 -2.1071408 -2.1071356 -1.3792787 -1.3378107 -1.1461682 -1.1440560 -1.1420515 -1.1415529 -1.1378033 -1.1150308 -0.4051522 -0.3325931 -0.0405165 -0.0284015 -0.0199310 0.0039674 0.0412223 0.0645415 0.1371933 0.1506047 0.1844652 0.2016792 0.2244739 0.2566162 0.2674212 0.3460859 0.3732840 0.3785741 0.3812128 0.3833540 0.4798524 0.5120660 0.5173417 0.5880564 0.7207956 0.7265759 0.7619078 0.7676006 0.7925696 0.7935093 0.7965204 0.8176851 0.8196135 0.8635013 0.8721537 0.9175989 0.9644591 1.0199142 1.0205341 1.0657972 1.0746134 1.0948593 1.1885615 1.2451157 1.2562304 1.3515588 1.3582249 1.4096840 1.4160143 1.4346885 1.4977447 1.5064254 1.5876981 1.6078588 1.6209767 1.6735906 1.7219979 1.7271660 1.7420738 1.8035910 1.8666745 1.9041329 1.9133075 1.9887360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1178.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1684.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 600.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.25000 0.00000 239 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902485 -3.4890138 -3.4858344 -3.4846149 -3.4810384 -3.4800645 -2.5405137 -2.5386239 -2.1099417 -2.1097784 -2.1090960 -2.1090800 -2.1086992 -2.1086675 -2.1086380 -2.1085778 -2.1071638 -2.1071603 -1.3782885 -1.3411038 -1.1458759 -1.1445213 -1.1421513 -1.1415396 -1.1359866 -1.1151164 -0.3975336 -0.3326881 -0.0378148 -0.0226079 -0.0148419 0.0035235 0.0343259 0.0607771 0.1323623 0.1620688 0.1728484 0.2045461 0.2124678 0.2623068 0.2632162 0.3418701 0.3674867 0.3728676 0.3759001 0.3772313 0.4855767 0.5016519 0.5236289 0.5795716 0.7042082 0.7343761 0.7671417 0.7711091 0.7909461 0.8008484 0.8051464 0.8332886 0.8509236 0.8598629 0.8641337 0.8843995 1.0205790 1.0267350 1.0514096 1.0517504 1.0697764 1.0906969 1.1829144 1.2112037 1.2360858 1.3080361 1.3259168 1.3524488 1.3795547 1.4852996 1.5440651 1.6042604 1.6388103 1.6401254 1.6607553 1.6933040 1.6994480 1.7210832 1.7935754 1.8070861 1.8450024 1.8516161 1.9533700 1.9616886 1.9974202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1111.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1707.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 590.909 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.25000 0.08333 240 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902479 -3.4890136 -3.4858341 -3.4846150 -3.4810383 -3.4800638 -2.5405133 -2.5386238 -2.1099438 -2.1097777 -2.1090917 -2.1090709 -2.1086934 -2.1086581 -2.1086303 -2.1085722 -2.1071554 -2.1071345 -1.3782878 -1.3411042 -1.1458763 -1.1445171 -1.1421486 -1.1415365 -1.1359871 -1.1151123 -0.3975753 -0.3326034 -0.0378686 -0.0227522 -0.0148620 0.0035517 0.0343745 0.0607956 0.1322904 0.1604444 0.1745699 0.2044683 0.2127123 0.2622998 0.2632170 0.3418615 0.3674844 0.3730294 0.3758936 0.3772525 0.4856454 0.5014875 0.5239439 0.5797806 0.7045144 0.7343059 0.7671202 0.7713246 0.7908062 0.7996454 0.8056875 0.8332762 0.8443795 0.8593893 0.8644441 0.8911407 1.0100901 1.0385108 1.0456404 1.0528502 1.0707690 1.0903265 1.1823997 1.2177026 1.2362838 1.3048718 1.3314408 1.3534974 1.3799458 1.4856764 1.5412069 1.6016282 1.6196117 1.6416377 1.6750572 1.6756639 1.7049203 1.7291823 1.7894488 1.8129822 1.8404287 1.8608180 1.9554847 1.9620372 1.9925223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1696.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 575.989 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.25000 0.16667 241 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902475 -3.4890131 -3.4858343 -3.4846151 -3.4810384 -3.4800633 -2.5405130 -2.5386236 -2.1099395 -2.1097739 -2.1090884 -2.1090712 -2.1086854 -2.1086556 -2.1086223 -2.1085718 -2.1071532 -2.1071215 -1.3782876 -1.3411036 -1.1458784 -1.1445091 -1.1421462 -1.1415415 -1.1359870 -1.1151068 -0.3976892 -0.3323728 -0.0380291 -0.0231364 -0.0149109 0.0036179 0.0345085 0.0608448 0.1321201 0.1572528 0.1779952 0.2042653 0.2133621 0.2622749 0.2632075 0.3418408 0.3674874 0.3734520 0.3758811 0.3773020 0.4858364 0.5013887 0.5243853 0.5804377 0.7054804 0.7339280 0.7663376 0.7722677 0.7908342 0.7968867 0.8057201 0.8315071 0.8343978 0.8596793 0.8645384 0.9030449 0.9992893 1.0341771 1.0502379 1.0533690 1.0751185 1.0894726 1.1821393 1.2317279 1.2372120 1.3017027 1.3424789 1.3569448 1.3811914 1.4866886 1.5301339 1.5829054 1.6130148 1.6316756 1.6554500 1.6895809 1.7135878 1.7344993 1.7834432 1.8252772 1.8357188 1.8751868 1.9547911 1.9685661 1.9881079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1216.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1690.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 577.628 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.25000 0.25000 242 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902474 -3.4890127 -3.4858339 -3.4846151 -3.4810397 -3.4800627 -2.5405128 -2.5386234 -2.1099255 -2.1097670 -2.1090881 -2.1090710 -2.1086804 -2.1086444 -2.1086196 -2.1085720 -2.1071580 -2.1071313 -1.3782874 -1.3411022 -1.1458832 -1.1444971 -1.1421463 -1.1415546 -1.1359836 -1.1150988 -0.3978431 -0.3320579 -0.0382650 -0.0236430 -0.0149676 0.0036885 0.0346935 0.0609130 0.1319630 0.1540205 0.1814651 0.2040148 0.2142187 0.2622513 0.2631791 0.3418324 0.3675062 0.3739784 0.3758661 0.3773556 0.4860992 0.5020524 0.5240310 0.5815331 0.7071556 0.7330506 0.7645179 0.7735733 0.7915705 0.7935973 0.8035399 0.8235445 0.8331575 0.8605903 0.8644361 0.9138785 0.9899410 1.0227820 1.0512557 1.0571762 1.0828787 1.0907661 1.1826338 1.2381829 1.2452709 1.3045059 1.3554132 1.3623220 1.3848730 1.4874266 1.5073620 1.5634875 1.5985857 1.6264322 1.6479522 1.6953149 1.7222795 1.7346161 1.7775880 1.8234978 1.8471738 1.8872476 1.9529346 1.9755588 1.9984529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1655.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 583.234 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.25000 0.33333 243 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902471 -3.4890129 -3.4858341 -3.4846148 -3.4810396 -3.4800623 -2.5405128 -2.5386232 -2.1099273 -2.1097791 -2.1090956 -2.1090698 -2.1086734 -2.1086485 -2.1086218 -2.1085675 -2.1071570 -2.1071360 -1.3782866 -1.3411020 -1.1458861 -1.1444898 -1.1421461 -1.1415648 -1.1359855 -1.1150911 -0.3979963 -0.3317443 -0.0385216 -0.0241210 -0.0150123 0.0037383 0.0348780 0.0609816 0.1319064 0.1513245 0.1842994 0.2037901 0.2150482 0.2622373 0.2631401 0.3418344 0.3675312 0.3744684 0.3758417 0.3773916 0.4863682 0.5038040 0.5224252 0.5828396 0.7092917 0.7318054 0.7622784 0.7737522 0.7896853 0.7937173 0.8002570 0.8196071 0.8320340 0.8619145 0.8643183 0.9220081 0.9809740 1.0158649 1.0494646 1.0589441 1.0839065 1.1000574 1.1831837 1.2406608 1.2512758 1.3151624 1.3615231 1.3732632 1.3959697 1.4730959 1.4907230 1.5443746 1.5797841 1.6318579 1.6448301 1.6967704 1.7250093 1.7364699 1.7703283 1.8149043 1.8640093 1.8970001 1.9544269 1.9796742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1220.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1696.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 568.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.25000 0.41667 244 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902477 -3.4890133 -3.4858340 -3.4846138 -3.4810398 -3.4800625 -2.5405130 -2.5386234 -2.1099249 -2.1097877 -2.1090885 -2.1090534 -2.1086829 -2.1086416 -2.1086209 -2.1085699 -2.1071593 -2.1071362 -1.3782867 -1.3411028 -1.1458902 -1.1444862 -1.1421436 -1.1415732 -1.1359827 -1.1150895 -0.3981078 -0.3315151 -0.0387238 -0.0244544 -0.0150406 0.0037625 0.0350137 0.0610351 0.1319386 0.1495160 0.1861293 0.2036394 0.2156411 0.2622353 0.2631023 0.3418472 0.3675525 0.3748126 0.3758244 0.3773981 0.4865713 0.5062163 0.5200302 0.5839243 0.7111907 0.7306751 0.7604151 0.7726482 0.7871570 0.7956280 0.7984777 0.8181977 0.8308159 0.8630489 0.8642404 0.9270928 0.9734896 1.0137156 1.0474018 1.0596651 1.0829799 1.1081977 1.1834951 1.2432231 1.2522544 1.3301524 1.3562304 1.3916446 1.4145297 1.4421886 1.4852913 1.5252854 1.5712808 1.6359986 1.6445532 1.6954084 1.7279210 1.7378406 1.7615723 1.8088903 1.8764819 1.9060561 1.9555673 1.9804678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1203.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 703.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.25000 0.50000 245 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902474 -3.4890133 -3.4858335 -3.4846137 -3.4810390 -3.4800618 -2.5405129 -2.5386228 -2.1099149 -2.1097871 -2.1090955 -2.1090531 -2.1086785 -2.1086293 -2.1086097 -2.1085636 -2.1071337 -2.1071314 -1.3782847 -1.3411028 -1.1458883 -1.1444822 -1.1421438 -1.1415720 -1.1359810 -1.1150821 -0.3981484 -0.3314309 -0.0387997 -0.0245692 -0.0150489 0.0037716 0.0350647 0.0610549 0.1319693 0.1488752 0.1867638 0.2035877 0.2158570 0.2622337 0.2630894 0.3418572 0.3675648 0.3749407 0.3758208 0.3773990 0.4866467 0.5075966 0.5186458 0.5843426 0.7119870 0.7302241 0.7596736 0.7720262 0.7861640 0.7968046 0.7978783 0.8178632 0.8302522 0.8634800 0.8642589 0.9288951 0.9705008 1.0135292 1.0464730 1.0599085 1.0825735 1.1111535 1.1836007 1.2444884 1.2519681 1.3437115 1.3463465 1.4137282 1.4149488 1.4266662 1.4782954 1.5184324 1.5690859 1.6368050 1.6455636 1.6943072 1.7304732 1.7380617 1.7566626 1.8069919 1.8811492 1.9104812 1.9553021 1.9778537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 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) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1068.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1678.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 648.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 910.915 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.28571 0.00000 246 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4900557 -3.4886920 -3.4861644 -3.4848130 -3.4809799 -3.4801200 -2.5403064 -2.5386411 -2.1099116 -2.1097755 -2.1090959 -2.1090684 -2.1087043 -2.1086805 -2.1086430 -2.1085788 -2.1071745 -2.1071467 -1.3770868 -1.3445755 -1.1455530 -1.1448198 -1.1422638 -1.1416462 -1.1340473 -1.1153766 -0.3900736 -0.3315202 -0.0356094 -0.0200838 -0.0099692 0.0026924 0.0287456 0.0568329 0.1282253 0.1549101 0.1772845 0.2067762 0.2088700 0.2585124 0.2686022 0.3376015 0.3625527 0.3697063 0.3705327 0.3715259 0.4920115 0.4929385 0.5244674 0.5759423 0.7031998 0.7372295 0.7672616 0.7712806 0.7846504 0.8029385 0.8033567 0.8377984 0.8545695 0.8587519 0.8678541 0.8879265 1.0195751 1.0232213 1.0503452 1.0732118 1.0756455 1.1115057 1.1765346 1.1964907 1.2349319 1.3134810 1.3259447 1.3579065 1.3745157 1.4918107 1.5386731 1.6276985 1.6277255 1.6542794 1.6657090 1.6890823 1.6961855 1.7286020 1.8038370 1.8182515 1.8550841 1.8651710 1.9408556 1.9777972 1.9871915 1.9997792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1228.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1707.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 579.898 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.28571 0.08333 247 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900561 -3.4886916 -3.4861644 -3.4848130 -3.4809792 -3.4801197 -2.5403063 -2.5386409 -2.1099105 -2.1097750 -2.1090980 -2.1090700 -2.1087003 -2.1086801 -2.1086294 -2.1085830 -2.1071469 -2.1071317 -1.3770858 -1.3445751 -1.1455543 -1.1448166 -1.1422636 -1.1416445 -1.1340471 -1.1153728 -0.3901031 -0.3314612 -0.0356718 -0.0201298 -0.0099614 0.0027465 0.0287386 0.0568374 0.1280358 0.1537920 0.1785695 0.2066676 0.2091090 0.2585091 0.2685957 0.3375899 0.3625309 0.3697285 0.3705518 0.3715498 0.4920390 0.4932094 0.5247749 0.5761232 0.7032727 0.7368674 0.7662498 0.7725958 0.7846450 0.8004030 0.8052380 0.8382847 0.8505347 0.8577501 0.8633522 0.8971679 1.0099954 1.0319026 1.0488358 1.0641418 1.0835968 1.1114574 1.1765670 1.2039405 1.2350396 1.3105067 1.3310455 1.3582926 1.3744856 1.4919319 1.5365731 1.6021187 1.6365028 1.6520531 1.6665554 1.6799218 1.7148327 1.7287900 1.8027694 1.8210238 1.8525085 1.8738541 1.9430791 1.9753443 1.9851840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1617.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 598.285 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.28571 0.16667 248 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900560 -3.4886917 -3.4861636 -3.4848133 -3.4809788 -3.4801191 -2.5403063 -2.5386408 -2.1099089 -2.1097740 -2.1091095 -2.1090791 -2.1086908 -2.1086737 -2.1086162 -2.1085817 -2.1071431 -2.1071187 -1.3770852 -1.3445752 -1.1455569 -1.1448085 -1.1422638 -1.1416457 -1.1340505 -1.1153704 -0.3901832 -0.3312998 -0.0358462 -0.0202512 -0.0099379 0.0028814 0.0287227 0.0568484 0.1275363 0.1511976 0.1815990 0.2064339 0.2096906 0.2585016 0.2685780 0.3375586 0.3624750 0.3697796 0.3706002 0.3716088 0.4922109 0.4940219 0.5253941 0.5766934 0.7034749 0.7359029 0.7643630 0.7749136 0.7845145 0.7976296 0.8060682 0.8385214 0.8399720 0.8558414 0.8623525 0.9112619 1.0004820 1.0325732 1.0431073 1.0626297 1.0921184 1.1109344 1.1770321 1.2217769 1.2355982 1.3066878 1.3417039 1.3595250 1.3745198 1.4918526 1.5287770 1.5736552 1.6154085 1.6526906 1.6625935 1.6940419 1.7269119 1.7327405 1.8019538 1.8249595 1.8526850 1.8891370 1.9489285 1.9728575 1.9804822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1721.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 611.969 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.28571 0.25000 249 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900552 -3.4886911 -3.4861633 -3.4848130 -3.4809803 -3.4801188 -2.5403060 -2.5386406 -2.1098832 -2.1097556 -2.1090929 -2.1090623 -2.1086910 -2.1086654 -2.1086181 -2.1085758 -2.1071502 -2.1071253 -1.3770849 -1.3445747 -1.1455589 -1.1447959 -1.1422571 -1.1416579 -1.1340467 -1.1153659 -0.3902922 -0.3310794 -0.0360909 -0.0204024 -0.0099028 0.0030430 0.0287056 0.0568666 0.1268982 0.1483017 0.1850455 0.2061977 0.2104004 0.2584880 0.2685572 0.3375279 0.3624079 0.3698211 0.3706628 0.3716555 0.4925408 0.4955005 0.5256874 0.5776397 0.7038171 0.7347031 0.7622420 0.7764633 0.7839444 0.7959419 0.8054848 0.8283542 0.8409440 0.8547015 0.8625968 0.9236263 0.9930269 1.0185678 1.0444382 1.0647015 1.1032426 1.1097934 1.1776027 1.2363038 1.2426908 1.3056464 1.3558838 1.3606207 1.3765724 1.4889948 1.5113440 1.5530805 1.5840967 1.6591554 1.6613586 1.7038673 1.7280503 1.7435158 1.8014788 1.8215200 1.8625153 1.9003684 1.9543602 1.9754368 1.9813325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1715.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 575.370 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.28571 0.33333 250 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900552 -3.4886909 -3.4861633 -3.4848131 -3.4809802 -3.4801183 -2.5403060 -2.5386403 -2.1098807 -2.1097608 -2.1090912 -2.1090615 -2.1086932 -2.1086561 -2.1086104 -2.1085702 -2.1071614 -2.1071198 -1.3770847 -1.3445751 -1.1455621 -1.1447855 -1.1422566 -1.1416656 -1.1340467 -1.1153603 -0.3904002 -0.3308595 -0.0363476 -0.0205291 -0.0098653 0.0031733 0.0286961 0.0568864 0.1263137 0.1458303 0.1880148 0.2060160 0.2110556 0.2584656 0.2685342 0.3375103 0.3623551 0.3698457 0.3707314 0.3716573 0.4928895 0.4975672 0.5252542 0.5787840 0.7041718 0.7337840 0.7601289 0.7762942 0.7820379 0.7963590 0.8043011 0.8219974 0.8413532 0.8545998 0.8627744 0.9328875 0.9859439 1.0076390 1.0457288 1.0649922 1.1083514 1.1152038 1.1777739 1.2384538 1.2579291 1.3101602 1.3570540 1.3741927 1.3858346 1.4722195 1.4931199 1.5410710 1.5586618 1.6595130 1.6676327 1.7073358 1.7288148 1.7523717 1.7981400 1.8132907 1.8775186 1.9074041 1.9570983 1.9717868 1.9994174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1270.609 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 653.456 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.28571 0.41667 251 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900553 -3.4886911 -3.4861630 -3.4848134 -3.4809801 -3.4801186 -2.5403061 -2.5386402 -2.1098752 -2.1097615 -2.1091036 -2.1090642 -2.1086994 -2.1086439 -2.1086238 -2.1085707 -2.1071436 -2.1071293 -1.3770832 -1.3445762 -1.1455635 -1.1447805 -1.1422583 -1.1416718 -1.1340481 -1.1153571 -0.3904793 -0.3306987 -0.0365414 -0.0206095 -0.0098352 0.0032521 0.0286938 0.0569011 0.1259234 0.1441931 0.1899809 0.2059010 0.2115148 0.2584468 0.2685127 0.3375039 0.3623230 0.3698552 0.3707898 0.3716275 0.4931402 0.4995973 0.5243569 0.5797455 0.7044142 0.7334112 0.7583605 0.7753394 0.7792765 0.7986538 0.8032269 0.8188659 0.8409735 0.8551306 0.8628284 0.9388052 0.9786351 1.0035913 1.0464414 1.0642963 1.1071787 1.1242749 1.1773917 1.2403980 1.2648441 1.3208873 1.3493807 1.3936018 1.4046253 1.4438631 1.4748227 1.5326309 1.5472285 1.6587739 1.6739698 1.7071123 1.7321784 1.7556707 1.7930147 1.8068327 1.8897813 1.9149849 1.9604497 1.9663562 1.9930136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 700.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1680.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 649.489 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.28571 0.50000 252 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4900548 -3.4886909 -3.4861625 -3.4848131 -3.4809796 -3.4801178 -2.5403058 -2.5386397 -2.1098593 -2.1097619 -2.1090999 -2.1090604 -2.1086956 -2.1086322 -2.1086095 -2.1085592 -2.1071249 -2.1071213 -1.3770827 -1.3445747 -1.1455578 -1.1447758 -1.1422567 -1.1416686 -1.1340480 -1.1153526 -0.3905081 -0.3306397 -0.0366117 -0.0206331 -0.0098234 0.0032796 0.0286959 0.0569085 0.1257888 0.1436212 0.1906657 0.2058683 0.2116822 0.2584433 0.2685071 0.3375058 0.3623151 0.3698594 0.3708145 0.3716161 0.4932350 0.5004838 0.5238750 0.5801274 0.7044691 0.7333794 0.7576585 0.7749772 0.7779910 0.8007020 0.8021103 0.8179773 0.8407090 0.8554964 0.8628714 0.9410073 0.9752649 1.0029678 1.0466977 1.0638808 1.1067283 1.1276488 1.1771633 1.2412647 1.2664260 1.3298584 1.3421656 1.4126362 1.4195183 1.4203189 1.4601231 1.5301147 1.5446162 1.6585466 1.6764471 1.7063978 1.7354373 1.7544183 1.7915761 1.8041632 1.8944112 1.9192916 1.9622524 1.9634079 1.9885300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1139.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1709.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 628.780 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.589 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.32143 0.00000 253 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898301 -3.4883538 -3.4865088 -3.4850437 -3.4809144 -3.4801803 -2.5400934 -2.5386730 -2.1098581 -2.1097663 -2.1090907 -2.1090731 -2.1086973 -2.1086846 -2.1086164 -2.1085685 -2.1071460 -2.1071286 -1.3756576 -1.3481340 -1.1452020 -1.1449707 -1.1423959 -1.1418329 -1.1320233 -1.1158795 -0.3821677 -0.3310017 -0.0328947 -0.0174851 -0.0048038 0.0013505 0.0231671 0.0523756 0.1225373 0.1449769 0.1840476 0.2093876 0.2093983 0.2536187 0.2754496 0.3334392 0.3578719 0.3636716 0.3659110 0.3670535 0.4873678 0.4976988 0.5247232 0.5717049 0.7028463 0.7382565 0.7642084 0.7741593 0.7763550 0.8056688 0.8069290 0.8351541 0.8564505 0.8576698 0.8788330 0.8934328 1.0057825 1.0253047 1.0474939 1.0782563 1.0867744 1.1380242 1.1729097 1.1816986 1.2429063 1.3062529 1.3452676 1.3668245 1.3766375 1.4949934 1.5324109 1.6194787 1.6289973 1.6626466 1.6768731 1.6868902 1.6992292 1.7373635 1.7964162 1.8455295 1.8685052 1.8688263 1.9135278 1.9240948 1.9964399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1135.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 597.782 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.32143 0.08333 254 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898303 -3.4883539 -3.4865091 -3.4850435 -3.4809141 -3.4801807 -2.5400934 -2.5386731 -2.1098545 -2.1097658 -2.1090870 -2.1090743 -2.1086924 -2.1086857 -2.1086245 -2.1085812 -2.1071335 -2.1071202 -1.3756570 -1.3481335 -1.1452046 -1.1449668 -1.1423966 -1.1418349 -1.1320239 -1.1158786 -0.3821858 -0.3309642 -0.0329653 -0.0174401 -0.0047804 0.0014343 0.0231062 0.0523618 0.1223169 0.1441951 0.1849984 0.2090840 0.2097908 0.2536156 0.2754389 0.3334299 0.3578252 0.3636756 0.3659074 0.3670342 0.4877595 0.4978113 0.5250910 0.5718804 0.7027297 0.7379013 0.7635013 0.7750738 0.7762979 0.8044582 0.8075102 0.8358018 0.8528043 0.8594387 0.8686838 0.9051020 1.0022071 1.0267105 1.0455910 1.0709739 1.0940243 1.1378277 1.1730637 1.1899128 1.2431361 1.3074935 1.3457048 1.3673335 1.3758962 1.4947516 1.5309572 1.5940489 1.6351529 1.6546360 1.6774817 1.7001799 1.7062766 1.7358425 1.8005978 1.8460801 1.8626539 1.8790070 1.9132653 1.9266365 1.9959381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 732.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1622.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 663.233 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.560 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.32143 0.16667 255 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898309 -3.4883537 -3.4865092 -3.4850437 -3.4809140 -3.4801805 -2.5400937 -2.5386730 -2.1098559 -2.1097726 -2.1090926 -2.1090750 -2.1087049 -2.1086805 -2.1086095 -2.1085764 -2.1071281 -2.1071097 -1.3756566 -1.3481354 -1.1452069 -1.1449607 -1.1423971 -1.1418364 -1.1320267 -1.1158782 -0.3822355 -0.3308611 -0.0331592 -0.0173152 -0.0047137 0.0016513 0.0229397 0.0523245 0.1217207 0.1422231 0.1874192 0.2088540 0.2102695 0.2536150 0.2754201 0.3334034 0.3577002 0.3636676 0.3659078 0.3669541 0.4889358 0.4981035 0.5259781 0.5724063 0.7023457 0.7370299 0.7619839 0.7753000 0.7777688 0.8023330 0.8079357 0.8374598 0.8440060 0.8593631 0.8612363 0.9207584 0.9957647 1.0253500 1.0376760 1.0681800 1.1042020 1.1369339 1.1735014 1.2100284 1.2440321 1.3105126 1.3480783 1.3691262 1.3736711 1.4931153 1.5264437 1.5627305 1.6047048 1.6656461 1.6830164 1.7079412 1.7211189 1.7391328 1.8089426 1.8446826 1.8619076 1.8934381 1.9132381 1.9339824 1.9934820 1.9962208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1359.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1690.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 546.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.472 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.32143 0.25000 256 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898305 -3.4883535 -3.4865091 -3.4850442 -3.4809156 -3.4801806 -2.5400940 -2.5386731 -2.1098616 -2.1097724 -2.1091139 -2.1090826 -2.1087175 -2.1086831 -2.1086196 -2.1085873 -2.1071510 -2.1071338 -1.3756570 -1.3481367 -1.1452129 -1.1449526 -1.1423997 -1.1418484 -1.1320360 -1.1158811 -0.3823032 -0.3307206 -0.0334246 -0.0171352 -0.0046171 0.0019255 0.0227107 0.0522742 0.1209281 0.1398274 0.1904182 0.2086881 0.2107615 0.2536113 0.2753902 0.3333770 0.3575407 0.3636566 0.3659111 0.3667893 0.4908213 0.4984838 0.5268874 0.5732431 0.7017286 0.7361188 0.7602435 0.7741849 0.7796557 0.7999295 0.8080797 0.8325688 0.8405358 0.8552182 0.8620306 0.9341537 0.9905719 1.0126802 1.0346516 1.0698329 1.1161164 1.1354421 1.1736957 1.2338788 1.2460493 1.3135155 1.3553795 1.3681671 1.3749647 1.4866103 1.5154480 1.5372661 1.5735962 1.6690231 1.6913179 1.7147062 1.7253944 1.7541124 1.8143582 1.8380208 1.8688860 1.9046827 1.9164569 1.9434490 1.9884950 1.9973689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 579.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.32143 0.33333 257 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898299 -3.4883532 -3.4865089 -3.4850445 -3.4809154 -3.4801807 -2.5400940 -2.5386728 -2.1098631 -2.1097790 -2.1091127 -2.1090706 -2.1087266 -2.1086658 -2.1086194 -2.1085740 -2.1071609 -2.1071386 -1.3756555 -1.3481370 -1.1452151 -1.1449411 -1.1424009 -1.1418538 -1.1320383 -1.1158782 -0.3823707 -0.3305802 -0.0336889 -0.0169359 -0.0045083 0.0021693 0.0224826 0.0522261 0.1201646 0.1376802 0.1931634 0.2085901 0.2111743 0.2536023 0.2753658 0.3333619 0.3573984 0.3636449 0.3659243 0.3665848 0.4930812 0.4988424 0.5273901 0.5742505 0.7009954 0.7357071 0.7585618 0.7729082 0.7796073 0.7987984 0.8082111 0.8245773 0.8432028 0.8524045 0.8626380 0.9440752 0.9874365 0.9984803 1.0345679 1.0711064 1.1278098 1.1345306 1.1730759 1.2470237 1.2571683 1.3158321 1.3606265 1.3719192 1.3836681 1.4694412 1.4924547 1.5258155 1.5523681 1.6697132 1.6974853 1.7169471 1.7321958 1.7694797 1.8100607 1.8319674 1.8807060 1.9093698 1.9208908 1.9494761 1.9867216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1257.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1697.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 573.124 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.32143 0.41667 258 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898297 -3.4883530 -3.4865083 -3.4850442 -3.4809151 -3.4801800 -2.5400937 -2.5386724 -2.1098542 -2.1097757 -2.1091071 -2.1090692 -2.1087159 -2.1086553 -2.1086139 -2.1085706 -2.1071446 -2.1071315 -1.3756552 -1.3481356 -1.1452150 -1.1449314 -1.1424000 -1.1418528 -1.1320390 -1.1158747 -0.3824197 -0.3304772 -0.0338822 -0.0167806 -0.0044216 0.0023327 0.0223170 0.0521932 0.1196253 0.1362260 0.1950451 0.2085525 0.2114370 0.2535950 0.2753462 0.3333591 0.3573119 0.3636396 0.3659505 0.3663981 0.4950246 0.4990812 0.5274588 0.5751002 0.7003911 0.7357975 0.7571659 0.7719738 0.7776496 0.8000222 0.8080852 0.8197755 0.8455230 0.8503340 0.8629631 0.9503826 0.9825061 0.9921000 1.0347130 1.0715120 1.1309048 1.1402094 1.1714358 1.2496528 1.2712689 1.3192757 1.3532831 1.3941835 1.3979255 1.4443476 1.4643116 1.5197279 1.5447190 1.6698070 1.7021571 1.7143544 1.7431271 1.7786476 1.8013642 1.8272224 1.8922863 1.9139507 1.9214941 1.9516932 1.9784567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1179.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1723.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 700.231 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.32143 0.50000 259 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898293 -3.4883529 -3.4865078 -3.4850437 -3.4809148 -3.4801799 -2.5400934 -2.5386716 -2.1098327 -2.1097627 -2.1091078 -2.1090709 -2.1087086 -2.1086550 -2.1086137 -2.1085693 -2.1071319 -2.1071293 -1.3756542 -1.3481345 -1.1452088 -1.1449272 -1.1423984 -1.1418557 -1.1320357 -1.1158687 -0.3824373 -0.3304391 -0.0339533 -0.0167194 -0.0043879 0.0023878 0.0222591 0.0521832 0.1194317 0.1357144 0.1957112 0.2085441 0.2115275 0.2535935 0.2753408 0.3333589 0.3572815 0.3636430 0.3659660 0.3663225 0.4958170 0.4991550 0.5274096 0.5754363 0.7001493 0.7359482 0.7566029 0.7716832 0.7765114 0.8012733 0.8077176 0.8181495 0.8466772 0.8492741 0.8630930 0.9528046 0.9788402 0.9916477 1.0348063 1.0715554 1.1306391 1.1441641 1.1702984 1.2506207 1.2760027 1.3220827 1.3490476 1.4115249 1.4144501 1.4240359 1.4440457 1.5176525 1.5433603 1.6698052 1.7053302 1.7113194 1.7501356 1.7777077 1.8002574 1.8243050 1.8974173 1.9165517 1.9205511 1.9528682 1.9745013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1107.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1622.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 655.271 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.35714 0.00000 260 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895757 -3.4880043 -3.4868655 -3.4853059 -3.4808457 -3.4802470 -2.5398818 -2.5387235 -2.1098514 -2.1097848 -2.1091184 -2.1091027 -2.1087170 -2.1087127 -2.1086138 -2.1085884 -2.1071553 -2.1071344 -1.3739866 -1.3516991 -1.1449799 -1.1448502 -1.1425664 -1.1421152 -1.1299695 -1.1166481 -0.3740432 -0.3313723 -0.0297045 -0.0148219 -0.0005686 0.0006164 0.0176339 0.0474250 0.1168714 0.1345957 0.1917864 0.2118876 0.2123803 0.2486223 0.2826987 0.3294126 0.3536262 0.3574607 0.3603527 0.3632898 0.4846030 0.5015999 0.5253494 0.5669175 0.7038072 0.7374981 0.7615758 0.7689023 0.7769106 0.8075251 0.8126350 0.8286877 0.8531599 0.8597069 0.8945566 0.9004002 0.9912653 1.0266599 1.0434165 1.0720510 1.0976238 1.1534454 1.1712138 1.1717966 1.2588728 1.3144136 1.3499658 1.3762579 1.3996049 1.4927000 1.5280886 1.6183274 1.6187583 1.6614115 1.6629241 1.6911176 1.7353004 1.7411097 1.7840876 1.8360962 1.8557205 1.8628351 1.8940531 1.9053528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1036.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1799.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 611.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 873.181 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.35714 0.08333 261 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4895749 -3.4880047 -3.4868651 -3.4853055 -3.4808442 -3.4802470 -2.5398815 -2.5387235 -2.1098501 -2.1097813 -2.1091142 -2.1090987 -2.1087024 -2.1086877 -2.1086119 -2.1085788 -2.1071355 -2.1071165 -1.3739859 -1.3516980 -1.1449727 -1.1448492 -1.1425652 -1.1421114 -1.1299704 -1.1166438 -0.3740520 -0.3313504 -0.0297797 -0.0147012 -0.0004570 0.0006444 0.0175367 0.0473955 0.1166488 0.1340096 0.1925071 0.2118004 0.2125479 0.2486285 0.2826932 0.3294158 0.3535564 0.3574582 0.3603597 0.3632107 0.4850878 0.5017608 0.5257285 0.5670988 0.7036255 0.7373651 0.7611754 0.7691306 0.7771371 0.8075448 0.8119064 0.8292834 0.8516422 0.8592301 0.8817092 0.9152073 0.9895573 1.0257801 1.0410754 1.0678242 1.1030143 1.1536388 1.1707318 1.1803083 1.2598931 1.3158953 1.3495114 1.3761024 1.3989073 1.4916647 1.5269241 1.5891671 1.6232410 1.6524412 1.6878189 1.6926837 1.7371352 1.7391853 1.7917204 1.8364596 1.8551377 1.8667613 1.8930423 1.9079087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1203.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1715.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 609.892 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.35714 0.16667 262 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4895747 -3.4880043 -3.4868655 -3.4853050 -3.4808451 -3.4802468 -2.5398818 -2.5387235 -2.1098437 -2.1097769 -2.1091178 -2.1090885 -2.1087185 -2.1086913 -2.1086128 -2.1085872 -2.1071323 -2.1071217 -1.3739859 -1.3516991 -1.1449659 -1.1448496 -1.1425656 -1.1421141 -1.1299733 -1.1166468 -0.3740761 -0.3312918 -0.0299904 -0.0143759 -0.0001589 0.0007216 0.0172604 0.0473132 0.1160394 0.1324764 0.1943991 0.2116731 0.2128933 0.2486315 0.2826730 0.3294125 0.3533545 0.3574520 0.3603698 0.3629691 0.4864662 0.5021775 0.5267151 0.5676147 0.7030049 0.7370379 0.7601545 0.7693407 0.7777452 0.8067111 0.8105606 0.8307622 0.8458755 0.8575158 0.8724667 0.9316253 0.9855709 1.0222085 1.0320405 1.0659157 1.1136383 1.1530553 1.1713847 1.1997785 1.2629109 1.3200771 1.3487352 1.3761578 1.3968592 1.4879519 1.5230584 1.5569569 1.5947964 1.6661273 1.6962115 1.7073388 1.7417817 1.7432254 1.8043236 1.8376913 1.8603656 1.8684516 1.8944713 1.9158202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1601.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 592.228 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.35714 0.25000 263 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4895746 -3.4880038 -3.4868653 -3.4853051 -3.4808463 -3.4802469 -2.5398818 -2.5387234 -2.1098395 -2.1097724 -2.1091157 -2.1090891 -2.1087289 -2.1086905 -2.1086129 -2.1085893 -2.1071581 -2.1071336 -1.3739862 -1.3516996 -1.1449567 -1.1448515 -1.1425644 -1.1421218 -1.1299802 -1.1166485 -0.3741092 -0.3312113 -0.0302743 -0.0139178 0.0002339 0.0008418 0.0168627 0.0471980 0.1152168 0.1305259 0.1968471 0.2115921 0.2132552 0.2486392 0.2826433 0.3294135 0.3530987 0.3574401 0.3603853 0.3626041 0.4885213 0.5027051 0.5279260 0.5683944 0.7020813 0.7368470 0.7589815 0.7690521 0.7783730 0.8036961 0.8104537 0.8315668 0.8379568 0.8554969 0.8694619 0.9453501 0.9818235 1.0104309 1.0266767 1.0681276 1.1261718 1.1516932 1.1719321 1.2231847 1.2676428 1.3252071 1.3506761 1.3775121 1.3942275 1.4799645 1.5132312 1.5252078 1.5708391 1.6714003 1.7002275 1.7202836 1.7485744 1.7574537 1.8111189 1.8394355 1.8602541 1.8789257 1.8980153 1.9295713 1.9954133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1092.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1564.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 706.118 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.35714 0.33333 264 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4895743 -3.4880035 -3.4868655 -3.4853054 -3.4808462 -3.4802467 -2.5398819 -2.5387230 -2.1098367 -2.1097739 -2.1091229 -2.1090915 -2.1087345 -2.1086810 -2.1086205 -2.1085838 -2.1071488 -2.1071347 -1.3739842 -1.3516991 -1.1449473 -1.1448521 -1.1425659 -1.1421248 -1.1299836 -1.1166479 -0.3741422 -0.3311310 -0.0305525 -0.0134413 0.0006086 0.0009834 0.0164377 0.0470820 0.1144077 0.1287115 0.1991742 0.2115801 0.2135297 0.2486404 0.2826144 0.3294217 0.3528626 0.3574248 0.3604001 0.3622171 0.4907943 0.5031898 0.5289496 0.5692852 0.7010930 0.7370668 0.7578904 0.7683146 0.7781868 0.8007116 0.8110544 0.8261471 0.8371911 0.8538359 0.8687475 0.9548295 0.9804661 0.9963237 1.0254178 1.0705951 1.1386391 1.1504051 1.1712771 1.2446225 1.2726548 1.3274060 1.3609143 1.3802240 1.3942643 1.4650920 1.4880991 1.5038792 1.5600193 1.6712370 1.7048600 1.7264464 1.7581359 1.7748284 1.8094795 1.8366387 1.8621516 1.8924401 1.9026979 1.9432725 1.9808281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1128.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1650.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 593.716 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.35714 0.41667 265 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4895737 -3.4880028 -3.4868651 -3.4853052 -3.4808458 -3.4802460 -2.5398816 -2.5387224 -2.1098341 -2.1097758 -2.1091160 -2.1090804 -2.1087185 -2.1086639 -2.1086129 -2.1085694 -2.1071425 -2.1071332 -1.3739849 -1.3516983 -1.1449344 -1.1448522 -1.1425646 -1.1421199 -1.1299858 -1.1166474 -0.3741662 -0.3310717 -0.0307501 -0.0130800 0.0008715 0.0011038 0.0161098 0.0469992 0.1138239 0.1274558 0.2008111 0.2116300 0.2136626 0.2486442 0.2825951 0.3294339 0.3527019 0.3574134 0.3604168 0.3619218 0.4926109 0.5035246 0.5295543 0.5700330 0.7003291 0.7375352 0.7570487 0.7675866 0.7768893 0.7997357 0.8118786 0.8203920 0.8387501 0.8527823 0.8686532 0.9599319 0.9814541 0.9857517 1.0251472 1.0721096 1.1459973 1.1531034 1.1683943 1.2608109 1.2747570 1.3276095 1.3712604 1.3904566 1.4024419 1.4437572 1.4548233 1.4945085 1.5576330 1.6700743 1.7104214 1.7251641 1.7712052 1.7898669 1.8009863 1.8296701 1.8674752 1.8992430 1.9095906 1.9505267 1.9706014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 609.892 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.35714 0.50000 266 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895742 -3.4880033 -3.4868656 -3.4853053 -3.4808456 -3.4802462 -2.5398821 -2.5387226 -2.1098361 -2.1097868 -2.1091229 -2.1090851 -2.1087334 -2.1086685 -2.1086136 -2.1085776 -2.1071377 -2.1071317 -1.3739846 -1.3517000 -1.1449327 -1.1448547 -1.1425665 -1.1421219 -1.1299894 -1.1166509 -0.3741753 -0.3310501 -0.0308229 -0.0129468 0.0009641 0.0011496 0.0159842 0.0469664 0.1136122 0.1270089 0.2013953 0.2116599 0.2136888 0.2486443 0.2825849 0.3294362 0.3526449 0.3574046 0.3604211 0.3618072 0.4933096 0.5036398 0.5297369 0.5703219 0.7000212 0.7377849 0.7566680 0.7672709 0.7761123 0.7997615 0.8124701 0.8178990 0.8393557 0.8523345 0.8686225 0.9617155 0.9813978 0.9823685 1.0251308 1.0725652 1.1464116 1.1590116 1.1645365 1.2705421 1.2713855 1.3277637 1.3717931 1.4102963 1.4139639 1.4249528 1.4316048 1.4917250 1.5574341 1.6695004 1.7142894 1.7221805 1.7817762 1.7912991 1.7974085 1.8254000 1.8695656 1.9011624 1.9133386 1.9521954 1.9663486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1679.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 603.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.39286 0.00000 267 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4892921 -3.4876473 -3.4872287 -3.4855931 -3.4807723 -3.4803168 -2.5396757 -2.5387944 -2.1098379 -2.1097872 -2.1091370 -2.1091148 -2.1087200 -2.1087050 -2.1086093 -2.1085869 -2.1071278 -2.1071208 -1.3720595 -1.3551914 -1.1448383 -1.1444938 -1.1427625 -1.1424677 -1.1279071 -1.1176653 -0.3659572 -0.3328347 -0.0260746 -0.0120493 -0.0030726 0.0062651 0.0122207 0.0420349 0.1122320 0.1252741 0.1995637 0.2147037 0.2157938 0.2436182 0.2901972 0.3254304 0.3499874 0.3516212 0.3552220 0.3594595 0.4842116 0.5024713 0.5277733 0.5616733 0.7065121 0.7353548 0.7592098 0.7632663 0.7799467 0.8084065 0.8187315 0.8227499 0.8496252 0.8591775 0.9087134 0.9140366 0.9774404 1.0272371 1.0393520 1.0580267 1.1066481 1.1477414 1.1714178 1.1756931 1.2727817 1.3441067 1.3460179 1.3865366 1.4344267 1.4850703 1.5304610 1.6058500 1.6229412 1.6495119 1.6516948 1.6983596 1.7356346 1.7625791 1.7791893 1.7813841 1.8132033 1.8626100 1.8874026 1.9420021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1131.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1697.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 620.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.39286 0.08333 268 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892916 -3.4876472 -3.4872282 -3.4855927 -3.4807721 -3.4803165 -2.5396756 -2.5387943 -2.1098318 -2.1097829 -2.1091273 -2.1091075 -2.1087117 -2.1087004 -2.1085957 -2.1085723 -2.1071274 -2.1071203 -1.3720591 -1.3551916 -1.1448341 -1.1444935 -1.1427592 -1.1424655 -1.1279060 -1.1176646 -0.3659589 -0.3328235 -0.0261549 -0.0118877 -0.0029468 0.0062832 0.0121213 0.0419946 0.1120078 0.1248117 0.2001078 0.2147162 0.2158761 0.2436260 0.2901932 0.3254407 0.3498992 0.3516254 0.3552220 0.3593444 0.4847210 0.5027114 0.5281021 0.5618618 0.7063261 0.7354653 0.7590295 0.7635488 0.7796574 0.8083839 0.8174763 0.8236339 0.8488515 0.8578142 0.8965342 0.9283224 0.9762107 1.0256147 1.0365035 1.0560186 1.1111589 1.1513251 1.1702890 1.1812190 1.2746081 1.3434486 1.3470454 1.3856348 1.4339901 1.4829132 1.5289337 1.5851911 1.6141410 1.6499155 1.6717839 1.7001892 1.7338478 1.7685797 1.7760335 1.7913675 1.8151072 1.8665525 1.8849049 1.9411107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 635.305 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.39286 0.16667 269 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892915 -3.4876475 -3.4872281 -3.4855930 -3.4807720 -3.4803171 -2.5396757 -2.5387944 -2.1098306 -2.1097818 -2.1091284 -2.1091082 -2.1087194 -2.1086984 -2.1086055 -2.1085878 -2.1071297 -2.1071220 -1.3720590 -1.3551920 -1.1448265 -1.1444954 -1.1427608 -1.1424661 -1.1279114 -1.1176686 -0.3659643 -0.3327936 -0.0263751 -0.0114355 -0.0026058 0.0063336 0.0118288 0.0418775 0.1113942 0.1235832 0.2015669 0.2147481 0.2160909 0.2436376 0.2901702 0.3254621 0.3496501 0.3516165 0.3552144 0.3590130 0.4861469 0.5033467 0.5289756 0.5623719 0.7058456 0.7358086 0.7585644 0.7641564 0.7787737 0.8076190 0.8147620 0.8254561 0.8452823 0.8547683 0.8868795 0.9442160 0.9731939 1.0214634 1.0263624 1.0567376 1.1213187 1.1564031 1.1704766 1.1952439 1.2799929 1.3427809 1.3492460 1.3836373 1.4326918 1.4767282 1.5222341 1.5539552 1.5909726 1.6619576 1.6868959 1.7069445 1.7376702 1.7756129 1.7790020 1.8022470 1.8291928 1.8696487 1.8848402 1.9397388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1036.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1753.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 628.780 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.39286 0.25000 270 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892910 -3.4876470 -3.4872284 -3.4855930 -3.4807721 -3.4803169 -2.5396757 -2.5387939 -2.1098216 -2.1097769 -2.1091281 -2.1091082 -2.1087283 -2.1086958 -2.1086118 -2.1085832 -2.1071311 -2.1071257 -1.3720581 -1.3551918 -1.1448169 -1.1444945 -1.1427587 -1.1424656 -1.1279170 -1.1176706 -0.3659717 -0.3327526 -0.0266680 -0.0107953 -0.0021466 0.0064246 0.0113867 0.0417166 0.1105618 0.1219792 0.2034963 0.2148211 0.2163510 0.2436553 0.2901418 0.3254945 0.3493262 0.3516046 0.3552102 0.3585510 0.4881942 0.5041622 0.5301438 0.5631187 0.7052149 0.7364958 0.7580571 0.7647765 0.7775006 0.8047994 0.8128584 0.8270656 0.8386744 0.8527272 0.8821940 0.9565990 0.9707284 1.0097875 1.0207678 1.0606276 1.1335351 1.1582140 1.1719538 1.2147726 1.2879025 1.3438828 1.3527567 1.3825571 1.4306437 1.4674318 1.5061857 1.5208245 1.5767587 1.6639141 1.6976562 1.7155491 1.7490026 1.7783820 1.7874890 1.8109668 1.8539637 1.8631503 1.8947034 1.9425490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1131.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1656.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 616.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.39286 0.33333 271 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892906 -3.4876458 -3.4872288 -3.4855926 -3.4807730 -3.4803166 -2.5396757 -2.5387937 -2.1098232 -2.1097796 -2.1091207 -2.1091052 -2.1087252 -2.1086813 -2.1086037 -2.1085832 -2.1071484 -2.1071379 -1.3720579 -1.3551916 -1.1448043 -1.1444965 -1.1427593 -1.1424677 -1.1279230 -1.1176742 -0.3659793 -0.3327113 -0.0269518 -0.0101270 -0.0016945 0.0065497 0.0108801 0.0415536 0.1097371 0.1204514 0.2053511 0.2149678 0.2165289 0.2436722 0.2901124 0.3255307 0.3490124 0.3515907 0.3552122 0.3580679 0.4903622 0.5049241 0.5312554 0.5639383 0.7045896 0.7374177 0.7576242 0.7651956 0.7758050 0.8006308 0.8126725 0.8252369 0.8348666 0.8515803 0.8802992 0.9606667 0.9735642 0.9971557 1.0193386 1.0646690 1.1453610 1.1579992 1.1727860 1.2343807 1.2938205 1.3492218 1.3597132 1.3847259 1.4282356 1.4557063 1.4798999 1.4915472 1.5726454 1.6617779 1.7051801 1.7223992 1.7590722 1.7824857 1.7947740 1.8211293 1.8544864 1.8789533 1.9036962 1.9538378 1.9827635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1633.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 622.339 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.39286 0.41667 272 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4892908 -3.4876462 -3.4872290 -3.4855924 -3.4807733 -3.4803168 -2.5396761 -2.5387936 -2.1098083 -2.1097847 -2.1091300 -2.1091007 -2.1087383 -2.1086935 -2.1086182 -2.1085799 -2.1071428 -2.1071345 -1.3720586 -1.3551926 -1.1448000 -1.1444961 -1.1427593 -1.1424674 -1.1279262 -1.1176815 -0.3659851 -0.3326810 -0.0271533 -0.0096136 -0.0013667 0.0066736 0.0104499 0.0414327 0.1091355 0.1193762 0.2066643 0.2151752 0.2165551 0.2436827 0.2900902 0.3255543 0.3487876 0.3515794 0.3552183 0.3577030 0.4920273 0.5054429 0.5320183 0.5645927 0.7042015 0.7383309 0.7573012 0.7653595 0.7739619 0.7976125 0.8136750 0.8201955 0.8352507 0.8509144 0.8795425 0.9599831 0.9786295 0.9880465 1.0194130 1.0674023 1.1549659 1.1575422 1.1715775 1.2499305 1.2935997 1.3548944 1.3758462 1.3916497 1.4269706 1.4402285 1.4478296 1.4751200 1.5726184 1.6597852 1.7085746 1.7290282 1.7600790 1.7907668 1.7986203 1.8299015 1.8486039 1.8940900 1.9110842 1.9675318 1.9707889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1771.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 561.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.39286 0.50000 273 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4892908 -3.4876464 -3.4872293 -3.4855926 -3.4807734 -3.4803165 -2.5396761 -2.5387936 -2.1098100 -2.1097885 -2.1091334 -2.1091074 -2.1087413 -2.1086945 -2.1086152 -2.1085886 -2.1071379 -2.1071326 -1.3720583 -1.3551929 -1.1447970 -1.1444977 -1.1427611 -1.1424698 -1.1279285 -1.1176804 -0.3659871 -0.3326699 -0.0272264 -0.0094210 -0.0012483 0.0067301 0.0102778 0.0413856 0.1089167 0.1189909 0.2071320 0.2152958 0.2165199 0.2436876 0.2900790 0.3255623 0.3487050 0.3515749 0.3552216 0.3575700 0.4926560 0.5056267 0.5322842 0.5648407 0.7040625 0.7387141 0.7572046 0.7654022 0.7731037 0.7966353 0.8157013 0.8164962 0.8356556 0.8506641 0.8793433 0.9595588 0.9819428 0.9832955 1.0196832 1.0683635 1.1565095 1.1606231 1.1696616 1.2565416 1.2917340 1.3568535 1.3871720 1.4066434 1.4168503 1.4296638 1.4329247 1.4700982 1.5729404 1.6590323 1.7093397 1.7325608 1.7582696 1.7949733 1.8002930 1.8333183 1.8456996 1.8996118 1.9139584 1.9643506 1.9755558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1769.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 585.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.00000 274 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889840 -3.4875935 -3.4872870 -3.4859020 -3.4806968 -3.4803897 -2.5394806 -2.5388873 -2.1098101 -2.1097730 -2.1091307 -2.1091185 -2.1087214 -2.1086893 -2.1085987 -2.1085786 -2.1071161 -2.1071150 -1.3698675 -1.3585521 -1.1445707 -1.1441482 -1.1429816 -1.1428809 -1.1258738 -1.1189257 -0.3581879 -0.3355297 -0.0220939 -0.0090790 -0.0061417 0.0070442 0.0121086 0.0362865 0.1092066 0.1177534 0.2065760 0.2167288 0.2196778 0.2386520 0.2977045 0.3213148 0.3465896 0.3467001 0.3516415 0.3559214 0.4857099 0.5003656 0.5322860 0.5560556 0.7107635 0.7320118 0.7570425 0.7592124 0.7837070 0.8056740 0.8210502 0.8240976 0.8466789 0.8566000 0.9180924 0.9359371 0.9646767 1.0250655 1.0359718 1.0405609 1.1136808 1.1384614 1.1732676 1.1795046 1.2844882 1.3346093 1.3899099 1.4021046 1.4502826 1.4964152 1.5374887 1.5914794 1.6272147 1.6354399 1.6423837 1.6960597 1.7075571 1.7504539 1.7582378 1.7625950 1.8132342 1.8616738 1.8951358 1.9641288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1195.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 601.741 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.42857 0.08333 275 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889846 -3.4875935 -3.4872871 -3.4859025 -3.4806973 -3.4803902 -2.5394809 -2.5388875 -2.1098114 -2.1097747 -2.1091375 -2.1091206 -2.1087259 -2.1087054 -2.1085981 -2.1085875 -2.1071287 -2.1071162 -1.3698682 -1.3585535 -1.1445701 -1.1441496 -1.1429845 -1.1428811 -1.1258776 -1.1189297 -0.3581856 -0.3355243 -0.0221721 -0.0089340 -0.0060060 0.0069650 0.0121240 0.0362404 0.1089730 0.1173762 0.2069834 0.2168297 0.2197007 0.2386589 0.2976938 0.3213236 0.3465093 0.3467031 0.3515968 0.3557870 0.4862047 0.5006814 0.5325411 0.5562354 0.7107041 0.7322830 0.7570210 0.7594401 0.7830469 0.8052275 0.8209216 0.8238674 0.8460539 0.8550347 0.9108169 0.9448716 0.9635380 1.0239981 1.0321317 1.0402670 1.1177208 1.1426277 1.1729360 1.1833790 1.2862714 1.3344882 1.3896969 1.4012234 1.4494800 1.4938827 1.5349121 1.5768698 1.6136267 1.6374733 1.6589175 1.6925010 1.7125597 1.7509560 1.7598369 1.7756906 1.8159612 1.8647929 1.8914926 1.9607136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1187.432 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1650.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 589.835 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.16667 276 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889845 -3.4875934 -3.4872865 -3.4859024 -3.4806966 -3.4803902 -2.5394807 -2.5388873 -2.1098097 -2.1097680 -2.1091289 -2.1091151 -2.1087220 -2.1087032 -2.1085969 -2.1085886 -2.1071228 -2.1071138 -1.3698680 -1.3585532 -1.1445617 -1.1441489 -1.1429810 -1.1428778 -1.1258821 -1.1189320 -0.3581796 -0.3355090 -0.0223784 -0.0085083 -0.0056502 0.0067396 0.0121718 0.0361178 0.1083412 0.1163658 0.2080838 0.2171071 0.2197652 0.2386852 0.2976769 0.3213569 0.3463181 0.3466990 0.3514846 0.3554260 0.4875824 0.5015313 0.5332579 0.5567544 0.7106309 0.7331727 0.7570545 0.7601133 0.7811924 0.8036938 0.8191466 0.8246768 0.8437274 0.8515581 0.9020497 0.9559268 0.9631421 1.0200701 1.0217893 1.0435965 1.1272678 1.1509975 1.1737195 1.1934969 1.2919216 1.3347632 1.3884671 1.3998909 1.4470560 1.4867983 1.5256480 1.5480703 1.5969143 1.6423494 1.6744737 1.6897874 1.7219610 1.7600652 1.7635213 1.8021736 1.8245900 1.8712258 1.8848020 1.9532372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1131.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1697.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 616.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.42857 0.25000 277 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889835 -3.4875939 -3.4872865 -3.4859027 -3.4806967 -3.4803901 -2.5394810 -2.5388866 -2.1098017 -2.1097743 -2.1091316 -2.1091143 -2.1087320 -2.1086940 -2.1086088 -2.1085829 -2.1071270 -2.1071240 -1.3698672 -1.3585538 -1.1445506 -1.1441489 -1.1429823 -1.1428738 -1.1258883 -1.1189384 -0.3581719 -0.3354880 -0.0226512 -0.0078616 -0.0052109 0.0064106 0.0122336 0.0359447 0.1074817 0.1150253 0.2095416 0.2175014 0.2198347 0.2387195 0.2976498 0.3214004 0.3460522 0.3466823 0.3513518 0.3549279 0.4895074 0.5026494 0.5342459 0.5574838 0.7106512 0.7345598 0.7570573 0.7611447 0.7784413 0.8007030 0.8163808 0.8255995 0.8389502 0.8492603 0.8966706 0.9545627 0.9723149 1.0079334 1.0182418 1.0492587 1.1385083 1.1573905 1.1758794 1.2081635 1.3007360 1.3375380 1.3861386 1.4002495 1.4428009 1.4758992 1.5087566 1.5156281 1.5889697 1.6428587 1.6765085 1.6990384 1.7313955 1.7643495 1.7786364 1.8273383 1.8406748 1.8691288 1.8905645 1.9483594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1203.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 582.700 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.33333 278 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889833 -3.4875944 -3.4872863 -3.4859029 -3.4806980 -3.4803904 -2.5394812 -2.5388870 -2.1098048 -2.1097748 -2.1091314 -2.1091168 -2.1087417 -2.1087063 -2.1086084 -2.1085883 -2.1071460 -2.1071390 -1.3698673 -1.3585541 -1.1445441 -1.1441511 -1.1429834 -1.1428768 -1.1258974 -1.1189464 -0.3581641 -0.3354674 -0.0229186 -0.0071205 -0.0048433 0.0060517 0.0122940 0.0357650 0.1066276 0.1137278 0.2109327 0.2179736 0.2198397 0.2387559 0.2976242 0.3214422 0.3457775 0.3466623 0.3512377 0.3544120 0.4914954 0.5037218 0.5352313 0.5582590 0.7108264 0.7362213 0.7570154 0.7625804 0.7749475 0.7965715 0.8145390 0.8237912 0.8357438 0.8482387 0.8938487 0.9513366 0.9794973 0.9971087 1.0178953 1.0548903 1.1486002 1.1603882 1.1782039 1.2236122 1.3081287 1.3479649 1.3858262 1.4020742 1.4365329 1.4608278 1.4794139 1.4952515 1.5873046 1.6421337 1.6732764 1.7117284 1.7380618 1.7701697 1.7895579 1.8419105 1.8556814 1.8761064 1.9019141 1.9529014 1.9940533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1644.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 614.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.906 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.41667 279 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4889836 -3.4875946 -3.4872863 -3.4859028 -3.4806983 -3.4803903 -2.5394811 -2.5388870 -2.1097997 -2.1097770 -2.1091336 -2.1091211 -2.1087388 -2.1087123 -2.1086148 -2.1085934 -2.1071434 -2.1071376 -1.3698680 -1.3585537 -1.1445373 -1.1441526 -1.1429838 -1.1428735 -1.1259018 -1.1189511 -0.3581582 -0.3354520 -0.0231073 -0.0064806 -0.0046434 0.0057656 0.0123362 0.0356311 0.1060040 0.1128045 0.2118984 0.2184777 0.2197055 0.2387842 0.2976023 0.3214735 0.3455714 0.3466494 0.3511702 0.3540345 0.4929907 0.5044764 0.5359461 0.5588567 0.7111611 0.7376743 0.7570085 0.7645768 0.7710618 0.7928967 0.8143595 0.8197814 0.8355154 0.8477901 0.8925933 0.9491421 0.9829002 0.9896035 1.0196513 1.0588673 1.1559321 1.1612556 1.1794942 1.2354014 1.3100528 1.3688030 1.3905374 1.4040693 1.4257240 1.4420023 1.4528175 1.4858044 1.5877936 1.6416020 1.6706336 1.7213542 1.7422670 1.7723529 1.7959555 1.8430869 1.8689253 1.8913424 1.9110768 1.9651859 1.9776039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1151.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1684.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 605.971 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.50000 280 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889838 -3.4875945 -3.4872862 -3.4859025 -3.4806980 -3.4803903 -2.5394809 -2.5388871 -2.1098107 -2.1097754 -2.1091330 -2.1091281 -2.1087339 -2.1087095 -2.1086144 -2.1086023 -2.1071451 -2.1071336 -1.3698672 -1.3585539 -1.1445328 -1.1441575 -1.1429831 -1.1428732 -1.1259061 -1.1189512 -0.3581559 -0.3354463 -0.0231761 -0.0062136 -0.0045975 0.0056552 0.0123520 0.0355809 0.1057768 0.1124715 0.2122346 0.2187780 0.2195501 0.2387968 0.2975953 0.3214858 0.3454957 0.3466431 0.3511517 0.3538969 0.4935487 0.5047477 0.5362077 0.5590844 0.7113152 0.7382497 0.7570192 0.7671381 0.7677069 0.7914513 0.8152221 0.8172460 0.8356809 0.8476367 0.8922293 0.9483785 0.9847683 0.9859178 1.0207081 1.0603021 1.1587502 1.1613588 1.1797345 1.2399072 1.3098203 1.3865729 1.3987414 1.4046400 1.4079669 1.4309420 1.4450732 1.4829352 1.5881547 1.6414844 1.6696489 1.7250329 1.7441193 1.7714502 1.7989293 1.8418321 1.8763586 1.8967124 1.9145324 1.9677058 1.9766302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1639.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 570.889 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.46429 0.00000 281 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4886566 -3.4879568 -3.4869271 -3.4862305 -3.4806200 -3.4804661 -2.5393016 -2.5390033 -2.1097984 -2.1097636 -2.1091256 -2.1091253 -2.1087227 -2.1087099 -2.1085905 -2.1085778 -2.1071178 -2.1071125 -1.3674114 -1.3617339 -1.1442115 -1.1438208 -1.1433310 -1.1432262 -1.1239249 -1.1204132 -0.3510199 -0.3395083 -0.0179050 -0.0097222 -0.0057849 0.0022462 0.0181062 0.0302946 0.1081185 0.1123443 0.2121068 0.2171959 0.2240673 0.2337279 0.3048798 0.3167533 0.3433239 0.3435129 0.3504483 0.3530200 0.4886242 0.4966312 0.5379520 0.5501343 0.7161290 0.7274809 0.7556190 0.7566042 0.7883270 0.7999180 0.8231313 0.8268344 0.8458891 0.8526632 0.9283041 0.9495952 0.9625920 1.0096705 1.0328980 1.0336797 1.1193116 1.1308285 1.1760648 1.1802014 1.2969582 1.3229830 1.4082614 1.4382662 1.4512197 1.5302862 1.5397234 1.5760596 1.6139417 1.6318662 1.6357693 1.6696771 1.6933384 1.7253445 1.7463682 1.7526203 1.8384466 1.8585467 1.9128909 1.9598503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1650.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 597.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.46429 0.08333 282 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4886564 -3.4879565 -3.4869275 -3.4862308 -3.4806206 -3.4804657 -2.5393016 -2.5390032 -2.1097968 -2.1097751 -2.1091307 -2.1091255 -2.1087203 -2.1086993 -2.1085955 -2.1085932 -2.1071253 -2.1071193 -1.3674113 -1.3617331 -1.1442117 -1.1438222 -1.1433294 -1.1432317 -1.1239244 -1.1204142 -0.3510161 -0.3395044 -0.0179607 -0.0097006 -0.0056021 0.0022489 0.0180995 0.0302565 0.1078710 0.1120274 0.2124059 0.2173556 0.2240820 0.2337389 0.3048739 0.3167581 0.3433179 0.3434818 0.3503557 0.3528905 0.4890824 0.4970009 0.5381736 0.5503217 0.7162565 0.7278188 0.7557132 0.7567848 0.7875084 0.7992240 0.8233308 0.8264619 0.8451155 0.8511987 0.9240685 0.9487933 0.9672661 1.0108065 1.0294290 1.0322759 1.1231682 1.1348629 1.1767545 1.1830094 1.2984311 1.3234017 1.4065208 1.4359868 1.4518485 1.5258094 1.5386408 1.5664945 1.6127693 1.6203399 1.6448826 1.6642367 1.7028462 1.7272613 1.7517555 1.7642266 1.8408674 1.8610472 1.9086013 1.9550538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 605.753 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.46429 0.16667 283 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4886565 -3.4879565 -3.4869275 -3.4862312 -3.4806201 -3.4804661 -2.5393021 -2.5390028 -2.1097919 -2.1097830 -2.1091384 -2.1091240 -2.1087327 -2.1087086 -2.1086017 -2.1085884 -2.1071306 -2.1071258 -1.3674108 -1.3617341 -1.1442049 -1.1438203 -1.1433279 -1.1432361 -1.1239318 -1.1204199 -0.3510060 -0.3394938 -0.0181105 -0.0096160 -0.0051188 0.0022487 0.0180868 0.0301522 0.1071958 0.1111724 0.2132090 0.2177877 0.2241251 0.2337782 0.3048587 0.3167799 0.3432903 0.3434059 0.3501071 0.3525333 0.4903480 0.4980056 0.5387828 0.5508429 0.7166920 0.7288594 0.7560123 0.7572714 0.7852687 0.7972553 0.8227265 0.8258502 0.8429825 0.8479141 0.9170279 0.9453228 0.9769369 1.0101583 1.0229861 1.0318788 1.1323105 1.1438354 1.1794768 1.1904505 1.3032009 1.3252515 1.4017858 1.4302955 1.4529621 1.5125365 1.5347471 1.5441366 1.6028872 1.6162409 1.6453470 1.6664399 1.7155841 1.7338467 1.7685007 1.7902003 1.8480561 1.8677655 1.8990631 1.9446781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1723.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 578.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.46429 0.25000 284 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4886563 -3.4879561 -3.4869279 -3.4862310 -3.4806191 -3.4804654 -2.5393019 -2.5390026 -2.1097914 -2.1097811 -2.1091317 -2.1091175 -2.1087255 -2.1087044 -2.1085948 -2.1085795 -2.1071176 -2.1071132 -1.3674100 -1.3617338 -1.1441930 -1.1438204 -1.1433174 -1.1432326 -1.1239371 -1.1204251 -0.3509916 -0.3394795 -0.0183112 -0.0094513 -0.0044931 0.0022457 0.0180712 0.0300056 0.1062811 0.1100279 0.2142678 0.2183789 0.2241890 0.2338397 0.3048474 0.3168106 0.3432253 0.3433250 0.3497909 0.3520462 0.4921030 0.4993638 0.5396352 0.5515857 0.7175220 0.7306141 0.7563373 0.7581887 0.7819370 0.7940610 0.8201735 0.8250916 0.8398227 0.8455854 0.9116275 0.9411262 0.9845497 1.0033225 1.0201184 1.0367553 1.1426085 1.1524241 1.1837916 1.2010819 1.3116632 1.3303328 1.3956916 1.4228773 1.4537569 1.4921691 1.5115606 1.5339883 1.5930568 1.6166729 1.6403165 1.6749928 1.7261287 1.7439175 1.7889502 1.8181270 1.8602974 1.8755847 1.8938024 1.9370090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1203.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1595.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 630.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.46429 0.33333 285 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4886558 -3.4879571 -3.4869276 -3.4862314 -3.4806209 -3.4804663 -2.5393019 -2.5390030 -2.1098010 -2.1097745 -2.1091343 -2.1091289 -2.1087331 -2.1087200 -2.1086007 -2.1085941 -2.1071465 -2.1071427 -1.3674110 -1.3617340 -1.1441888 -1.1438266 -1.1433184 -1.1432327 -1.1239490 -1.1204342 -0.3509775 -0.3394654 -0.0185107 -0.0092560 -0.0038998 0.0022326 0.0180563 0.0298512 0.1053712 0.1089063 0.2152651 0.2189830 0.2242522 0.2339086 0.3048277 0.3168341 0.3431068 0.3432751 0.3494839 0.3515505 0.4938770 0.5006928 0.5404936 0.5523457 0.7186398 0.7326936 0.7565968 0.7594223 0.7777809 0.7899931 0.8172587 0.8222868 0.8379743 0.8446057 0.9083193 0.9376718 0.9867937 0.9953424 1.0223315 1.0432145 1.1511707 1.1580571 1.1881526 1.2120333 1.3212594 1.3418198 1.3912497 1.4149850 1.4526216 1.4685552 1.4821029 1.5299432 1.5876850 1.6171277 1.6366418 1.6819480 1.7357341 1.7542346 1.8022190 1.8343026 1.8790047 1.8833351 1.9010957 1.9393379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 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) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1155.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1690.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 628.711 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.46429 0.41667 286 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4886558 -3.4879575 -3.4869277 -3.4862318 -3.4806214 -3.4804661 -2.5393020 -2.5390032 -2.1097996 -2.1097844 -2.1091399 -2.1091301 -2.1087433 -2.1087212 -2.1086091 -2.1085939 -2.1071482 -2.1071451 -1.3674115 -1.3617339 -1.1441823 -1.1438275 -1.1433154 -1.1432361 -1.1239552 -1.1204409 -0.3509671 -0.3394551 -0.0186528 -0.0090909 -0.0034729 0.0022158 0.0180455 0.0297336 0.1047097 0.1081002 0.2159461 0.2194514 0.2242949 0.2339624 0.3048138 0.3168546 0.3430057 0.3432481 0.3492760 0.3511910 0.4951920 0.5016487 0.5411344 0.5529248 0.7197844 0.7345924 0.7567811 0.7609612 0.7736789 0.7862607 0.8156353 0.8189017 0.8377272 0.8443248 0.9066095 0.9355408 0.9862214 0.9896095 1.0262541 1.0480821 1.1567693 1.1608153 1.1912175 1.2200803 1.3278441 1.3601745 1.3918969 1.4072176 1.4412277 1.4482154 1.4648949 1.5270947 1.5854629 1.6169403 1.6351441 1.6861079 1.7443653 1.7605095 1.8069272 1.8365867 1.8949589 1.8988548 1.9124161 1.9519919 1.9874764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1279.272 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 687.370 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.46429 0.50000 287 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4886563 -3.4879575 -3.4869270 -3.4862319 -3.4806212 -3.4804659 -2.5393018 -2.5390031 -2.1097979 -2.1097845 -2.1091334 -2.1091273 -2.1087400 -2.1087130 -2.1086078 -2.1086012 -2.1071457 -2.1071338 -1.3674115 -1.3617338 -1.1441783 -1.1438268 -1.1433110 -1.1432361 -1.1239558 -1.1204420 -0.3509632 -0.3394511 -0.0187040 -0.0090271 -0.0033172 0.0022101 0.0180433 0.0296903 0.1044683 0.1078082 0.2161804 0.2196327 0.2243090 0.2339847 0.3048090 0.3168645 0.3429652 0.3432399 0.3492049 0.3510631 0.4956794 0.5019957 0.5413713 0.5531493 0.7203126 0.7353778 0.7568746 0.7619265 0.7716592 0.7847133 0.8153892 0.8172945 0.8378566 0.8442630 0.9061059 0.9348334 0.9859897 0.9873173 1.0279943 1.0498874 1.1587341 1.1615644 1.1922906 1.2230072 1.3300094 1.3733015 1.3948411 1.4009528 1.4311826 1.4376940 1.4626278 1.5260571 1.5849107 1.6167504 1.6348406 1.6875066 1.7484679 1.7617593 1.8079990 1.8359423 1.9012956 1.9066420 1.9184703 1.9612730 1.9775361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 850.070 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 508.088 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.50000 0.00000 288 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4883126 -3.4883126 -3.4865735 -3.4865735 -3.4805423 -3.4805423 -2.5391415 -2.5391415 -2.1097819 -2.1097819 -2.1091272 -2.1091272 -2.1086994 -2.1086994 -2.1085711 -2.1085711 -2.1071038 -2.1071038 -1.3646946 -1.3646946 -1.1437868 -1.1437868 -1.1435068 -1.1435068 -1.1220859 -1.1220859 -0.3447196 -0.3447196 -0.0137050 -0.0137050 -0.0020361 -0.0020361 0.0241968 0.0241968 0.1091386 0.1091386 0.2156916 0.2156916 0.2288333 0.2288333 0.3113218 0.3113218 0.3421783 0.3421783 0.3510895 0.3510895 0.4924552 0.4924552 0.5440313 0.5440313 0.7219748 0.7219748 0.7554547 0.7554547 0.7938433 0.7938433 0.8259038 0.8259038 0.8484724 0.8484724 0.9392307 0.9392307 0.9859883 0.9859883 1.0325656 1.0325656 1.1247615 1.1247615 1.1787212 1.1787212 1.3101296 1.3101296 1.4228947 1.4228947 1.5042638 1.5042638 1.5587027 1.5587027 1.6293594 1.6293594 1.6331623 1.6331623 1.7033566 1.7033566 1.7487655 1.7487655 1.8520405 1.8520405 1.9380586 1.9380586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 861.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1430.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.50000 0.08333 289 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4883125 -3.4883125 -3.4865739 -3.4865739 -3.4805426 -3.4805426 -2.5391416 -2.5391416 -2.1097803 -2.1097803 -2.1091275 -2.1091275 -2.1087107 -2.1087107 -2.1085913 -2.1085913 -2.1071095 -2.1071095 -1.3646938 -1.3646938 -1.1437897 -1.1437897 -1.1435064 -1.1435064 -1.1220905 -1.1220905 -0.3447162 -0.3447162 -0.0137202 -0.0137202 -0.0019425 -0.0019425 0.0241721 0.0241721 0.1088638 0.1088638 0.2159107 0.2159107 0.2288482 0.2288482 0.3113221 0.3113221 0.3421645 0.3421645 0.3509675 0.3509675 0.4928715 0.4928715 0.5442320 0.5442320 0.7222661 0.7222661 0.7555671 0.7555671 0.7930127 0.7930127 0.8258678 0.8258678 0.8473125 0.8473125 0.9367107 0.9367107 0.9890483 0.9890483 1.0300306 1.0300306 1.1285728 1.1285728 1.1804922 1.1804922 1.3111118 1.3111118 1.4208844 1.4208844 1.5035250 1.5035250 1.5533111 1.5533111 1.6237589 1.6237589 1.6329451 1.6329451 1.7097356 1.7097356 1.7569709 1.7569709 1.8543117 1.8543117 1.9333734 1.9333734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 908.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 428.599 Mflops Seclr4(Backtransform (CPU)) : 0.070 248.914 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.07143 0.50000 0.16667 290 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4883123 -3.4883123 -3.4865744 -3.4865744 -3.4805428 -3.4805428 -2.5391419 -2.5391419 -2.1097917 -2.1097917 -2.1091310 -2.1091310 -2.1087156 -2.1087156 -2.1085938 -2.1085938 -2.1071295 -2.1071295 -1.3646949 -1.3646949 -1.1437860 -1.1437860 -1.1435100 -1.1435100 -1.1220985 -1.1220985 -0.3447056 -0.3447056 -0.0137599 -0.0137599 -0.0016830 -0.0016830 0.0241073 0.0241073 0.1081165 0.1081165 0.2164947 0.2164947 0.2288964 0.2288964 0.3113235 0.3113235 0.3421279 0.3421279 0.3506441 0.3506441 0.4940089 0.4940089 0.5447832 0.5447832 0.7230964 0.7230964 0.7559702 0.7559702 0.7907862 0.7907862 0.8252790 0.8252790 0.8446056 0.8446056 0.9314740 0.9314740 0.9945053 0.9945053 1.0257538 1.0257538 1.1375843 1.1375843 1.1855101 1.1855101 1.3145611 1.3145611 1.4153334 1.4153334 1.5000598 1.5000598 1.5397838 1.5397838 1.6095963 1.6095963 1.6377739 1.6377739 1.7210156 1.7210156 1.7785328 1.7785328 1.8609207 1.8609207 1.9231182 1.9231182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 835.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1440.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 380.780 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.50000 0.25000 291 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4883122 -3.4883122 -3.4865745 -3.4865745 -3.4805420 -3.4805420 -2.5391415 -2.5391415 -2.1097914 -2.1097914 -2.1091371 -2.1091371 -2.1087190 -2.1087190 -2.1085870 -2.1085870 -2.1071184 -2.1071184 -1.3646942 -1.3646942 -1.1437748 -1.1437748 -1.1435122 -1.1435122 -1.1221037 -1.1221037 -0.3446911 -0.3446911 -0.0138098 -0.0138098 -0.0013251 -0.0013251 0.0240167 0.0240167 0.1071097 0.1071097 0.2172712 0.2172712 0.2289772 0.2289772 0.3113253 0.3113253 0.3420797 0.3420797 0.3502116 0.3502116 0.4955678 0.4955678 0.5455533 0.5455533 0.7246066 0.7246066 0.7565487 0.7565487 0.7874115 0.7874115 0.8232706 0.8232706 0.8421480 0.8421480 0.9265826 0.9265826 0.9955718 0.9955718 1.0262914 1.0262914 1.1471393 1.1471393 1.1927112 1.1927112 1.3217243 1.3217243 1.4077215 1.4077215 1.4890033 1.4890033 1.5267944 1.5267944 1.5977701 1.5977701 1.6431708 1.6431708 1.7327920 1.7327920 1.8028939 1.8028939 1.8717946 1.8717946 1.9155134 1.9155134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 885.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 388.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.50000 0.33333 292 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4883123 -3.4883123 -3.4865749 -3.4865749 -3.4805435 -3.4805435 -2.5391420 -2.5391420 -2.1097926 -2.1097926 -2.1091388 -2.1091388 -2.1087276 -2.1087276 -2.1086004 -2.1086004 -2.1071453 -2.1071453 -1.3646951 -1.3646951 -1.1437741 -1.1437741 -1.1435140 -1.1435140 -1.1221148 -1.1221148 -0.3446768 -0.3446768 -0.0138604 -0.0138604 -0.0009684 -0.0009684 0.0239217 0.0239217 0.1061139 0.1061139 0.2180158 0.2180158 0.2290690 0.2290690 0.3113275 0.3113275 0.3420211 0.3420211 0.3497786 0.3497786 0.4971201 0.4971201 0.5463426 0.5463426 0.7264978 0.7264978 0.7572101 0.7572101 0.7832340 0.7832340 0.8200458 0.8200458 0.8410474 0.8410474 0.9230901 0.9230901 0.9919637 0.9919637 1.0315804 1.0315804 1.1543931 1.1543931 1.1999313 1.1999313 1.3330628 1.3330628 1.4003893 1.4003893 1.4677696 1.4677696 1.5212915 1.5212915 1.5897517 1.5897517 1.6476347 1.6476347 1.7438811 1.7438811 1.8180024 1.8180024 1.8872164 1.8872164 1.9182348 1.9182348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.680 340.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1391.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 482.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.07143 0.50000 0.41667 293 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4883128 -3.4883128 -3.4865747 -3.4865747 -3.4805437 -3.4805437 -2.5391420 -2.5391420 -2.1097916 -2.1097916 -2.1091340 -2.1091340 -2.1087384 -2.1087384 -2.1086034 -2.1086034 -2.1071479 -2.1071479 -1.3646953 -1.3646953 -1.1437696 -1.1437696 -1.1435127 -1.1435127 -1.1221214 -1.1221214 -0.3446663 -0.3446663 -0.0138950 -0.0138950 -0.0007044 -0.0007044 0.0238515 0.0238515 0.1053933 0.1053933 0.2185423 0.2185423 0.2291480 0.2291480 0.3113289 0.3113289 0.3419785 0.3419785 0.3494723 0.3494723 0.4982592 0.4982592 0.5469396 0.5469396 0.7282930 0.7282930 0.7578394 0.7578394 0.7794230 0.7794230 0.8173830 0.8173830 0.8408394 0.8408394 0.9211113 0.9211113 0.9883413 0.9883413 1.0366137 1.0366137 1.1586570 1.1586570 1.2050826 1.2050826 1.3458385 1.3458385 1.3964028 1.3964028 1.4450031 1.4450031 1.5199241 1.5199241 1.5851129 1.5851129 1.6506226 1.6506226 1.7522108 1.7522108 1.8219696 1.8219696 1.9017081 1.9017081 1.9320635 1.9320635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 524.515 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.550 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.50000 0.50000 294 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4883126 -3.4883126 -3.4865749 -3.4865749 -3.4805437 -3.4805437 -2.5391418 -2.5391418 -2.1097917 -2.1097917 -2.1091341 -2.1091341 -2.1087290 -2.1087290 -2.1086143 -2.1086143 -2.1071478 -2.1071478 -1.3646951 -1.3646951 -1.1437656 -1.1437656 -1.1435141 -1.1435141 -1.1221227 -1.1221227 -0.3446624 -0.3446624 -0.0139056 -0.0139056 -0.0006064 -0.0006064 0.0238249 0.0238249 0.1051311 0.1051311 0.2187289 0.2187289 0.2291786 0.2291786 0.3113282 0.3113282 0.3419622 0.3419622 0.3493624 0.3493624 0.4986744 0.4986744 0.5471588 0.5471588 0.7290755 0.7290755 0.7581453 0.7581453 0.7777777 0.7777777 0.8163922 0.8163922 0.8408504 0.8408504 0.9204993 0.9204993 0.9869482 0.9869482 1.0385648 1.0385648 1.1600190 1.1600190 1.2069146 1.2069146 1.3520344 1.3520344 1.3964790 1.3964790 1.4335916 1.4335916 1.5197115 1.5197115 1.5835738 1.5835738 1.6516705 1.6516705 1.7553205 1.7553205 1.8221250 1.8221250 1.9074366 1.9074366 1.9415966 1.9415966 1.9944508 1.9944508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 888.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1444.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 412.592 Mflops Seclr4(Backtransform (CPU)) : 0.060 293.709 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.10714 0.00000 295 MATRIX SIZE 885 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906922 -3.4898366 -3.4849922 -3.4841482 -3.4811861 -3.4799267 -2.5410733 -2.5386275 -2.1099138 -2.1098010 -2.1090712 -2.1090369 -2.1086512 -2.1086433 -2.1086088 -2.1085517 -2.1071710 -2.1071487 -1.3808834 -1.3315413 -1.1468156 -1.1426819 -1.1421438 -1.1413767 -1.1412645 -1.1154897 -0.4165982 -0.3380393 -0.0424924 -0.0285509 -0.0282268 0.0040234 0.0502281 0.0712277 0.1251844 0.1630599 0.1805798 0.2001068 0.2465233 0.2489580 0.2761502 0.3520291 0.3764152 0.3909656 0.3909857 0.3943339 0.4622871 0.5158372 0.5604704 0.5729723 0.7066483 0.7214387 0.7375211 0.7762196 0.7897345 0.7997502 0.8004106 0.8358624 0.8540113 0.8545805 0.8813366 0.8907278 0.9439743 0.9819760 1.0152658 1.0337398 1.0523658 1.1260351 1.2327071 1.2479787 1.2526848 1.2527115 1.3310594 1.4348359 1.4503387 1.4546974 1.4885834 1.5331174 1.5473398 1.6192333 1.6662738 1.6996005 1.7100403 1.7126263 1.7457308 1.7721316 1.8274214 1.8562456 1.8723006 1.9759520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 903.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1468.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 396.607 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.10714 0.08333 296 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906924 -3.4898373 -3.4849917 -3.4841486 -3.4811863 -3.4799274 -2.5410736 -2.5386279 -2.1099314 -2.1098102 -2.1090710 -2.1090349 -2.1086634 -2.1086584 -2.1086121 -2.1085601 -2.1071768 -2.1071534 -1.3808836 -1.3315440 -1.1468234 -1.1426826 -1.1421484 -1.1413844 -1.1412650 -1.1154871 -0.4166781 -0.3378680 -0.0425350 -0.0291221 -0.0282295 0.0040087 0.0503902 0.0712303 0.1259722 0.1623260 0.1809965 0.2000234 0.2465230 0.2491150 0.2761044 0.3520892 0.3769108 0.3909576 0.3910887 0.3943344 0.4623252 0.5141084 0.5596850 0.5745537 0.7077090 0.7226451 0.7376244 0.7756641 0.7873946 0.7984451 0.8024685 0.8324524 0.8543484 0.8555785 0.8817844 0.8907060 0.9447158 0.9771657 1.0214244 1.0329664 1.0514279 1.1249655 1.2296757 1.2361853 1.2532781 1.2737934 1.3324859 1.4348766 1.4515836 1.4559039 1.4872288 1.5339041 1.5441115 1.6113413 1.6589225 1.6966674 1.7094969 1.7207221 1.7441346 1.7766107 1.8226938 1.8506089 1.8800724 1.9693938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 855.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1474.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 391.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.10714 0.16667 297 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906924 -3.4898362 -3.4849912 -3.4841486 -3.4811863 -3.4799266 -2.5410732 -2.5386279 -2.1099312 -2.1098045 -2.1090639 -2.1090264 -2.1086617 -2.1086451 -2.1085887 -2.1085607 -2.1071692 -2.1071400 -1.3808836 -1.3315444 -1.1468291 -1.1426704 -1.1421480 -1.1413875 -1.1412649 -1.1154763 -0.4168946 -0.3374006 -0.0426648 -0.0306357 -0.0282270 0.0039791 0.0508149 0.0712439 0.1282193 0.1603195 0.1820488 0.1998179 0.2465218 0.2495446 0.2759817 0.3522623 0.3782859 0.3909535 0.3913752 0.3943481 0.4624286 0.5098084 0.5575875 0.5784086 0.7107158 0.7260261 0.7381022 0.7741369 0.7824342 0.7960390 0.8053276 0.8263646 0.8538879 0.8566430 0.8831306 0.8911905 0.9469078 0.9683722 1.0307945 1.0337184 1.0490468 1.1221978 1.2167278 1.2426243 1.2547841 1.2962790 1.3393089 1.4356226 1.4545966 1.4592518 1.4810426 1.5362369 1.5363987 1.5939926 1.6449478 1.6925113 1.7016012 1.7354063 1.7398656 1.7893439 1.8106846 1.8426203 1.8925663 1.9581159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.760 300.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 471.566 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.10714 0.25000 298 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906920 -3.4898354 -3.4849910 -3.4841484 -3.4811874 -3.4799255 -2.5410729 -2.5386280 -2.1099338 -2.1097937 -2.1090574 -2.1090254 -2.1086558 -2.1086172 -2.1085861 -2.1085588 -2.1071600 -2.1071506 -1.3808827 -1.3315439 -1.1468347 -1.1426588 -1.1421468 -1.1414024 -1.1412644 -1.1154581 -0.4171873 -0.3367636 -0.0429016 -0.0325796 -0.0282245 0.0039397 0.0513452 0.0712623 0.1316091 0.1573969 0.1833308 0.1995365 0.2465186 0.2501271 0.2758064 0.3525096 0.3802168 0.3909472 0.3917708 0.3943665 0.4625624 0.5046196 0.5547950 0.5828383 0.7149224 0.7306295 0.7390990 0.7718597 0.7770070 0.7921771 0.8077882 0.8215763 0.8533295 0.8543102 0.8849703 0.8924425 0.9501374 0.9600956 1.0275029 1.0458314 1.0459141 1.1187170 1.2085743 1.2548856 1.2567041 1.3100924 1.3568390 1.4377082 1.4579113 1.4634640 1.4654679 1.5302920 1.5399004 1.5761570 1.6274974 1.6877460 1.6916446 1.7338826 1.7459945 1.7957230 1.8054089 1.8355259 1.9005478 1.9557112 1.9975567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 861.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1424.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 505.699 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.950 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.10714 0.33333 299 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906926 -3.4898355 -3.4849912 -3.4841488 -3.4811877 -3.4799255 -2.5410728 -2.5386283 -2.1099364 -2.1097922 -2.1090806 -2.1090463 -2.1086596 -2.1086206 -2.1085885 -2.1085793 -2.1071586 -2.1071365 -1.3808821 -1.3315440 -1.1468415 -1.1426543 -1.1421504 -1.1414190 -1.1412690 -1.1154420 -0.4174766 -0.3361281 -0.0432431 -0.0343557 -0.0282239 0.0038968 0.0518281 0.0712773 0.1357259 0.1538472 0.1844864 0.1992549 0.2465065 0.2507016 0.2756214 0.3527546 0.3822270 0.3909398 0.3921742 0.3943805 0.4626921 0.4999644 0.5520733 0.5865503 0.7193093 0.7345439 0.7410668 0.7692993 0.7727609 0.7877310 0.8096237 0.8189202 0.8494132 0.8527760 0.8867103 0.8938589 0.9535771 0.9536626 1.0237453 1.0429156 1.0552240 1.1155192 1.2042355 1.2584523 1.2711970 1.3180931 1.3782039 1.4402406 1.4409211 1.4603843 1.4704508 1.5307873 1.5434204 1.5604988 1.6071080 1.6822640 1.6833137 1.7280916 1.7534990 1.7815444 1.8176934 1.8302315 1.9014560 1.9661084 1.9926513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 909.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1448.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 573.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.379 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.10714 0.10714 0.41667 300 MATRIX SIZE 892 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906920 -3.4898360 -3.4849921 -3.4841499 -3.4811889 -3.4799242 -2.5410725 -2.5386297 -2.1099693 -2.1098130 -2.1090817 -2.1090524 -2.1086459 -2.1086212 -2.1086093 -2.1085811 -2.1071698 -2.1071418 -1.3808835 -1.3315437 -1.1468521 -1.1426547 -1.1421503 -1.1414288 -1.1412749 -1.1154362 -0.4176862 -0.3356646 -0.0435819 -0.0355312 -0.0282239 0.0038655 0.0521542 0.0712858 0.1400830 0.1499444 0.1852847 0.1990521 0.2465045 0.2511182 0.2754824 0.3529377 0.3837392 0.3909217 0.3924715 0.3943863 0.4627933 0.4967977 0.5501204 0.5889138 0.7226498 0.7363747 0.7433433 0.7671309 0.7711244 0.7840593 0.8107764 0.8178035 0.8443790 0.8524106 0.8881002 0.8949007 0.9494293 0.9564532 1.0206145 1.0407949 1.0610216 1.1132520 1.2022301 1.2596291 1.2853094 1.3309573 1.3797862 1.4270315 1.4441094 1.4615844 1.4775730 1.5335569 1.5459180 1.5493054 1.5875921 1.6755810 1.6802521 1.7243749 1.7587824 1.7713323 1.8188877 1.8320971 1.9007963 1.9790631 1.9898260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 896 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 896 128 allocate hpanel 0.9 MB dimensions 896 128 allocate spanelus 0.9 MB dimensions 896 128 allocate slen 0.9 MB dimensions 896 128 allocate x2 0.9 MB dimensions 896 128 allocate legendre 11.4 MB dimensions 896 13 128 allocate al,bl (row) 0.3 MB dimensions 896 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 896 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 922.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1468.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 422.510 Mflops Seclr4(Backtransform (CPU)) : 0.040 456.602 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.10714 0.50000 301 MATRIX SIZE 896 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4906922 -3.4898361 -3.4849925 -3.4841504 -3.4811899 -3.4799230 -2.5410726 -2.5386298 -2.1099698 -2.1098184 -2.1090853 -2.1090562 -2.1086346 -2.1086341 -2.1086085 -2.1086000 -2.1071408 -2.1071371 -1.3808829 -1.3315438 -1.1468527 -1.1426555 -1.1421514 -1.1414292 -1.1412764 -1.1154303 -0.4177625 -0.3354951 -0.0437328 -0.0359277 -0.0282239 0.0038566 0.0522695 0.0712897 0.1431293 0.1470723 0.1855656 0.1989779 0.2465011 0.2512685 0.2754294 0.3530096 0.3843046 0.3909175 0.3925775 0.3943873 0.4628276 0.4956791 0.5494144 0.5897101 0.7239630 0.7368754 0.7442197 0.7662695 0.7711331 0.7825630 0.8111878 0.8175143 0.8421889 0.8522145 0.8886368 0.8952701 0.9480472 0.9575486 1.0193856 1.0400275 1.0630142 1.1124174 1.2016775 1.2600311 1.2901689 1.3499291 1.3601777 1.4288063 1.4455243 1.4618572 1.4819699 1.5319293 1.5468637 1.5484260 1.5779371 1.6731548 1.6791643 1.7231145 1.7608435 1.7675445 1.8171978 1.8343793 1.9006512 1.9852501 1.9882197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 943.131 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1473.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 410.057 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.14286 0.00000 302 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906998 -3.4895763 -3.4852558 -3.4841485 -3.4811563 -3.4799543 -2.5409503 -2.5386165 -2.1099461 -2.1098268 -2.1090652 -2.1090532 -2.1086681 -2.1086501 -2.1086199 -2.1085599 -2.1071706 -2.1071642 -1.3804389 -1.3336344 -1.1470101 -1.1431172 -1.1423026 -1.1413507 -1.1397605 -1.1151553 -0.4125803 -0.3365310 -0.0430790 -0.0269434 -0.0242298 0.0043054 0.0445376 0.0711400 0.1290065 0.1651982 0.1764716 0.2014661 0.2379724 0.2493041 0.2737489 0.3515161 0.3760073 0.3823451 0.3880725 0.3892335 0.4653639 0.5185321 0.5438345 0.5695121 0.7129458 0.7269204 0.7411267 0.7853732 0.7953441 0.7981278 0.8019199 0.8348708 0.8459274 0.8543844 0.8810761 0.8951797 0.9548049 0.9929867 1.0159753 1.0411167 1.0612275 1.1055111 1.2285467 1.2343650 1.2443818 1.2596514 1.3304853 1.4227231 1.4386586 1.4716468 1.5012119 1.5426790 1.5610148 1.6203420 1.6820073 1.6956107 1.7040261 1.7229138 1.7541375 1.7655827 1.8313430 1.8566462 1.8900263 1.9678431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 900.763 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1527.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 407.302 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.741 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.14286 0.08333 303 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906996 -3.4895762 -3.4852557 -3.4841484 -3.4811562 -3.4799544 -2.5409503 -2.5386164 -2.1099357 -2.1098234 -2.1090627 -2.1090428 -2.1086629 -2.1086515 -2.1086198 -2.1085589 -2.1071720 -2.1071582 -1.3804389 -1.3336337 -1.1470117 -1.1431132 -1.1423035 -1.1413543 -1.1397555 -1.1151518 -0.4126511 -0.3363805 -0.0431177 -0.0274080 -0.0242537 0.0042938 0.0446978 0.0711465 0.1296180 0.1641627 0.1772701 0.2013785 0.2381521 0.2493023 0.2736892 0.3515668 0.3764407 0.3824442 0.3880735 0.3892452 0.4654114 0.5168638 0.5436716 0.5706915 0.7140645 0.7279929 0.7413168 0.7843352 0.7927755 0.7996374 0.8019262 0.8305802 0.8465884 0.8557673 0.8813802 0.8955911 0.9552663 0.9863544 1.0247179 1.0404170 1.0603741 1.1045742 1.2178990 1.2358362 1.2493882 1.2694482 1.3323283 1.4230539 1.4398687 1.4726800 1.4996247 1.5437291 1.5575271 1.6167823 1.6646149 1.6896290 1.7198086 1.7240655 1.7517162 1.7703411 1.8267401 1.8565677 1.8922667 1.9620585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.760 307.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 481.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.14286 0.16667 304 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906996 -3.4895756 -3.4852551 -3.4841484 -3.4811566 -3.4799541 -2.5409500 -2.5386166 -2.1099333 -2.1098183 -2.1090618 -2.1090343 -2.1086791 -2.1086454 -2.1086098 -2.1085612 -2.1071697 -2.1071411 -1.3804389 -1.3336337 -1.1470160 -1.1431040 -1.1423036 -1.1413598 -1.1397567 -1.1151439 -0.4128435 -0.3359702 -0.0432371 -0.0286720 -0.0242916 0.0042628 0.0451189 0.0711629 0.1313667 0.1616552 0.1790468 0.2011461 0.2386375 0.2492978 0.2735243 0.3517051 0.3776315 0.3827151 0.3880704 0.3892771 0.4655304 0.5129041 0.5426958 0.5738435 0.7171607 0.7307018 0.7421508 0.7812221 0.7895160 0.7980106 0.8034209 0.8236207 0.8460226 0.8575590 0.8822284 0.8966797 0.9565469 0.9764717 1.0380907 1.0403555 1.0580706 1.1022617 1.2058684 1.2398293 1.2516960 1.2893582 1.3397897 1.4241175 1.4429292 1.4754156 1.4931570 1.5461044 1.5496666 1.6066412 1.6438231 1.6796813 1.7119100 1.7433708 1.7472215 1.7812446 1.8166250 1.8562382 1.8979353 1.9526825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 894.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1453.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 489.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.14286 0.25000 305 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906999 -3.4895748 -3.4852552 -3.4841485 -3.4811578 -3.4799532 -2.5409497 -2.5386169 -2.1099456 -2.1098124 -2.1090676 -2.1090445 -2.1086703 -2.1086241 -2.1086023 -2.1085709 -2.1071648 -2.1071422 -1.3804380 -1.3336340 -1.1470242 -1.1430948 -1.1423023 -1.1413722 -1.1397599 -1.1151301 -0.4131036 -0.3354115 -0.0434389 -0.0303381 -0.0243153 0.0042211 0.0456534 0.0711844 0.1340119 0.1584567 0.1809771 0.2008401 0.2392953 0.2492885 0.2732905 0.3519053 0.3792779 0.3830869 0.3880600 0.3893271 0.4656896 0.5084224 0.5407337 0.5778509 0.7216269 0.7332451 0.7444087 0.7768796 0.7864182 0.7938623 0.8045933 0.8191769 0.8438618 0.8576442 0.8834385 0.8979912 0.9580935 0.9686743 1.0351030 1.0537786 1.0564334 1.0996297 1.1980080 1.2465353 1.2532487 1.3055713 1.3566558 1.4254214 1.4466115 1.4745392 1.4833319 1.5418717 1.5510099 1.5932168 1.6248513 1.6691436 1.7020924 1.7388557 1.7553945 1.7861139 1.8144627 1.8558546 1.9029617 1.9512880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 827.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 548.723 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.5 K= 0.10714 0.14286 0.33333 306 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906999 -3.4895749 -3.4852549 -3.4841486 -3.4811578 -3.4799528 -2.5409495 -2.5386171 -2.1099434 -2.1098069 -2.1090651 -2.1090472 -2.1086525 -2.1086227 -2.1086020 -2.1085776 -2.1071589 -2.1071320 -1.3804374 -1.3336332 -1.1470303 -1.1430854 -1.1423019 -1.1413844 -1.1397596 -1.1151154 -0.4133609 -0.3348536 -0.0436960 -0.0319054 -0.0243273 0.0041772 0.0461495 0.0712061 0.1372068 0.1549960 0.1826128 0.2005364 0.2399438 0.2492813 0.2730506 0.3521099 0.3809581 0.3834647 0.3880546 0.3893817 0.4658542 0.5046280 0.5384536 0.5814840 0.7265396 0.7342226 0.7480877 0.7731751 0.7833661 0.7893322 0.8051250 0.8176230 0.8402440 0.8566276 0.8847456 0.8989611 0.9576952 0.9654220 1.0315471 1.0519444 1.0673539 1.0974785 1.1936239 1.2525863 1.2567982 1.3183308 1.3780061 1.4243261 1.4475662 1.4595548 1.4879083 1.5396931 1.5548359 1.5797166 1.6045672 1.6616301 1.6931405 1.7319600 1.7601930 1.7760663 1.8267076 1.8558013 1.9033941 1.9619189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 587.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.10714 0.14286 0.41667 307 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906996 -3.4895745 -3.4852551 -3.4841489 -3.4811582 -3.4799525 -2.5409491 -2.5386174 -2.1099576 -2.1097974 -2.1090648 -2.1090488 -2.1086488 -2.1086203 -2.1086107 -2.1085825 -2.1071705 -2.1071343 -1.3804377 -1.3336323 -1.1470367 -1.1430777 -1.1423032 -1.1413951 -1.1397607 -1.1151075 -0.4135477 -0.3344462 -0.0439290 -0.0329829 -0.0243318 0.0041454 0.0464901 0.0712199 0.1404027 0.1517157 0.1836945 0.2003197 0.2404114 0.2492758 0.2728729 0.3522631 0.3822029 0.3837436 0.3880450 0.3894213 0.4659782 0.5021647 0.5366840 0.5839167 0.7306102 0.7339627 0.7509878 0.7712045 0.7815884 0.7858698 0.8052253 0.8176409 0.8361559 0.8556264 0.8857557 0.8994736 0.9552167 0.9662531 1.0286238 1.0499935 1.0749963 1.0959132 1.1914547 1.2538215 1.2631931 1.3337072 1.3843648 1.4222153 1.4424532 1.4579602 1.4969750 1.5359824 1.5580644 1.5688444 1.5871072 1.6574738 1.6869121 1.7273755 1.7621673 1.7660820 1.8376272 1.8559329 1.9016985 1.9766618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 858.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1448.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 565.452 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.10714 0.14286 0.50000 308 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906991 -3.4895746 -3.4852548 -3.4841490 -3.4811583 -3.4799508 -2.5409487 -2.5386175 -2.1099590 -2.1097961 -2.1090659 -2.1090535 -2.1086436 -2.1086166 -2.1086035 -2.1085830 -2.1071435 -2.1071430 -1.3804372 -1.3336316 -1.1470380 -1.1430756 -1.1423014 -1.1413955 -1.1397639 -1.1151005 -0.4136155 -0.3342973 -0.0440241 -0.0333605 -0.0243319 0.0041391 0.0466113 0.0712240 0.1421181 0.1499872 0.1840737 0.2002429 0.2405821 0.2492734 0.2728074 0.3523237 0.3826620 0.3838488 0.3880442 0.3894381 0.4660276 0.5013176 0.5360275 0.5847653 0.7328222 0.7331180 0.7519487 0.7705942 0.7816084 0.7842864 0.8052153 0.8178985 0.8341853 0.8552747 0.8861728 0.8996064 0.9541599 0.9669314 1.0274919 1.0492861 1.0777274 1.0952352 1.1908596 1.2540905 1.2657274 1.3463396 1.3742511 1.4257659 1.4407840 1.4589090 1.5049654 1.5289865 1.5618298 1.5636290 1.5799322 1.6561478 1.6847042 1.7259222 1.7614232 1.7634143 1.8416894 1.8560544 1.9008604 1.9844834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 943.131 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1473.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 430.653 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.17857 0.00000 309 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906664 -3.4892887 -3.4855483 -3.4841897 -3.4811187 -3.4799888 -2.5407991 -2.5386064 -2.1099300 -2.1098201 -2.1090809 -2.1090605 -2.1086854 -2.1086388 -2.1086301 -2.1085601 -2.1071703 -2.1071603 -1.3798446 -1.3361781 -1.1470345 -1.1436416 -1.1423997 -1.1413438 -1.1381104 -1.1148707 -0.4075422 -0.3348139 -0.0431287 -0.0250383 -0.0197848 0.0045168 0.0386602 0.0700921 0.1323246 0.1671324 0.1729439 0.2028895 0.2257719 0.2529764 0.2706665 0.3494333 0.3743727 0.3751968 0.3844112 0.3844317 0.4694420 0.5207075 0.5264833 0.5681893 0.7150721 0.7302865 0.7469506 0.7843128 0.7972074 0.7995388 0.8123706 0.8352506 0.8398993 0.8548667 0.8787282 0.8954331 0.9772992 1.0039441 1.0177862 1.0494153 1.0716103 1.0872627 1.2103713 1.2243247 1.2384830 1.2692506 1.3392148 1.4033921 1.4181547 1.4843127 1.5209558 1.5577014 1.5809207 1.6266260 1.6870040 1.6952106 1.6953993 1.7314521 1.7615471 1.7704851 1.8352759 1.8402343 1.9290555 1.9670560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 892 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 892 128 allocate hpanel 0.9 MB dimensions 892 128 allocate spanelus 0.9 MB dimensions 892 128 allocate slen 0.9 MB dimensions 892 128 allocate x2 0.9 MB dimensions 892 128 allocate legendre 11.3 MB dimensions 892 13 128 allocate al,bl (row) 0.3 MB dimensions 892 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 892 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 909.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1478.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 400.979 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.17857 0.08333 310 MATRIX SIZE 892 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906664 -3.4892885 -3.4855484 -3.4841897 -3.4811186 -3.4799890 -2.5407991 -2.5386064 -2.1099308 -2.1098147 -2.1090818 -2.1090645 -2.1086813 -2.1086463 -2.1086306 -2.1085647 -2.1071719 -2.1071632 -1.3798446 -1.3361781 -1.1470361 -1.1436393 -1.1423989 -1.1413482 -1.1381103 -1.1148688 -0.4076023 -0.3346879 -0.0431693 -0.0254029 -0.0198081 0.0045083 0.0388003 0.0701030 0.1327024 0.1654432 0.1745103 0.2027917 0.2259803 0.2529724 0.2706032 0.3494714 0.3744485 0.3755494 0.3844087 0.3844485 0.4694916 0.5184162 0.5275975 0.5690299 0.7159038 0.7309354 0.7474947 0.7834623 0.7956739 0.8006771 0.8118885 0.8313578 0.8384801 0.8571042 0.8786321 0.8969834 0.9769324 0.9950966 1.0295866 1.0486500 1.0708369 1.0860690 1.2038860 1.2264749 1.2430145 1.2742024 1.3408185 1.4038750 1.4196045 1.4850089 1.5190105 1.5589535 1.5768211 1.6247363 1.6648419 1.6862937 1.7203953 1.7299620 1.7592713 1.7744747 1.8315765 1.8421747 1.9292061 1.9611846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 906.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1443.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 410.057 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.17857 0.16667 311 MATRIX SIZE 891 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906664 -3.4892883 -3.4855485 -3.4841899 -3.4811188 -3.4799887 -2.5407989 -2.5386068 -2.1099434 -2.1098144 -2.1090833 -2.1090661 -2.1086844 -2.1086383 -2.1086349 -2.1085720 -2.1071600 -2.1071409 -1.3798438 -1.3361790 -1.1470437 -1.1436329 -1.1423985 -1.1413525 -1.1381138 -1.1148632 -0.4077657 -0.3343448 -0.0432874 -0.0263902 -0.0198582 0.0044855 0.0391719 0.0701301 0.1337856 0.1623514 0.1772135 0.2025418 0.2265378 0.2529629 0.2704294 0.3495762 0.3746608 0.3765035 0.3843976 0.3844968 0.4696334 0.5145341 0.5282289 0.5713833 0.7182770 0.7322936 0.7494807 0.7808664 0.7942397 0.8006012 0.8102914 0.8235865 0.8364652 0.8598213 0.8786319 0.9004886 0.9748635 0.9861325 1.0455237 1.0482624 1.0689335 1.0833255 1.1954173 1.2290468 1.2476843 1.2888065 1.3469183 1.4050170 1.4237800 1.4866025 1.5116605 1.5623324 1.5667361 1.6185424 1.6468554 1.6679764 1.7228344 1.7441227 1.7548714 1.7811510 1.8244741 1.8478036 1.9289812 1.9530438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.730 321.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1438.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 487.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.17857 0.25000 312 MATRIX SIZE 890 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906666 -3.4892879 -3.4855482 -3.4841895 -3.4811201 -3.4799881 -2.5407988 -2.5386070 -2.1099473 -2.1098025 -2.1090830 -2.1090638 -2.1086808 -2.1086300 -2.1086262 -2.1085706 -2.1071676 -2.1071422 -1.3798439 -1.3361798 -1.1470526 -1.1436224 -1.1423971 -1.1413653 -1.1381145 -1.1148534 -0.4079868 -0.3338763 -0.0434729 -0.0277036 -0.0199024 0.0044525 0.0396544 0.0701688 0.1354185 0.1590851 0.1797863 0.2022179 0.2272826 0.2529513 0.2701864 0.3497296 0.3749604 0.3777914 0.3843921 0.3845648 0.4698306 0.5111231 0.5272320 0.5746320 0.7215601 0.7333090 0.7531974 0.7772179 0.7937182 0.7968944 0.8081559 0.8185182 0.8335637 0.8609184 0.8792197 0.9037990 0.9692664 0.9833752 1.0423322 1.0623966 1.0692387 1.0807313 1.1898599 1.2326521 1.2489691 1.3058814 1.3603885 1.4058873 1.4301879 1.4847500 1.4995622 1.5572331 1.5670056 1.6096419 1.6306695 1.6518345 1.7139410 1.7453203 1.7587827 1.7828552 1.8225036 1.8585231 1.9257079 1.9541716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 855.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1506.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 478.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.17857 0.33333 313 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906662 -3.4892873 -3.4855478 -3.4841893 -3.4811200 -3.4799877 -2.5407983 -2.5386067 -2.1099436 -2.1097887 -2.1090732 -2.1090547 -2.1086535 -2.1086272 -2.1086153 -2.1085711 -2.1071626 -2.1071298 -1.3798432 -1.3361781 -1.1470559 -1.1436094 -1.1423933 -1.1413741 -1.1381102 -1.1148384 -0.4082057 -0.3334089 -0.0436898 -0.0289556 -0.0199296 0.0044158 0.0401109 0.0702075 0.1373358 0.1560421 0.1818582 0.2019080 0.2280111 0.2529416 0.2699381 0.3498945 0.3752637 0.3790826 0.3843843 0.3846307 0.4700372 0.5088224 0.5252549 0.5778326 0.7243248 0.7344477 0.7575320 0.7737710 0.7911756 0.7938843 0.8065898 0.8168361 0.8296279 0.8609196 0.8801738 0.9058451 0.9632570 0.9841615 1.0380628 1.0623008 1.0788903 1.0815448 1.1867897 1.2373886 1.2488361 1.3204523 1.3795029 1.4056845 1.4379619 1.4667212 1.4993348 1.5501947 1.5717223 1.6012336 1.6088508 1.6455055 1.7066209 1.7363317 1.7608235 1.7769403 1.8306396 1.8725522 1.9188997 1.9652770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 891.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1448.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 419.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.17857 0.41667 314 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906657 -3.4892873 -3.4855479 -3.4841897 -3.4811201 -3.4799871 -2.5407979 -2.5386071 -2.1099587 -2.1097955 -2.1090714 -2.1090569 -2.1086462 -2.1086257 -2.1086157 -2.1085781 -2.1071692 -2.1071349 -1.3798432 -1.3361775 -1.1470634 -1.1436035 -1.1423938 -1.1413814 -1.1381113 -1.1148330 -0.4083647 -0.3330679 -0.0438745 -0.0298339 -0.0199446 0.0043853 0.0404280 0.0702313 0.1390659 0.1536620 0.1831957 0.2016902 0.2285325 0.2529353 0.2697507 0.3500180 0.3754887 0.3800227 0.3843700 0.3846718 0.4701874 0.5076750 0.5233754 0.5801137 0.7251713 0.7363881 0.7603597 0.7713869 0.7878955 0.7938342 0.8055142 0.8171583 0.8250745 0.8605391 0.8809944 0.9066241 0.9591955 0.9856788 1.0345574 1.0606926 1.0784071 1.0904219 1.1852519 1.2418829 1.2481409 1.3338587 1.3871772 1.4121937 1.4424412 1.4503254 1.5064003 1.5389820 1.5754195 1.5905718 1.5966297 1.6430280 1.7022814 1.7297578 1.7553120 1.7732764 1.8399630 1.8867847 1.9100368 1.9790162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 858.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1419.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 398.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.17857 0.50000 315 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906656 -3.4892869 -3.4855482 -3.4841903 -3.4811204 -3.4799864 -2.5407980 -2.5386071 -2.1099722 -2.1097876 -2.1090685 -2.1090630 -2.1086554 -2.1086270 -2.1086092 -2.1085791 -2.1071522 -2.1071431 -1.3798433 -1.3361799 -1.1470657 -1.1436009 -1.1423935 -1.1413847 -1.1381178 -1.1148294 -0.4084226 -0.3329432 -0.0439477 -0.0301465 -0.0199488 0.0043768 0.0405402 0.0702395 0.1398204 0.1526945 0.1836576 0.2016119 0.2287215 0.2529295 0.2696828 0.3500705 0.3755694 0.3803650 0.3843602 0.3846882 0.4702486 0.5073624 0.5226035 0.5809335 0.7251648 0.7374665 0.7611556 0.7704840 0.7872065 0.7938379 0.8051069 0.8182651 0.8222222 0.8603365 0.8813378 0.9067526 0.9577980 0.9863932 1.0331771 1.0600958 1.0782415 1.0935161 1.1847953 1.2440188 1.2475135 1.3415584 1.3829199 1.4223796 1.4346014 1.4512121 1.5161142 1.5259065 1.5775739 1.5847777 1.5943781 1.6422372 1.7009058 1.7274811 1.7518854 1.7724770 1.8437784 1.8983788 1.9005414 1.9850676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 936.794 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1463.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 395.272 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.495 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.21429 0.00000 316 MATRIX SIZE 889 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905922 -3.4889777 -3.4858653 -3.4842714 -3.4810737 -3.4800302 -2.5406248 -2.5386013 -2.1099342 -2.1097841 -2.1090956 -2.1090800 -2.1086952 -2.1086521 -2.1086250 -2.1085631 -2.1071624 -2.1071613 -1.3790851 -1.3390890 -1.1469247 -1.1441367 -1.1424910 -1.1413717 -1.1363554 -1.1147087 -0.4015861 -0.3330552 -0.0426305 -0.0228976 -0.0149500 0.0045382 0.0327126 0.0682070 0.1335482 0.1675936 0.1716069 0.2044531 0.2143555 0.2575103 0.2670240 0.3454781 0.3681412 0.3738102 0.3799441 0.3800191 0.4740396 0.5113643 0.5222359 0.5666432 0.7137688 0.7328745 0.7535993 0.7793227 0.7975009 0.8027746 0.8229881 0.8237052 0.8493835 0.8554673 0.8751730 0.8950143 1.0066610 1.0116443 1.0201934 1.0562905 1.0748342 1.0828156 1.1968743 1.2128603 1.2301975 1.2812903 1.3491794 1.3844259 1.3988873 1.4894619 1.5357105 1.5785121 1.6027918 1.6438779 1.6794963 1.6830860 1.6975089 1.7330712 1.7647746 1.7916761 1.8305854 1.8408362 1.9659799 1.9787097 1.9914578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.640 368.410 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1473.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 478.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.21429 0.08333 317 MATRIX SIZE 891 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905926 -3.4889780 -3.4858648 -3.4842715 -3.4810737 -3.4800307 -2.5406247 -2.5386012 -2.1099365 -2.1097876 -2.1090907 -2.1090722 -2.1087005 -2.1086421 -2.1086344 -2.1085704 -2.1071675 -2.1071592 -1.3790850 -1.3390900 -1.1469245 -1.1441364 -1.1424925 -1.1413754 -1.1363548 -1.1147048 -0.4016341 -0.3329556 -0.0426735 -0.0231575 -0.0149670 0.0045377 0.0328181 0.0682219 0.1336652 0.1653538 0.1738637 0.2043411 0.2145939 0.2575093 0.2669686 0.3455068 0.3681904 0.3740549 0.3799653 0.3800132 0.4740941 0.5104887 0.5225001 0.5672584 0.7142516 0.7330702 0.7545647 0.7788764 0.7969327 0.8027888 0.8214326 0.8238133 0.8431251 0.8589317 0.8742448 0.8982063 0.9988151 1.0079434 1.0338497 1.0555763 1.0732487 1.0822814 1.1930376 1.2149383 1.2352207 1.2829367 1.3508506 1.3849045 1.4005397 1.4897026 1.5339271 1.5796393 1.5971718 1.6395039 1.6614827 1.6851446 1.7087154 1.7355644 1.7642789 1.7933469 1.8280370 1.8427846 1.9618157 1.9746970 1.9989480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 979.124 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1468.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 540.206 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.5 K= 0.10714 0.21429 0.16667 318 MATRIX SIZE 890 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905923 -3.4889777 -3.4858651 -3.4842716 -3.4810738 -3.4800303 -2.5406245 -2.5386012 -2.1099353 -2.1097868 -2.1090910 -2.1090742 -2.1086982 -2.1086490 -2.1086263 -2.1085729 -2.1071600 -2.1071376 -1.3790843 -1.3390899 -1.1469303 -1.1441286 -1.1424922 -1.1413800 -1.1363550 -1.1146985 -0.4017652 -0.3326837 -0.0427966 -0.0238549 -0.0150059 0.0045395 0.0330978 0.0682569 0.1340145 0.1620418 0.1772071 0.2040670 0.2152247 0.2574934 0.2668053 0.3455897 0.3683261 0.3747244 0.3800001 0.3800225 0.4742602 0.5088123 0.5224596 0.5690440 0.7155409 0.7334795 0.7574635 0.7774093 0.7962358 0.8018339 0.8179815 0.8225026 0.8349537 0.8618783 0.8731149 0.9045648 0.9867462 1.0068723 1.0513186 1.0530722 1.0712042 1.0811678 1.1883127 1.2170073 1.2437431 1.2902051 1.3561836 1.3860683 1.4055138 1.4899834 1.5269088 1.5781082 1.5871235 1.6296512 1.6541290 1.6626023 1.7287040 1.7348050 1.7643448 1.7983215 1.8208557 1.8495210 1.9524566 1.9733691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 861.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1424.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 415.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.21429 0.25000 319 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905918 -3.4889777 -3.4858654 -3.4842714 -3.4810750 -3.4800294 -2.5406243 -2.5386012 -2.1099421 -2.1097830 -2.1090842 -2.1090707 -2.1086704 -2.1086425 -2.1086250 -2.1085677 -2.1071643 -2.1071365 -1.3790845 -1.3390907 -1.1469393 -1.1441185 -1.1424873 -1.1413888 -1.1363555 -1.1146914 -0.4019428 -0.3323124 -0.0429809 -0.0247820 -0.0150461 0.0045337 0.0334671 0.0683064 0.1345584 0.1589463 0.1802735 0.2037295 0.2160460 0.2574776 0.2665792 0.3457164 0.3685158 0.3756112 0.3799870 0.3800920 0.4744922 0.5076593 0.5211784 0.5716697 0.7169230 0.7342325 0.7617176 0.7749052 0.7964334 0.7985468 0.8137288 0.8196031 0.8297438 0.8633204 0.8730526 0.9102092 0.9764968 1.0065007 1.0469030 1.0621364 1.0740855 1.0837051 1.1857878 1.2191892 1.2471649 1.3039171 1.3666520 1.3869117 1.4136377 1.4877572 1.5124856 1.5660100 1.5902977 1.6203993 1.6337123 1.6562321 1.7230366 1.7441799 1.7611751 1.7986947 1.8194215 1.8621938 1.9474892 1.9750669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1429.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 397.292 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.21429 0.33333 320 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905920 -3.4889773 -3.4858652 -3.4842716 -3.4810748 -3.4800296 -2.5406241 -2.5386012 -2.1099416 -2.1097798 -2.1090823 -2.1090737 -2.1086632 -2.1086506 -2.1086263 -2.1085718 -2.1071713 -2.1071288 -1.3790840 -1.3390902 -1.1469455 -1.1441098 -1.1424858 -1.1414004 -1.1363563 -1.1146818 -0.4021190 -0.3319421 -0.0431864 -0.0256681 -0.0150781 0.0045172 0.0338234 0.0683516 0.1351990 0.1563845 0.1827089 0.2034291 0.2168299 0.2574588 0.2663462 0.3458524 0.3687073 0.3764909 0.3799735 0.3801409 0.4747292 0.5077184 0.5186651 0.5744432 0.7174123 0.7361164 0.7656332 0.7718606 0.7938629 0.7977580 0.8110626 0.8167964 0.8257249 0.8638270 0.8736620 0.9137807 0.9683785 1.0076252 1.0401231 1.0640713 1.0740912 1.0961340 1.1847235 1.2221914 1.2465957 1.3182315 1.3816427 1.3880997 1.4241325 1.4735927 1.5023863 1.5577975 1.5902663 1.6079835 1.6203557 1.6552419 1.7185477 1.7406362 1.7563974 1.7899196 1.8299922 1.8796486 1.9452082 1.9796292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 858.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 391.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.21429 0.41667 321 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905918 -3.4889769 -3.4858648 -3.4842714 -3.4810747 -3.4800290 -2.5406240 -2.5386013 -2.1099519 -2.1097787 -2.1090814 -2.1090698 -2.1086634 -2.1086347 -2.1086191 -2.1085801 -2.1071669 -2.1071456 -1.3790833 -1.3390901 -1.1469499 -1.1441051 -1.1424818 -1.1414078 -1.1363582 -1.1146763 -0.4022473 -0.3316719 -0.0433504 -0.0262956 -0.0150949 0.0045019 0.0340779 0.0683843 0.1357482 0.1546466 0.1842737 0.2032313 0.2173847 0.2574506 0.2661708 0.3459599 0.3688471 0.3771310 0.3799629 0.3801588 0.4749101 0.5090877 0.5155275 0.5765384 0.7169642 0.7387546 0.7672774 0.7691465 0.7916684 0.7992239 0.8100791 0.8153631 0.8214537 0.8639018 0.8744802 0.9153380 0.9630338 1.0100294 1.0342691 1.0647344 1.0729117 1.1064728 1.1842998 1.2253889 1.2449947 1.3295148 1.3812935 1.4057134 1.4350708 1.4515767 1.5000785 1.5489569 1.5796593 1.6072330 1.6159430 1.6539920 1.7191838 1.7333668 1.7473764 1.7851057 1.8398967 1.8969648 1.9414926 1.9837894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.680 338.631 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 477.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.21429 0.50000 322 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905918 -3.4889770 -3.4858650 -3.4842717 -3.4810743 -3.4800283 -2.5406239 -2.5386011 -2.1099541 -2.1097891 -2.1090821 -2.1090715 -2.1086569 -2.1086225 -2.1086154 -2.1085781 -2.1071436 -2.1071336 -1.3790813 -1.3390899 -1.1469512 -1.1441013 -1.1424843 -1.1414071 -1.1363583 -1.1146695 -0.4022939 -0.3315730 -0.0434151 -0.0265169 -0.0151008 0.0044946 0.0341696 0.0683951 0.1359717 0.1540221 0.1848145 0.2031609 0.2175846 0.2574469 0.2661052 0.3460046 0.3689033 0.3773748 0.3799554 0.3801559 0.4749732 0.5106994 0.5132780 0.5773150 0.7166273 0.7400982 0.7672020 0.7682048 0.7914681 0.7999478 0.8099408 0.8158359 0.8185276 0.8638940 0.8748283 0.9157336 0.9611848 1.0115234 1.0316927 1.0649674 1.0724135 1.1102036 1.1841969 1.2268830 1.2441816 1.3345821 1.3789594 1.4198006 1.4361113 1.4415762 1.4991829 1.5431968 1.5757875 1.6081033 1.6149443 1.6533001 1.7225028 1.7284911 1.7423479 1.7838138 1.8438051 1.9055871 1.9385103 1.9826733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 906.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1414.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 501.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 893.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.25000 0.00000 323 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904791 -3.4886483 -3.4862029 -3.4843932 -3.4810219 -3.4800788 -2.5404331 -2.5386037 -2.1099352 -2.1097749 -2.1091075 -2.1090851 -2.1087055 -2.1086711 -2.1086297 -2.1085762 -2.1071609 -2.1071572 -1.3781434 -1.3422730 -1.1467025 -1.1445542 -1.1425991 -1.1414535 -1.1345099 -1.1147151 -0.3948417 -0.3314571 -0.0415728 -0.0206008 -0.0097738 0.0042133 0.0268084 0.0655921 0.1314696 0.1643288 0.1738037 0.2062329 0.2067444 0.2628279 0.2629481 0.3402813 0.3631621 0.3716930 0.3749870 0.3758478 0.4787837 0.4991394 0.5230357 0.5645016 0.7109828 0.7350634 0.7598831 0.7738800 0.7977312 0.8053068 0.8137192 0.8317059 0.8556488 0.8574586 0.8736142 0.8957436 1.0119735 1.0223151 1.0375967 1.0590735 1.0721139 1.0946430 1.1894816 1.2059060 1.2195709 1.2973762 1.3458978 1.3796978 1.3823921 1.4864609 1.5474852 1.6030977 1.6257346 1.6567434 1.6706320 1.6779829 1.6915369 1.7305279 1.7743657 1.8077826 1.8369419 1.8488401 1.9713746 1.9825250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1522.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 434.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.25000 0.08333 324 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904785 -3.4886481 -3.4862025 -3.4843931 -3.4810222 -3.4800784 -2.5404329 -2.5386037 -2.1099262 -2.1097673 -2.1091016 -2.1090822 -2.1087076 -2.1086702 -2.1086246 -2.1085724 -2.1071566 -2.1071327 -1.3781427 -1.3422729 -1.1467040 -1.1445487 -1.1425995 -1.1414531 -1.1345087 -1.1147132 -0.3948774 -0.3313836 -0.0416191 -0.0207548 -0.0097802 0.0042351 0.0268632 0.0656030 0.1314024 0.1627131 0.1755611 0.2059315 0.2071540 0.2627966 0.2629252 0.3403048 0.3631842 0.3718361 0.3749860 0.3758681 0.4788519 0.4989579 0.5231018 0.5649710 0.7111122 0.7349700 0.7610819 0.7736767 0.7977666 0.8048433 0.8126083 0.8319364 0.8495709 0.8606642 0.8704811 0.9010129 1.0023012 1.0329305 1.0357207 1.0589931 1.0720071 1.0943752 1.1875217 1.2078944 1.2252603 1.2960117 1.3495481 1.3768717 1.3862015 1.4865018 1.5459606 1.6004502 1.6192998 1.6419331 1.6684880 1.6850421 1.6978819 1.7341699 1.7730135 1.8092027 1.8336448 1.8532576 1.9699003 1.9808045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 830.791 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1517.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 409.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.25000 0.16667 325 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904781 -3.4886480 -3.4862023 -3.4843931 -3.4810220 -3.4800778 -2.5404327 -2.5386036 -2.1099261 -2.1097661 -2.1091021 -2.1090824 -2.1087004 -2.1086674 -2.1086180 -2.1085741 -2.1071531 -2.1071278 -1.3781422 -1.3422727 -1.1467085 -1.1445398 -1.1425983 -1.1414565 -1.1345091 -1.1147095 -0.3949748 -0.3311820 -0.0417541 -0.0211588 -0.0097961 0.0042869 0.0270076 0.0656333 0.1312308 0.1596725 0.1789694 0.2055658 0.2078128 0.2626910 0.2628740 0.3403759 0.3632457 0.3722138 0.3749748 0.3759173 0.4790318 0.4986774 0.5229922 0.5663563 0.7113180 0.7348830 0.7641240 0.7731013 0.7980907 0.8033535 0.8093193 0.8318533 0.8405812 0.8630160 0.8668990 0.9099851 0.9908332 1.0305713 1.0440616 1.0565240 1.0776059 1.0939396 1.1856357 1.2096094 1.2385137 1.2951489 1.3583123 1.3740648 1.3924789 1.4862760 1.5391593 1.5834421 1.6160471 1.6302925 1.6510047 1.6853648 1.7199679 1.7333880 1.7749679 1.8120050 1.8260867 1.8621141 1.9581446 1.9954406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 894.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1453.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 401.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.281 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.25000 0.25000 326 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904781 -3.4886482 -3.4862017 -3.4843926 -3.4810233 -3.4800778 -2.5404326 -2.5386032 -2.1099104 -2.1097688 -2.1090975 -2.1090731 -2.1086864 -2.1086604 -2.1086193 -2.1085762 -2.1071602 -2.1071338 -1.3781423 -1.3422701 -1.1467139 -1.1445311 -1.1425961 -1.1414681 -1.1345034 -1.1147023 -0.3951070 -0.3309071 -0.0419527 -0.0216924 -0.0098153 0.0043379 0.0272077 0.0656772 0.1310321 0.1567124 0.1823904 0.2052822 0.2084967 0.2625263 0.2628229 0.3404844 0.3633306 0.3727062 0.3749626 0.3759627 0.4792818 0.4987830 0.5222216 0.5684983 0.7112057 0.7355619 0.7670075 0.7726474 0.7990708 0.8009580 0.8047342 0.8292001 0.8342102 0.8644958 0.8654769 0.9175390 0.9808351 1.0245871 1.0477315 1.0537711 1.0870601 1.0978831 1.1851895 1.2111681 1.2485552 1.3006569 1.3687818 1.3733923 1.4010958 1.4844304 1.5214869 1.5686706 1.6056392 1.6243987 1.6401632 1.6860749 1.7263067 1.7347123 1.7770198 1.8048966 1.8295447 1.8724451 1.9530432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.660 350.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1444.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.892 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.25000 0.33333 327 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904781 -3.4886475 -3.4862017 -3.4843926 -3.4810229 -3.4800775 -2.5404324 -2.5386031 -2.1099134 -2.1097583 -2.1090977 -2.1090811 -2.1086669 -2.1086598 -2.1086224 -2.1085698 -2.1071627 -2.1071245 -1.3781414 -1.3422704 -1.1467197 -1.1445209 -1.1425927 -1.1414745 -1.1345081 -1.1146937 -0.3952385 -0.3306328 -0.0421627 -0.0221966 -0.0098287 0.0043733 0.0274064 0.0657179 0.1308769 0.1543381 0.1851852 0.2050919 0.2090913 0.2623437 0.2627792 0.3406033 0.3634180 0.3731994 0.3749448 0.3759801 0.4795422 0.4994940 0.5207525 0.5708912 0.7104196 0.7376660 0.7664374 0.7734624 0.7973157 0.8007910 0.8023847 0.8245446 0.8310720 0.8651692 0.8658646 0.9224770 0.9723138 1.0210662 1.0440800 1.0549443 1.0880335 1.1116872 1.1853940 1.2134195 1.2509273 1.3118898 1.3696538 1.3861466 1.4122611 1.4759333 1.5002744 1.5635497 1.5802325 1.6306521 1.6353127 1.6858114 1.7235857 1.7373352 1.7715814 1.7945210 1.8408596 1.8870865 1.9543145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 885.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 482.239 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.25000 0.41667 328 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904781 -3.4886473 -3.4862018 -3.4843929 -3.4810227 -3.4800771 -2.5404323 -2.5386033 -2.1099289 -2.1097618 -2.1090873 -2.1090777 -2.1086784 -2.1086424 -2.1086114 -2.1085747 -2.1071637 -2.1071286 -1.3781407 -1.3422714 -1.1467253 -1.1445157 -1.1425893 -1.1414800 -1.1345129 -1.1146903 -0.3953344 -0.3304329 -0.0423245 -0.0225508 -0.0098369 0.0043890 0.0275524 0.0657467 0.1307928 0.1528045 0.1869926 0.2049913 0.2094940 0.2622030 0.2627524 0.3406998 0.3634830 0.3735615 0.3749247 0.3759594 0.4797386 0.5004857 0.5191696 0.5727807 0.7093306 0.7405100 0.7640277 0.7732097 0.7961200 0.7988616 0.8059658 0.8207179 0.8282833 0.8655107 0.8666044 0.9249602 0.9661787 1.0207768 1.0396084 1.0561232 1.0873541 1.1231341 1.1856400 1.2159006 1.2499271 1.3216636 1.3676518 1.4049691 1.4246596 1.4566093 1.4875289 1.5596565 1.5627789 1.6310683 1.6378788 1.6841788 1.7258138 1.7350965 1.7590664 1.7911003 1.8497723 1.9037107 1.9575003 1.9860979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 852.848 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 405.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.25000 0.50000 329 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904780 -3.4886475 -3.4862023 -3.4843932 -3.4810227 -3.4800764 -2.5404325 -2.5386033 -2.1099350 -2.1097792 -2.1090876 -2.1090761 -2.1086767 -2.1086319 -2.1086100 -2.1085756 -2.1071412 -2.1071309 -1.3781399 -1.3422720 -1.1467284 -1.1445139 -1.1425919 -1.1414798 -1.1345125 -1.1146877 -0.3953694 -0.3303597 -0.0423865 -0.0226760 -0.0098409 0.0043915 0.0276058 0.0657563 0.1307702 0.1522724 0.1876162 0.2049594 0.2096370 0.2621482 0.2627413 0.3407378 0.3635100 0.3737013 0.3749136 0.3759374 0.4798096 0.5009795 0.5184554 0.5735078 0.7088215 0.7419835 0.7627124 0.7726952 0.7961923 0.7980812 0.8084590 0.8186325 0.8269671 0.8656291 0.8669397 0.9256895 0.9639292 1.0214067 1.0375113 1.0565059 1.0870173 1.1273390 1.1857344 1.2170398 1.2492148 1.3255501 1.3664254 1.4182560 1.4318395 1.4423081 1.4814866 1.5526791 1.5622514 1.6299931 1.6403296 1.6831606 1.7294567 1.7327813 1.7521857 1.7902893 1.8531385 1.9120942 1.9590361 1.9784055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 864.478 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 398.990 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.28571 0.00000 330 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903266 -3.4883036 -3.4865547 -3.4845528 -3.4809647 -3.4801328 -2.5402297 -2.5386174 -2.1098854 -2.1097600 -2.1091116 -2.1090873 -2.1087218 -2.1086728 -2.1086253 -2.1085734 -2.1071588 -2.1071425 -1.3769999 -1.3456301 -1.1463950 -1.1448434 -1.1427279 -1.1415987 -1.1325928 -1.1149336 -0.3874699 -0.3302487 -0.0399417 -0.0182225 -0.0043053 0.0033628 0.0210843 0.0623131 0.1267307 0.1562033 0.1791336 0.2047509 0.2082965 0.2585669 0.2688099 0.3347457 0.3587280 0.3687193 0.3695920 0.3719432 0.4833267 0.4899909 0.5231537 0.5616962 0.7082125 0.7366718 0.7654536 0.7692010 0.7943069 0.8072411 0.8099080 0.8373516 0.8549976 0.8587499 0.8798988 0.8983430 1.0049756 1.0246014 1.0590699 1.0602877 1.0759570 1.1094007 1.1877242 1.2047833 1.2108985 1.3192249 1.3321878 1.3688189 1.3880470 1.4792520 1.5569319 1.6250491 1.6468490 1.6475882 1.6635958 1.6835232 1.6852006 1.7339760 1.7914329 1.8125288 1.8573316 1.8579287 1.9541445 1.9820762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 861.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1484.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 417.258 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.28571 0.08333 331 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903263 -3.4883038 -3.4865551 -3.4845526 -3.4809644 -3.4801325 -2.5402297 -2.5386174 -2.1098848 -2.1097629 -2.1091099 -2.1090904 -2.1087062 -2.1086868 -2.1086228 -2.1085801 -2.1071449 -2.1071298 -1.3769994 -1.3456298 -1.1463980 -1.1448407 -1.1427277 -1.1415988 -1.1325933 -1.1149329 -0.3874937 -0.3301990 -0.0399988 -0.0182695 -0.0043026 0.0034145 0.0210737 0.0623173 0.1265897 0.1552511 0.1802845 0.2048249 0.2082712 0.2585225 0.2688005 0.3347666 0.3587254 0.3687690 0.3695898 0.3719554 0.4833973 0.4900812 0.5233240 0.5620743 0.7080695 0.7364620 0.7660010 0.7697859 0.7944302 0.8064518 0.8092243 0.8377764 0.8521761 0.8602111 0.8726826 0.9058444 0.9997451 1.0288724 1.0528784 1.0605210 1.0811596 1.1091800 1.1868720 1.2103506 1.2132357 1.3133362 1.3397443 1.3680527 1.3889541 1.4793363 1.5554202 1.6077744 1.6390849 1.6486369 1.6606837 1.6879462 1.7009014 1.7327062 1.7890359 1.8154134 1.8521197 1.8662228 1.9573101 1.9784979 1.9944748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.630 364.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1434.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 465.966 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.28571 0.16667 332 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903258 -3.4883035 -3.4865551 -3.4845525 -3.4809642 -3.4801316 -2.5402294 -2.5386173 -2.1098828 -2.1097622 -2.1091077 -2.1090867 -2.1086968 -2.1086791 -2.1086076 -2.1085698 -2.1071393 -2.1071134 -1.3769993 -1.3456294 -1.1464008 -1.1448311 -1.1427257 -1.1415982 -1.1325929 -1.1149297 -0.3875585 -0.3300620 -0.0401546 -0.0183937 -0.0042928 0.0035466 0.0210496 0.0623315 0.1262097 0.1530078 0.1830625 0.2050301 0.2081939 0.2584088 0.2687825 0.3348292 0.3587201 0.3688970 0.3695824 0.3719810 0.4835893 0.4904244 0.5236264 0.5632096 0.7075411 0.7362489 0.7661770 0.7723029 0.7947507 0.8045620 0.8071671 0.8382426 0.8463995 0.8610402 0.8648716 0.9167407 0.9909861 1.0307025 1.0438729 1.0615441 1.0931004 1.1084571 1.1862174 1.2113641 1.2304411 1.3063422 1.3514444 1.3666056 1.3919442 1.4792735 1.5482344 1.5797789 1.6208632 1.6494630 1.6545409 1.7055253 1.7174360 1.7287998 1.7892020 1.8167951 1.8476895 1.8775063 1.9598620 1.9753708 1.9868743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.470 489.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1256.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 358.395 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.562 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 3.6 K= 0.10714 0.28571 0.25000 333 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903256 -3.4883033 -3.4865546 -3.4845523 -3.4809655 -3.4801319 -2.5402296 -2.5386169 -2.1098787 -2.1097562 -2.1091079 -2.1090853 -2.1086979 -2.1086754 -2.1086231 -2.1085687 -2.1071514 -2.1071290 -1.3769987 -1.3456291 -1.1464077 -1.1448210 -1.1427251 -1.1416110 -1.1325927 -1.1149265 -0.3876467 -0.3298752 -0.0403774 -0.0185481 -0.0042801 0.0037022 0.0210239 0.0623489 0.1257082 0.1504802 0.1863120 0.2053387 0.2080417 0.2582478 0.2687564 0.3349248 0.3587165 0.3690519 0.3695699 0.3719856 0.4838482 0.4911539 0.5236601 0.5649814 0.7064979 0.7369340 0.7650913 0.7756301 0.7944835 0.8025335 0.8047222 0.8347915 0.8425371 0.8581534 0.8645881 0.9255239 0.9825204 1.0209256 1.0447716 1.0611938 1.1066142 1.1103344 1.1859520 1.2127746 1.2489974 1.3036649 1.3579861 1.3706172 1.3976290 1.4780344 1.5263330 1.5638275 1.5952860 1.6479469 1.6589459 1.7123209 1.7237575 1.7336587 1.7927099 1.8083567 1.8519816 1.8854916 1.9549244 1.9777472 1.9986337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 794.031 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1279.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 400.468 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.28571 0.33333 334 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903261 -3.4883034 -3.4865541 -3.4845515 -3.4809655 -3.4801325 -2.5402295 -2.5386166 -2.1098690 -2.1097513 -2.1090996 -2.1090629 -2.1087090 -2.1086725 -2.1086240 -2.1085753 -2.1071650 -2.1071254 -1.3769985 -1.3456298 -1.1464129 -1.1448099 -1.1427230 -1.1416206 -1.1325895 -1.1149220 -0.3877343 -0.3296885 -0.0406054 -0.0186808 -0.0042670 0.0038294 0.0210072 0.0623712 0.1252303 0.1483292 0.1891864 0.2057337 0.2077811 0.2580782 0.2687336 0.3350316 0.3587153 0.3691971 0.3695631 0.3719603 0.4841168 0.4922042 0.5232460 0.5670291 0.7050657 0.7390323 0.7629846 0.7772294 0.7924226 0.8011065 0.8057095 0.8286105 0.8409510 0.8571315 0.8654053 0.9313940 0.9746667 1.0122675 1.0472307 1.0596374 1.1057448 1.1270062 1.1856093 1.2150876 1.2603727 1.3076091 1.3563950 1.3847862 1.4064057 1.4730684 1.4975573 1.5526532 1.5765858 1.6463127 1.6648836 1.7133868 1.7224484 1.7426161 1.7928819 1.7955221 1.8628781 1.8938397 1.9532989 1.9737291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 780.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 653.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 462.008 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.28571 0.41667 335 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903256 -3.4883028 -3.4865542 -3.4845517 -3.4809648 -3.4801313 -2.5402292 -2.5386166 -2.1098805 -2.1097445 -2.1090995 -2.1090619 -2.1086949 -2.1086477 -2.1086104 -2.1085720 -2.1071417 -2.1071202 -1.3769965 -1.3456297 -1.1464183 -1.1448014 -1.1427198 -1.1416190 -1.1325896 -1.1149163 -0.3877982 -0.3295522 -0.0407753 -0.0187642 -0.0042528 0.0039109 0.0210000 0.0623847 0.1249002 0.1469169 0.1911304 0.2062092 0.2073969 0.2579515 0.2687150 0.3351204 0.3587223 0.3692901 0.3695736 0.3719240 0.4843174 0.4932066 0.5226521 0.5686989 0.7037772 0.7418633 0.7603856 0.7763482 0.7905369 0.8004328 0.8103361 0.8229643 0.8390983 0.8577280 0.8659187 0.9346789 0.9683771 1.0082636 1.0488827 1.0579298 1.1047903 1.1398840 1.1851202 1.2176204 1.2635722 1.3144442 1.3540560 1.4035245 1.4172864 1.4597870 1.4747014 1.5389614 1.5711298 1.6451839 1.6691650 1.7122770 1.7260813 1.7425442 1.7840872 1.7931947 1.8705418 1.9068243 1.9538068 1.9659633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 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) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1261.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 454.315 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.28571 0.50000 336 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903257 -3.4883026 -3.4865544 -3.4845526 -3.4809652 -3.4801307 -2.5402293 -2.5386167 -2.1098879 -2.1097570 -2.1091089 -2.1090616 -2.1087005 -2.1086353 -2.1086147 -2.1085743 -2.1071266 -2.1071260 -1.3769970 -1.3456305 -1.1464193 -1.1448003 -1.1427245 -1.1416175 -1.1325926 -1.1149153 -0.3878216 -0.3295024 -0.0408395 -0.0187936 -0.0042489 0.0039356 0.0209990 0.0623874 0.1247818 0.1464267 0.1918114 0.2065701 0.2070680 0.2579023 0.2687052 0.3351523 0.3587257 0.3693077 0.3695833 0.3719033 0.4843899 0.4936252 0.5223721 0.5693420 0.7032383 0.7434048 0.7589792 0.7755039 0.7899174 0.8003109 0.8147221 0.8186787 0.8382318 0.8580786 0.8660172 0.9357423 0.9658326 1.0072967 1.0495039 1.0571235 1.1044135 1.1447040 1.1848151 1.2187902 1.2638442 1.3174837 1.3529884 1.4169829 1.4240105 1.4469966 1.4649249 1.5334515 1.5703786 1.6447076 1.6705553 1.7115625 1.7332186 1.7355997 1.7826037 1.7911657 1.8730488 1.9144163 1.9537464 1.9618273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 762.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1247.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 378.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.32143 0.00000 337 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901369 -3.4879481 -3.4869182 -3.4847470 -3.4809023 -3.4801912 -2.5400207 -2.5386456 -2.1098626 -2.1097502 -2.1091004 -2.1090807 -2.1087063 -2.1087014 -2.1086052 -2.1085793 -2.1071434 -2.1071323 -1.3756367 -1.3490730 -1.1460404 -1.1449888 -1.1428790 -1.1418167 -1.1306312 -1.1153912 -0.3796646 -0.3296739 -0.0377377 -0.0158034 0.0014003 0.0017597 0.0157167 0.0584209 0.1209205 0.1453944 0.1862664 0.2066643 0.2106940 0.2539842 0.2753078 0.3293443 0.3547135 0.3636081 0.3654487 0.3678839 0.4838293 0.4872297 0.5228797 0.5582503 0.7065112 0.7372295 0.7658132 0.7698525 0.7877279 0.8087034 0.8121835 0.8362399 0.8534236 0.8599289 0.8911145 0.9028090 0.9949536 1.0264582 1.0556746 1.0666544 1.0831224 1.1288933 1.1890025 1.1922608 1.2246678 1.3233103 1.3462149 1.3591709 1.3979035 1.4717568 1.5612881 1.6296054 1.6390397 1.6504619 1.6670396 1.6794450 1.6996200 1.7405594 1.8112604 1.8208337 1.8657647 1.8710425 1.9183919 1.9351529 1.9954643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 757.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 366.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.32143 0.08333 338 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901369 -3.4879483 -3.4869180 -3.4847468 -3.4809014 -3.4801916 -2.5400207 -2.5386457 -2.1098564 -2.1097497 -2.1090989 -2.1090771 -2.1087041 -2.1086915 -2.1086185 -2.1085764 -2.1071334 -2.1071150 -1.3756364 -1.3490725 -1.1460409 -1.1449843 -1.1428793 -1.1418175 -1.1306306 -1.1153875 -0.3796775 -0.3296433 -0.0378054 -0.0157589 0.0014082 0.0018468 0.0156455 0.0584162 0.1207665 0.1447643 0.1870828 0.2067049 0.2106606 0.2539538 0.2752993 0.3293693 0.3546876 0.3636125 0.3654304 0.3678839 0.4840557 0.4873006 0.5231513 0.5585842 0.7062295 0.7371223 0.7650771 0.7715518 0.7878137 0.8082159 0.8114968 0.8368366 0.8516328 0.8609698 0.8808153 0.9125819 0.9925877 1.0267841 1.0510045 1.0639112 1.0905991 1.1288518 1.1885694 1.1993678 1.2255908 1.3219823 1.3483384 1.3593263 1.3978950 1.4718664 1.5595699 1.6027978 1.6350306 1.6540644 1.6728123 1.6918037 1.7040908 1.7377871 1.8115457 1.8233302 1.8646704 1.8755647 1.9179465 1.9377653 1.9933561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.530 427.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1331.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 466.771 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.32143 0.16667 339 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901377 -3.4879479 -3.4869184 -3.4847465 -3.4809013 -3.4801914 -2.5400208 -2.5386457 -2.1098559 -2.1097503 -2.1090959 -2.1090789 -2.1087047 -2.1086895 -2.1086069 -2.1085811 -2.1071269 -2.1071048 -1.3756365 -1.3490730 -1.1460439 -1.1449775 -1.1428777 -1.1418181 -1.1306329 -1.1153873 -0.3797130 -0.3295600 -0.0379933 -0.0156337 0.0014354 0.0020769 0.0154480 0.0584029 0.1203469 0.1431527 0.1892053 0.2068203 0.2105629 0.2538647 0.2752779 0.3294301 0.3546218 0.3636134 0.3653645 0.3678769 0.4847352 0.4874918 0.5237971 0.5595674 0.7053652 0.7371422 0.7638752 0.7748289 0.7879994 0.8068747 0.8096506 0.8380602 0.8476915 0.8627035 0.8682462 0.9244460 0.9871775 1.0236471 1.0410808 1.0647866 1.1047251 1.1284196 1.1880988 1.2141729 1.2305169 1.3195900 1.3510935 1.3616405 1.3984878 1.4719198 1.5520273 1.5706589 1.6121939 1.6541013 1.6874488 1.7057566 1.7163901 1.7354328 1.8131408 1.8252650 1.8611674 1.8874173 1.9179216 1.9450280 1.9856946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 772.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1337.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 459.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 892.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.32143 0.25000 340 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901374 -3.4879480 -3.4869186 -3.4847477 -3.4809031 -3.4801916 -2.5400215 -2.5386456 -2.1098582 -2.1097589 -2.1091148 -2.1090830 -2.1087262 -2.1086876 -2.1086218 -2.1085793 -2.1071460 -2.1071295 -1.3756368 -1.3490757 -1.1460519 -1.1449695 -1.1428819 -1.1418278 -1.1306388 -1.1153908 -0.3797614 -0.3294469 -0.0382499 -0.0154508 0.0014743 0.0023695 0.0151749 0.0583818 0.1197820 0.1411630 0.1919213 0.2069901 0.2103750 0.2537383 0.2752426 0.3295213 0.3545306 0.3636069 0.3652516 0.3678453 0.4858076 0.4877505 0.5244459 0.5610797 0.7040284 0.7379891 0.7624126 0.7776114 0.7875639 0.8050501 0.8080755 0.8369460 0.8448806 0.8592461 0.8642723 0.9337079 0.9811453 1.0116170 1.0393290 1.0660519 1.1192036 1.1300506 1.1872924 1.2231043 1.2460691 1.3180871 1.3501108 1.3690931 1.4011093 1.4709802 1.5266972 1.5501517 1.5920898 1.6532624 1.6942461 1.7153883 1.7236615 1.7451650 1.8124786 1.8208652 1.8643270 1.8950104 1.9219934 1.9486570 1.9896502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 745.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 393.279 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.32143 0.33333 341 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901368 -3.4879479 -3.4869183 -3.4847477 -3.4809026 -3.4801918 -2.5400215 -2.5386452 -2.1098547 -2.1097592 -2.1091182 -2.1090830 -2.1087318 -2.1086800 -2.1086250 -2.1085805 -2.1071541 -2.1071295 -1.3756351 -1.3490761 -1.1460574 -1.1449593 -1.1428817 -1.1418359 -1.1306398 -1.1153874 -0.3798097 -0.3293331 -0.0385065 -0.0152430 0.0015203 0.0026394 0.0148997 0.0583642 0.1192297 0.1393609 0.1945025 0.2072177 0.2100821 0.2536068 0.2752122 0.3296238 0.3544496 0.3636058 0.3651321 0.3678085 0.4870648 0.4880150 0.5248197 0.5628146 0.7025517 0.7400986 0.7604408 0.7787238 0.7855452 0.8035868 0.8093623 0.8316646 0.8460809 0.8537075 0.8653852 0.9400304 0.9752138 1.0002437 1.0407279 1.0665467 1.1217757 1.1435864 1.1858816 1.2281520 1.2628212 1.3186736 1.3473799 1.3813641 1.4068754 1.4675339 1.4941107 1.5312585 1.5826994 1.6528418 1.6948728 1.7234108 1.7261418 1.7604148 1.7999931 1.8175849 1.8780649 1.8957739 1.9259312 1.9465183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 380.180 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.32143 0.41667 342 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901366 -3.4879472 -3.4869179 -3.4847474 -3.4809022 -3.4801908 -2.5400208 -2.5386448 -2.1098514 -2.1097461 -2.1091209 -2.1090812 -2.1087124 -2.1086627 -2.1086107 -2.1085688 -2.1071405 -2.1071242 -1.3756343 -1.3490746 -1.1460576 -1.1449510 -1.1428779 -1.1418318 -1.1306380 -1.1153814 -0.3798443 -0.3292499 -0.0386950 -0.0150797 0.0015602 0.0028225 0.0147003 0.0583533 0.1188336 0.1381364 0.1963337 0.2074802 0.2097349 0.2535090 0.2751905 0.3297057 0.3544004 0.3636089 0.3650348 0.3677758 0.4881058 0.4882163 0.5249048 0.5642378 0.7014225 0.7428530 0.7581402 0.7778279 0.7835136 0.8028330 0.8137857 0.8257685 0.8478407 0.8504985 0.8660888 0.9437862 0.9696051 0.9944514 1.0420617 1.0665646 1.1208072 1.1574726 1.1835657 1.2328407 1.2711987 1.3213928 1.3448942 1.3992811 1.4152013 1.4598255 1.4637926 1.5153707 1.5805864 1.6528330 1.6935857 1.7206967 1.7393291 1.7681371 1.7890598 1.8128332 1.8911828 1.8988330 1.9253539 1.9439280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.570 395.811 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1327.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 470.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.32143 0.50000 343 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901364 -3.4879470 -3.4869178 -3.4847479 -3.4809025 -3.4801901 -2.5400206 -2.5386451 -2.1098574 -2.1097492 -2.1091087 -2.1090742 -2.1086997 -2.1086610 -2.1086082 -2.1085748 -2.1071249 -2.1071240 -1.3756341 -1.3490742 -1.1460623 -1.1449445 -1.1428795 -1.1418288 -1.1306373 -1.1153817 -0.3798572 -0.3292194 -0.0387635 -0.0150186 0.0015747 0.0028849 0.0146292 0.0583461 0.1186903 0.1377054 0.1969943 0.2076241 0.2095468 0.2534708 0.2751864 0.3297377 0.3543855 0.3636039 0.3649967 0.3677637 0.4882778 0.4885242 0.5248973 0.5647956 0.7009768 0.7443509 0.7568551 0.7769560 0.7829689 0.8025858 0.8188559 0.8205533 0.8486750 0.8492733 0.8662581 0.9451688 0.9669824 0.9930056 1.0425785 1.0664708 1.1203198 1.1635179 1.1817991 1.2350730 1.2728834 1.3230798 1.3438563 1.4142280 1.4206973 1.4441414 1.4546725 1.5097952 1.5805067 1.6529817 1.6929068 1.7190711 1.7501696 1.7612139 1.7910451 1.8086005 1.8937555 1.9042541 1.9236545 1.9431182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.520 427.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1309.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 466.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.360 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.35714 0.00000 344 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899134 -3.4875854 -3.4872878 -3.4849747 -3.4808347 -3.4802552 -2.5398125 -2.5386917 -2.1098280 -2.1097367 -2.1090865 -2.1090834 -2.1087107 -2.1087041 -2.1085972 -2.1085777 -2.1071210 -2.1070981 -1.3740369 -1.3525204 -1.1456542 -1.1449837 -1.1430582 -1.1421112 -1.1286537 -1.1160897 -0.3716522 -0.3299695 -0.0349635 -0.0133655 -0.0008413 0.0072924 0.0109346 0.0539474 0.1153269 0.1344571 0.1940985 0.2101145 0.2134691 0.2493123 0.2821238 0.3242231 0.3513703 0.3579586 0.3615412 0.3634296 0.4803250 0.4898588 0.5228827 0.5542453 0.7064971 0.7363582 0.7639416 0.7722627 0.7829271 0.8097364 0.8164208 0.8303176 0.8511324 0.8618972 0.9053264 0.9088773 0.9846033 1.0278738 1.0502211 1.0602515 1.0914316 1.1472224 1.1778845 1.1909206 1.2470681 1.3280040 1.3443643 1.3860372 1.4074439 1.4658295 1.5588358 1.6129907 1.6397897 1.6497938 1.6681339 1.6735492 1.7357244 1.7410364 1.8038169 1.8390916 1.8583783 1.8696188 1.8754046 1.9149051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 767.388 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1283.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 440.678 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.744 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.35714 0.08333 345 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899139 -3.4875855 -3.4872875 -3.4849750 -3.4808340 -3.4802549 -2.5398128 -2.5386917 -2.1098288 -2.1097492 -2.1090917 -2.1090866 -2.1087051 -2.1086983 -2.1085889 -2.1085772 -2.1071191 -2.1071029 -1.3740374 -1.3525216 -1.1456540 -1.1449822 -1.1430604 -1.1421096 -1.1286542 -1.1160913 -0.3716564 -0.3299531 -0.0350443 -0.0132485 -0.0007385 0.0072998 0.0108365 0.0539309 0.1151779 0.1339948 0.1946986 0.2101271 0.2134606 0.2492888 0.2821144 0.3242489 0.3513232 0.3579561 0.3614760 0.3634217 0.4806204 0.4899317 0.5232050 0.5545548 0.7061933 0.7364623 0.7634456 0.7731392 0.7832341 0.8094423 0.8155041 0.8308497 0.8500943 0.8620765 0.8925635 0.9211692 0.9834456 1.0262669 1.0445189 1.0600279 1.0981867 1.1475953 1.1841029 1.1908320 1.2487085 1.3288390 1.3443239 1.3853252 1.4072721 1.4657227 1.5563938 1.5937731 1.6272061 1.6538358 1.6794772 1.6847953 1.7364417 1.7388737 1.8095717 1.8392906 1.8593747 1.8716729 1.8749183 1.9162172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 808.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1281.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 366.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.35714 0.16667 346 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899142 -3.4875861 -3.4872883 -3.4849748 -3.4808342 -3.4802559 -2.5398132 -2.5386919 -2.1098303 -2.1097565 -2.1090970 -2.1090873 -2.1087214 -2.1087021 -2.1086145 -2.1085742 -2.1071221 -2.1071078 -1.3740377 -1.3525233 -1.1456586 -1.1449771 -1.1430630 -1.1421145 -1.1286580 -1.1160944 -0.3716679 -0.3299096 -0.0352675 -0.0129284 -0.0004613 0.0073237 0.0105544 0.0538889 0.1147729 0.1327744 0.1963097 0.2101627 0.2134113 0.2492261 0.2820882 0.3243114 0.3511922 0.3579498 0.3612911 0.3634001 0.4814486 0.4901361 0.5240303 0.5554469 0.7054015 0.7369937 0.7623418 0.7748208 0.7838575 0.8085220 0.8132329 0.8322167 0.8471793 0.8621466 0.8803410 0.9329406 0.9802751 1.0188604 1.0355424 1.0616988 1.1124692 1.1476699 1.1900975 1.2003258 1.2538115 1.3314038 1.3440120 1.3835323 1.4072771 1.4652348 1.5472520 1.5616476 1.6075884 1.6549013 1.6933640 1.7063812 1.7365170 1.7417833 1.8176428 1.8385516 1.8658914 1.8692370 1.8791085 1.9237320 1.9985788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 767.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 852.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 442.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.35714 0.25000 347 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899140 -3.4875859 -3.4872883 -3.4849755 -3.4808363 -3.4802557 -2.5398134 -2.5386920 -2.1098297 -2.1097577 -2.1091026 -2.1090876 -2.1087354 -2.1087006 -2.1086219 -2.1085920 -2.1071352 -2.1071249 -1.3740382 -1.3525238 -1.1456650 -1.1449685 -1.1430647 -1.1421210 -1.1286637 -1.1160982 -0.3716836 -0.3298498 -0.0355654 -0.0124744 -0.0000848 0.0073646 0.0101425 0.0538298 0.1142236 0.1312009 0.1984541 0.2102390 0.2132868 0.2491360 0.2820544 0.3244084 0.3510199 0.3579418 0.3610185 0.3633579 0.4826697 0.4904096 0.5250349 0.5567812 0.7043354 0.7383391 0.7610283 0.7761023 0.7839106 0.8067323 0.8115034 0.8335296 0.8431725 0.8606730 0.8732262 0.9419251 0.9763478 1.0041094 1.0338375 1.0638935 1.1267996 1.1494359 1.1894583 1.2188080 1.2623578 1.3355209 1.3435236 1.3822166 1.4085318 1.4639061 1.5220498 1.5352077 1.5944700 1.6539223 1.6999425 1.7224067 1.7452063 1.7482660 1.8195262 1.8341145 1.8600558 1.8800789 1.8917512 1.9339767 1.9939012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 780.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1281.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 452.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.35714 0.33333 348 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899132 -3.4875853 -3.4872878 -3.4849754 -3.4808356 -3.4802552 -2.5398134 -2.5386913 -2.1098238 -2.1097571 -2.1090971 -2.1090838 -2.1087360 -2.1086831 -2.1086133 -2.1085762 -2.1071376 -2.1071287 -1.3740360 -1.3525241 -1.1456673 -1.1449568 -1.1430633 -1.1421218 -1.1286643 -1.1160962 -0.3716993 -0.3297898 -0.0358588 -0.0119879 0.0002851 0.0074276 0.0096897 0.0537722 0.1136797 0.1297207 0.2005666 0.2103872 0.2130423 0.2490464 0.2820251 0.3245128 0.3508600 0.3579371 0.3607379 0.3633267 0.4839965 0.4906839 0.5258796 0.5582615 0.7033503 0.7406772 0.7594283 0.7767628 0.7819622 0.8043596 0.8126467 0.8322962 0.8410838 0.8579177 0.8710463 0.9480530 0.9729751 0.9901735 1.0348328 1.0657122 1.1325752 1.1591002 1.1883546 1.2350344 1.2707937 1.3395210 1.3450883 1.3848752 1.4120599 1.4612306 1.4879894 1.5123339 1.5900814 1.6530535 1.7019862 1.7275702 1.7538569 1.7649194 1.8137095 1.8217995 1.8654594 1.8896091 1.9053008 1.9380992 1.9961437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 354.933 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.35714 0.41667 349 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899128 -3.4875851 -3.4872884 -3.4849755 -3.4808354 -3.4802550 -2.5398130 -2.5386912 -2.1098284 -2.1097527 -2.1091048 -2.1090890 -2.1087266 -2.1086892 -2.1086116 -2.1085755 -2.1071375 -2.1071186 -1.3740362 -1.3525233 -1.1456695 -1.1449501 -1.1430606 -1.1421217 -1.1286669 -1.1160973 -0.3717107 -0.3297456 -0.0360711 -0.0116138 0.0005495 0.0074957 0.0093181 0.0537294 0.1132825 0.1286884 0.2021014 0.2106150 0.2126998 0.2489793 0.2820017 0.3245897 0.3507476 0.3579263 0.3605192 0.3633042 0.4850274 0.4908787 0.5263841 0.5594479 0.7027203 0.7433311 0.7575897 0.7769471 0.7789238 0.8027019 0.8161335 0.8280020 0.8416492 0.8557035 0.8706799 0.9518032 0.9697765 0.9816678 1.0360037 1.0668656 1.1325092 1.1715184 1.1860678 1.2493423 1.2713480 1.3430645 1.3480634 1.3964891 1.4178974 1.4547244 1.4568540 1.4936273 1.5900857 1.6527081 1.7035561 1.7242661 1.7673341 1.7813335 1.7999567 1.8106760 1.8719447 1.9015084 1.9101234 1.9379584 1.9940525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 788.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1319.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 368.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.35714 0.50000 350 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899131 -3.4875851 -3.4872895 -3.4849760 -3.4808358 -3.4802544 -2.5398132 -2.5386916 -2.1098451 -2.1097667 -2.1091062 -2.1090948 -2.1087307 -2.1086863 -2.1086121 -2.1085771 -2.1071248 -2.1071179 -1.3740364 -1.3525245 -1.1456761 -1.1449477 -1.1430637 -1.1421190 -1.1286695 -1.1161001 -0.3717153 -0.3297295 -0.0361508 -0.0114749 0.0006445 0.0075283 0.0091691 0.0537111 0.1131382 0.1283205 0.2026602 0.2107593 0.2125018 0.2489513 0.2819921 0.3246157 0.3507101 0.3579155 0.3604362 0.3632957 0.4854194 0.4909507 0.5265427 0.5599039 0.7024976 0.7446798 0.7566112 0.7770317 0.7774398 0.8020563 0.8191460 0.8247292 0.8421038 0.8548909 0.8706148 0.9533658 0.9675647 0.9794428 1.0364836 1.0672433 1.1321097 1.1789408 1.1826185 1.2609883 1.2640685 1.3457541 1.3482399 1.4123326 1.4218685 1.4318303 1.4532578 1.4866420 1.5905822 1.6526615 1.7046483 1.7214975 1.7801138 1.7857282 1.7930328 1.8022795 1.8743602 1.9091211 1.9091960 1.9368950 1.9934291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.520 429.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1264.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 465.224 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.39286 0.00000 351 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4896587 -3.4876593 -3.4872213 -3.4852345 -3.4807642 -3.4803229 -2.5396113 -2.5387584 -2.1098160 -2.1097525 -2.1091084 -2.1090944 -2.1087251 -2.1087034 -2.1085951 -2.1085803 -2.1071141 -2.1071047 -1.3721891 -1.3559032 -1.1452584 -1.1448461 -1.1432809 -1.1424769 -1.1266927 -1.1170418 -0.3636893 -0.3313394 -0.0316340 -0.0108917 -0.0045251 0.0068612 0.0133154 0.0489370 0.1108046 0.1247841 0.2017642 0.2136054 0.2167127 0.2446105 0.2889919 0.3194244 0.3489845 0.3528094 0.3576047 0.3586084 0.4790485 0.4906004 0.5240004 0.5497895 0.7082583 0.7339779 0.7630730 0.7708184 0.7830978 0.8098545 0.8206875 0.8237900 0.8488563 0.8619037 0.9161705 0.9221074 0.9747545 1.0287338 1.0445278 1.0470363 1.0996149 1.1565650 1.1686681 1.1922916 1.2644279 1.3332782 1.3545172 1.4168907 1.4267130 1.4613261 1.5532261 1.5925410 1.6451152 1.6452984 1.6561306 1.6826752 1.7313269 1.7679179 1.7926914 1.7964281 1.8163226 1.8722427 1.9081018 1.9112597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 772.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1292.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 435.095 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.39286 0.08333 352 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4896591 -3.4876592 -3.4872211 -3.4852343 -3.4807643 -3.4803230 -2.5396115 -2.5387582 -2.1098109 -2.1097533 -2.1091106 -2.1090948 -2.1087236 -2.1087100 -2.1085899 -2.1085770 -2.1071137 -2.1071082 -1.3721891 -1.3559034 -1.1452593 -1.1448441 -1.1432823 -1.1424768 -1.1266911 -1.1170426 -0.3636872 -0.3313322 -0.0317290 -0.0107400 -0.0044420 0.0067826 0.0133316 0.0489151 0.1106604 0.1244266 0.2022037 0.2136030 0.2167327 0.2445991 0.2889821 0.3194464 0.3489168 0.3528142 0.3575134 0.3586026 0.4793561 0.4906918 0.5243263 0.5500820 0.7080820 0.7343205 0.7627739 0.7711311 0.7832978 0.8095279 0.8192731 0.8248658 0.8482347 0.8615052 0.9058148 0.9319794 0.9740866 1.0257172 1.0367363 1.0508536 1.1057544 1.1608379 1.1707311 1.1922453 1.2669359 1.3333715 1.3553402 1.4134626 1.4280204 1.4606785 1.5501518 1.5797807 1.6256477 1.6508830 1.6687089 1.6915038 1.7293097 1.7709713 1.7875128 1.8075320 1.8211556 1.8737230 1.9011461 1.9144160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 777.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1327.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 356.699 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.39286 0.16667 353 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4896586 -3.4876589 -3.4872218 -3.4852343 -3.4807634 -3.4803236 -2.5396117 -2.5387583 -2.1098095 -2.1097639 -2.1091195 -2.1090953 -2.1087242 -2.1087036 -2.1086036 -2.1085750 -2.1071166 -2.1071121 -1.3721892 -1.3559039 -1.1452617 -1.1448354 -1.1432878 -1.1424765 -1.1266954 -1.1170455 -0.3636818 -0.3313122 -0.0319827 -0.0103078 -0.0042236 0.0065585 0.0133715 0.0488512 0.1102683 0.1234701 0.2034019 0.2136065 0.2167618 0.2445677 0.2889577 0.3195161 0.3487313 0.3528095 0.3572607 0.3585834 0.4802116 0.4909427 0.5251967 0.5509168 0.7076867 0.7354470 0.7620802 0.7718017 0.7834669 0.8082779 0.8166689 0.8268572 0.8462951 0.8602037 0.8948921 0.9422210 0.9720081 1.0141561 1.0306865 1.0541013 1.1196900 1.1628590 1.1843348 1.1923072 1.2741211 1.3340001 1.3576538 1.4063599 1.4295468 1.4587577 1.5389987 1.5522861 1.6088708 1.6493769 1.6837566 1.7078444 1.7295588 1.7753334 1.7888283 1.8135026 1.8442159 1.8723281 1.8909869 1.9212595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 759.775 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1314.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 381.477 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.589 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.39286 0.25000 354 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4896588 -3.4876594 -3.4872215 -3.4852342 -3.4807640 -3.4803237 -2.5396117 -2.5387582 -2.1098080 -2.1097673 -2.1091139 -2.1091005 -2.1087367 -2.1087044 -2.1086102 -2.1085968 -2.1071271 -2.1071196 -1.3721884 -1.3559045 -1.1452666 -1.1448275 -1.1432875 -1.1424785 -1.1267006 -1.1170500 -0.3636744 -0.3312853 -0.0323261 -0.0096850 -0.0039551 0.0062371 0.0134273 0.0487636 0.1097334 0.1222081 0.2050144 0.2136615 0.2167370 0.2445225 0.2889265 0.3196107 0.3484828 0.3528035 0.3569033 0.3585556 0.4814290 0.4912786 0.5263166 0.5521158 0.7073144 0.7374597 0.7611701 0.7724438 0.7826922 0.8055433 0.8150053 0.8289254 0.8431005 0.8581788 0.8876272 0.9499270 0.9689295 0.9982729 1.0297582 1.0570984 1.1342566 1.1634250 1.1924116 1.2045750 1.2841174 1.3364674 1.3610751 1.3991113 1.4302899 1.4557385 1.5138175 1.5251531 1.6001279 1.6467712 1.6949413 1.7191413 1.7359441 1.7771253 1.7953492 1.8200531 1.8607594 1.8735512 1.8889510 1.9333635 1.9962804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.4 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 814.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1290.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 462.807 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.589 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.39286 0.33333 355 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4896583 -3.4876592 -3.4872214 -3.4852344 -3.4807652 -3.4803235 -2.5396120 -2.5387580 -2.1098052 -2.1097670 -2.1091150 -2.1090974 -2.1087345 -2.1086929 -2.1086201 -2.1085877 -2.1071415 -2.1071326 -1.3721877 -1.3559048 -1.1452708 -1.1448170 -1.1432871 -1.1424800 -1.1267052 -1.1170545 -0.3636669 -0.3312582 -0.0326588 -0.0090089 -0.0037289 0.0059009 0.0134815 0.0486740 0.1092014 0.1209936 0.2065951 0.2138237 0.2165862 0.2444781 0.2888974 0.3197096 0.3482422 0.3527965 0.3565296 0.3585342 0.4826975 0.4916026 0.5273566 0.5534015 0.7071958 0.7401782 0.7600764 0.7729142 0.7802093 0.8019389 0.8156043 0.8299897 0.8398186 0.8562492 0.8839392 0.9551612 0.9663229 0.9840122 1.0307250 1.0598755 1.1418777 1.1685820 1.1937175 1.2241324 1.2909953 1.3445378 1.3651000 1.3949416 1.4311698 1.4522175 1.4802456 1.5005019 1.5985345 1.6448381 1.7031973 1.7222997 1.7453139 1.7782172 1.8001360 1.8253613 1.8505274 1.8953657 1.8994525 1.9448381 1.9920119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 816.820 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1345.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 412.089 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.39286 0.41667 356 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4896578 -3.4876601 -3.4872211 -3.4852345 -3.4807651 -3.4803232 -2.5396121 -2.5387578 -2.1098063 -2.1097783 -2.1091278 -2.1091047 -2.1087411 -2.1087036 -2.1086135 -2.1085788 -2.1071403 -2.1071263 -1.3721880 -1.3559049 -1.1452733 -1.1448116 -1.1432902 -1.1424796 -1.1267085 -1.1170573 -0.3636620 -0.3312381 -0.0328977 -0.0084638 -0.0036030 0.0056420 0.0135195 0.0486077 0.1088113 0.1201330 0.2077252 0.2141033 0.2163191 0.2444450 0.2888754 0.3197800 0.3480720 0.3527891 0.3562525 0.3585221 0.4836537 0.4918371 0.5280625 0.5543989 0.7073533 0.7429052 0.7589015 0.7731207 0.7770718 0.7991135 0.8178709 0.8285247 0.8385777 0.8549477 0.8823274 0.9583483 0.9655106 0.9733825 1.0319475 1.0618016 1.1428865 1.1750298 1.1960053 1.2409079 1.2888557 1.3595970 1.3687919 1.3972969 1.4334874 1.4435412 1.4534661 1.4785117 1.5999016 1.6439452 1.7096076 1.7210867 1.7499246 1.7830469 1.8011748 1.8200034 1.8520052 1.9080078 1.9118360 1.9536536 1.9917031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 762.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1319.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 365.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.39286 0.50000 357 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4896574 -3.4876605 -3.4872206 -3.4852352 -3.4807656 -3.4803224 -2.5396118 -2.5387580 -2.1098136 -2.1097791 -2.1091298 -2.1091070 -2.1087378 -2.1087002 -2.1086114 -2.1085853 -2.1071285 -2.1071243 -1.3721882 -1.3559036 -1.1452744 -1.1448095 -1.1432900 -1.1424765 -1.1267102 -1.1170581 -0.3636599 -0.3312308 -0.0329832 -0.0082538 -0.0035677 0.0055457 0.0135341 0.0485803 0.1086690 0.1198235 0.2081269 0.2142860 0.2161483 0.2444332 0.2888681 0.3198067 0.3480101 0.3527829 0.3561493 0.3585202 0.4840123 0.4919192 0.5283097 0.5547782 0.7074731 0.7441617 0.7583149 0.7732085 0.7756276 0.7980943 0.8195628 0.8268567 0.8385596 0.8544684 0.8818717 0.9598558 0.9664813 0.9679306 1.0324744 1.0625282 1.1426878 1.1773142 1.1973574 1.2491815 1.2847369 1.3686591 1.3697757 1.4090094 1.4197612 1.4367858 1.4519560 1.4676056 1.6008001 1.6437770 1.7128908 1.7195197 1.7499630 1.7878360 1.8018272 1.8135991 1.8551313 1.9118879 1.9170935 1.9570879 1.9898085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 741.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 814.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 425.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.42857 0.00000 358 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4893754 -3.4880272 -3.4868589 -3.4855202 -3.4806914 -3.4803935 -2.5394212 -2.5388468 -2.1097881 -2.1097477 -2.1091149 -2.1091021 -2.1087311 -2.1087068 -2.1085878 -2.1085795 -2.1071026 -2.1070973 -1.3700827 -1.3591553 -1.1448679 -1.1445801 -1.1435372 -1.1428940 -1.1247693 -1.1182239 -0.3560515 -0.3339247 -0.0277771 -0.0090170 -0.0083414 0.0033551 0.0194233 0.0434799 0.1078988 0.1170196 0.2084255 0.2161621 0.2205924 0.2399012 0.2955670 0.3149806 0.3477427 0.3488254 0.3537809 0.3539900 0.4795414 0.4894027 0.5266419 0.5450081 0.7116044 0.7303821 0.7628810 0.7678156 0.7864478 0.8074301 0.8203109 0.8237824 0.8477849 0.8599883 0.9243521 0.9397982 0.9665778 1.0262803 1.0329779 1.0396989 1.1075322 1.1464161 1.1764601 1.1927028 1.2753084 1.3213126 1.3982609 1.4273437 1.4561959 1.4694032 1.5501427 1.5724129 1.6380684 1.6411171 1.6497841 1.6840936 1.7111065 1.7627318 1.7661416 1.7727436 1.8191739 1.8722716 1.9153677 1.9386917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 772.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1318.081 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 426.807 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.42857 0.08333 359 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4893750 -3.4880272 -3.4868589 -3.4855201 -3.4806914 -3.4803943 -2.5394214 -2.5388468 -2.1097984 -2.1097472 -2.1091274 -2.1091052 -2.1087346 -2.1087137 -2.1085927 -2.1085777 -2.1071219 -2.1071120 -1.3700823 -1.3591569 -1.1448708 -1.1445788 -1.1435379 -1.1428978 -1.1247733 -1.1182270 -0.3560462 -0.3339214 -0.0278834 -0.0091613 -0.0080014 0.0033492 0.0194307 0.0434551 0.1077506 0.1167362 0.2087326 0.2161823 0.2206227 0.2399040 0.2955626 0.3150031 0.3476535 0.3488227 0.3537746 0.3538864 0.4798299 0.4895242 0.5269513 0.5452948 0.7115937 0.7308980 0.7627786 0.7680101 0.7860448 0.8067385 0.8200237 0.8241697 0.8472770 0.8592812 0.9185306 0.9444320 0.9663248 1.0202008 1.0307437 1.0418468 1.1133770 1.1530744 1.1757559 1.1928281 1.2780557 1.3219915 1.3985469 1.4245402 1.4550656 1.4690805 1.5471073 1.5634626 1.6277354 1.6366611 1.6620661 1.6814006 1.7171139 1.7623432 1.7651202 1.7878485 1.8233202 1.8735569 1.9092300 1.9367993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 777.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1301.608 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 440.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.42857 0.16667 360 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4893752 -3.4880269 -3.4868591 -3.4855206 -3.4806909 -3.4803944 -2.5394215 -2.5388470 -2.1097979 -2.1097502 -2.1091299 -2.1091079 -2.1087288 -2.1087178 -2.1085963 -2.1085911 -2.1071159 -2.1071090 -1.3700824 -1.3591565 -1.1448730 -1.1445731 -1.1435403 -1.1428951 -1.1247771 -1.1182294 -0.3560317 -0.3339118 -0.0281661 -0.0092844 -0.0073468 0.0033370 0.0194495 0.0433842 0.1073472 0.1159735 0.2095644 0.2162523 0.2206993 0.2399111 0.2955425 0.3150611 0.3474185 0.3488218 0.3535906 0.3537781 0.4806293 0.4898557 0.5277808 0.5460840 0.7117875 0.7324173 0.7626173 0.7685266 0.7848811 0.8044619 0.8192084 0.8254697 0.8457852 0.8573191 0.9097233 0.9504157 0.9653113 1.0068848 1.0284155 1.0450626 1.1271454 1.1694444 1.1744181 1.1933228 1.2859096 1.3243399 1.3992408 1.4174846 1.4515443 1.4680180 1.5360720 1.5414866 1.6143520 1.6327216 1.6767569 1.6788459 1.7246550 1.7651359 1.7744302 1.8103948 1.8376784 1.8737409 1.8971106 1.9348693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 757.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 373.922 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.42857 0.25000 361 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4893747 -3.4880268 -3.4868595 -3.4855208 -3.4806908 -3.4803950 -2.5394217 -2.5388466 -2.1097938 -2.1097537 -2.1091299 -2.1091087 -2.1087415 -2.1087102 -2.1086072 -2.1085980 -2.1071323 -2.1071180 -1.3700811 -1.3591580 -1.1448771 -1.1445634 -1.1435421 -1.1428938 -1.1247822 -1.1182372 -0.3560124 -0.3338986 -0.0285401 -0.0092759 -0.0066316 0.0033136 0.0194779 0.0432858 0.1067974 0.1149528 0.2106654 0.2163900 0.2207669 0.2399241 0.2955194 0.3151406 0.3471057 0.3488146 0.3532022 0.3537673 0.4817360 0.4903001 0.5288864 0.5471882 0.7123326 0.7349156 0.7623728 0.7691522 0.7824970 0.8006389 0.8184595 0.8272065 0.8433257 0.8549437 0.9028962 0.9538760 0.9637173 0.9925405 1.0280587 1.0484139 1.1421564 1.1723737 1.1907939 1.1947735 1.2969117 1.3295575 1.3990440 1.4102903 1.4460069 1.4659347 1.5093579 1.5204528 1.6074585 1.6296949 1.6773174 1.6910603 1.7295850 1.7673161 1.7887331 1.8286167 1.8596044 1.8692408 1.8926220 1.9406291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 767.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 633.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 458.247 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.42857 0.33333 362 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4893746 -3.4880276 -3.4868597 -3.4855209 -3.4806923 -3.4803948 -2.5394221 -2.5388467 -2.1097926 -2.1097668 -2.1091356 -2.1091151 -2.1087464 -2.1087175 -2.1086177 -2.1085929 -2.1071448 -2.1071338 -1.3700810 -1.3591583 -1.1448814 -1.1445566 -1.1435461 -1.1428945 -1.1247892 -1.1182436 -0.3559926 -0.3338858 -0.0289040 -0.0091922 -0.0059987 0.0032796 0.0195074 0.0431853 0.1062499 0.1139576 0.2116997 0.2166201 0.2207781 0.2399369 0.2954949 0.3152182 0.3467940 0.3488072 0.3528016 0.3537589 0.4828632 0.4907342 0.5299541 0.5483309 0.7133077 0.7380379 0.7621039 0.7697415 0.7788233 0.7960970 0.8186040 0.8282947 0.8405891 0.8530281 0.8986838 0.9544890 0.9629272 0.9804199 1.0293362 1.0517467 1.1512856 1.1734869 1.1982035 1.2110114 1.3049616 1.3415755 1.3955577 1.4090638 1.4391905 1.4618034 1.4788996 1.4989016 1.6063630 1.6282690 1.6774662 1.7019330 1.7339757 1.7721671 1.7909077 1.8361781 1.8618482 1.8919814 1.9004026 1.9540536 1.9978336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 835.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1327.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 429.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.42857 0.41667 363 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4893738 -3.4880278 -3.4868588 -3.4855202 -3.4806921 -3.4803943 -2.5394216 -2.5388462 -2.1097802 -2.1097648 -2.1091211 -2.1091091 -2.1087379 -2.1087100 -2.1086098 -2.1085844 -2.1071344 -2.1071236 -1.3700811 -1.3591563 -1.1448770 -1.1445468 -1.1435435 -1.1428891 -1.1247898 -1.1182449 -0.3559781 -0.3338761 -0.0291600 -0.0091022 -0.0055573 0.0032497 0.0195318 0.0431132 0.1058493 0.1132445 0.2123949 0.2168991 0.2207302 0.2399520 0.2954826 0.3152838 0.3465761 0.3488040 0.3525133 0.3537591 0.4837046 0.4910541 0.5307193 0.5492054 0.7144466 0.7410155 0.7619209 0.7702141 0.7749067 0.7923718 0.8197256 0.8279457 0.8390889 0.8519998 0.8965741 0.9536822 0.9635719 0.9719493 1.0309196 1.0542156 1.1533902 1.1758552 1.2031054 1.2271920 1.3054262 1.3618411 1.3941000 1.4113868 1.4274606 1.4513020 1.4604844 1.4819448 1.6076264 1.6280202 1.6778633 1.7092243 1.7379109 1.7752529 1.7883908 1.8268560 1.8766807 1.9089126 1.9146871 1.9682266 1.9921291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1336.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 364.911 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.42857 0.50000 364 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4893736 -3.4880277 -3.4868586 -3.4855206 -3.4806925 -3.4803942 -2.5394213 -2.5388465 -2.1097882 -2.1097501 -2.1091227 -2.1091107 -2.1087471 -2.1087142 -2.1085990 -2.1085967 -2.1071292 -2.1071264 -1.3700814 -1.3591567 -1.1448788 -1.1445476 -1.1435401 -1.1428903 -1.1247916 -1.1182431 -0.3559729 -0.3338725 -0.0292516 -0.0090655 -0.0054023 0.0032398 0.0195423 0.0430834 0.1057024 0.1129859 0.2126297 0.2170338 0.2206916 0.2399602 0.2954776 0.3153056 0.3464941 0.3487988 0.3524057 0.3537576 0.4840157 0.4911665 0.5309896 0.5495291 0.7149727 0.7422927 0.7618631 0.7703875 0.7731115 0.7908692 0.8205219 0.8272393 0.8387766 0.8516203 0.8959696 0.9532563 0.9645858 0.9682536 1.0315584 1.0551266 1.1534211 1.1767080 1.2054761 1.2339193 1.3038326 1.3755308 1.3998470 1.4092257 1.4128977 1.4501903 1.4520982 1.4763283 1.6083868 1.6279793 1.6780206 1.7119890 1.7395979 1.7735158 1.7904585 1.8209669 1.8847701 1.9134569 1.9215507 1.9756032 1.9912147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 772.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1292.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 348.753 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.46429 0.00000 365 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890658 -3.4883879 -3.4865032 -3.4858299 -3.4806169 -3.4804671 -2.5392473 -2.5389584 -2.1097934 -2.1097670 -2.1091275 -2.1091258 -2.1087287 -2.1087146 -2.1085800 -2.1085755 -2.1071120 -2.1071091 -1.3677161 -1.3622326 -1.1444985 -1.1442234 -1.1438280 -1.1433476 -1.1229300 -1.1196228 -0.3490203 -0.3377796 -0.0234567 -0.0138835 -0.0056676 0.0001608 0.0255660 0.0376857 0.1069297 0.1114271 0.2133327 0.2171353 0.2251949 0.2351263 0.3014699 0.3107993 0.3466910 0.3476633 0.3496519 0.3509939 0.4813450 0.4869128 0.5305336 0.5400629 0.7160134 0.7259623 0.7630958 0.7653827 0.7909064 0.8020492 0.8207845 0.8243583 0.8491490 0.8565328 0.9329470 0.9480515 0.9695290 1.0085454 1.0319811 1.0360055 1.1156042 1.1347132 1.1841296 1.1918083 1.2854008 1.3088527 1.4314938 1.4503084 1.4560829 1.5044918 1.5462089 1.5537057 1.6175715 1.6388353 1.6442545 1.6647823 1.7088332 1.7383376 1.7551470 1.7561039 1.8460365 1.8696062 1.9250838 1.9487110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.600 373.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1292.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 469.264 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.46429 0.08333 366 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4890657 -3.4883879 -3.4865032 -3.4858300 -3.4806168 -3.4804672 -2.5392471 -2.5389580 -2.1097898 -2.1097667 -2.1091339 -2.1091242 -2.1087223 -2.1087147 -2.1085926 -2.1085763 -2.1071176 -2.1071053 -1.3677155 -1.3622316 -1.1444978 -1.1442200 -1.1438302 -1.1433468 -1.1229305 -1.1196214 -0.3490143 -0.3377760 -0.0235661 -0.0139560 -0.0054665 0.0002404 0.0255627 0.0376645 0.1067679 0.1111986 0.2135299 0.2172022 0.2252317 0.2351455 0.3014653 0.3108121 0.3466884 0.3475639 0.3496521 0.3508934 0.4815977 0.4870734 0.5308163 0.5403392 0.7162663 0.7264751 0.7631813 0.7655898 0.7901106 0.8011445 0.8210946 0.8245923 0.8485220 0.8557483 0.9299483 0.9480736 0.9702116 1.0050519 1.0306572 1.0360211 1.1214354 1.1409532 1.1837037 1.1919464 1.2878604 1.3102116 1.4289935 1.4464825 1.4574378 1.5031667 1.5440985 1.5490705 1.6139533 1.6320195 1.6474180 1.6587269 1.7156095 1.7370418 1.7581642 1.7749861 1.8484789 1.8709050 1.9183922 1.9434717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 777.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1327.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 495.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.46429 0.16667 367 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4890661 -3.4883869 -3.4865036 -3.4858303 -3.4806166 -3.4804678 -2.5392474 -2.5389580 -2.1097907 -2.1097648 -2.1091306 -2.1091174 -2.1087395 -2.1087112 -2.1085936 -2.1085906 -2.1071238 -2.1071232 -1.3677142 -1.3622334 -1.1445014 -1.1442159 -1.1438289 -1.1433456 -1.1229367 -1.1196266 -0.3489986 -0.3377670 -0.0238560 -0.0141368 -0.0049346 0.0004554 0.0255538 0.0376035 0.1063243 0.1105804 0.2140512 0.2173833 0.2253366 0.2351979 0.3014623 0.3108507 0.3466745 0.3473000 0.3496549 0.3506105 0.4822861 0.4875088 0.5316001 0.5411020 0.7170573 0.7280443 0.7634412 0.7660774 0.7878688 0.7983665 0.8216215 0.8253265 0.8468985 0.8536621 0.9237981 0.9470826 0.9708082 0.9962358 1.0289074 1.0372164 1.1353966 1.1561947 1.1830366 1.1924890 1.2951045 1.3144684 1.4217202 1.4386616 1.4588746 1.4987792 1.5305660 1.5421818 1.6033357 1.6232543 1.6426132 1.6636139 1.7223329 1.7389187 1.7792503 1.8041529 1.8553144 1.8726308 1.9047127 1.9343697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 780.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1306.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 395.430 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.46429 0.25000 368 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4890658 -3.4883874 -3.4865038 -3.4858300 -3.4806166 -3.4804672 -2.5392474 -2.5389580 -2.1097842 -2.1097606 -2.1091345 -2.1091174 -2.1087322 -2.1087253 -2.1086015 -2.1085964 -2.1071194 -2.1071135 -1.3677142 -1.3622332 -1.1445029 -1.1442089 -1.1438293 -1.1433400 -1.1229399 -1.1196331 -0.3489763 -0.3377547 -0.0242359 -0.0143572 -0.0042377 0.0007419 0.0255431 0.0375201 0.1057223 0.1097471 0.2147255 0.2176460 0.2254848 0.2352788 0.3014542 0.3108979 0.3466448 0.3469531 0.3496589 0.3502318 0.4832314 0.4881032 0.5326578 0.5421481 0.7185592 0.7306689 0.7638404 0.7667997 0.7841561 0.7941194 0.8217122 0.8263481 0.8446868 0.8512335 0.9179536 0.9448831 0.9699658 0.9859152 1.0292323 1.0400343 1.1509228 1.1709386 1.1865916 1.1942943 1.3060222 1.3223757 1.4112655 1.4290977 1.4598967 1.4897989 1.5070518 1.5342514 1.5930988 1.6156880 1.6419716 1.6734638 1.7275776 1.7447538 1.7995783 1.8306949 1.8655626 1.8736669 1.8982252 1.9335077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 777.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1327.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 363.890 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.46429 0.33333 369 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4890650 -3.4883873 -3.4865038 -3.4858302 -3.4806173 -3.4804678 -2.5392473 -2.5389578 -2.1097749 -2.1097592 -2.1091232 -2.1091152 -2.1087372 -2.1087194 -2.1085957 -2.1085889 -2.1071356 -2.1071298 -1.3677144 -1.3622321 -1.1444999 -1.1441996 -1.1438296 -1.1433360 -1.1229473 -1.1196400 -0.3489543 -0.3377426 -0.0245989 -0.0145539 -0.0035676 0.0010155 0.0255333 0.0374339 0.1051224 0.1089264 0.2153377 0.2179413 0.2256335 0.2353688 0.3014490 0.3109543 0.3465154 0.3467046 0.3496516 0.3498627 0.4841785 0.4886899 0.5337075 0.5432154 0.7206304 0.7339323 0.7644920 0.7676492 0.7791700 0.7889785 0.8217326 0.8268547 0.8426321 0.8494091 0.9137714 0.9423309 0.9682763 0.9770784 1.0312274 1.0433748 1.1608902 1.1746819 1.1990281 1.2015159 1.3165985 1.3359240 1.4010711 1.4190433 1.4594833 1.4757404 1.4815985 1.5260364 1.5886896 1.6098498 1.6453435 1.6822926 1.7337083 1.7524830 1.8030186 1.8325559 1.8840584 1.8911637 1.9049576 1.9440251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.620 363.890 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1301.608 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 480.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.46429 0.41667 370 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4890645 -3.4883876 -3.4865036 -3.4858303 -3.4806175 -3.4804676 -2.5392471 -2.5389576 -2.1097684 -2.1097612 -2.1091220 -2.1091155 -2.1087322 -2.1087222 -2.1086069 -2.1085891 -2.1071347 -2.1071209 -1.3677146 -1.3622314 -1.1445004 -1.1441934 -1.1438295 -1.1433310 -1.1229497 -1.1196440 -0.3489380 -0.3377334 -0.0248566 -0.0146866 -0.0030842 0.0012076 0.0255268 0.0373692 0.1046847 0.1083337 0.2157354 0.2181915 0.2257448 0.2354405 0.3014446 0.3109943 0.3462853 0.3466566 0.3495373 0.3497120 0.4848762 0.4891115 0.5344641 0.5440093 0.7227170 0.7370201 0.7657004 0.7684889 0.7737952 0.7843138 0.8220066 0.8265632 0.8414352 0.8484132 0.9113992 0.9403714 0.9671303 0.9710641 1.0332816 1.0460203 1.1635482 1.1754953 1.2058595 1.2154539 1.3225310 1.3543514 1.3950255 1.4088997 1.4518657 1.4591825 1.4687722 1.5207471 1.5883373 1.6056073 1.6492118 1.6882384 1.7408465 1.7578946 1.7971630 1.8215531 1.9078177 1.9122248 1.9171910 1.9583918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 827.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1241.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 437.425 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.46429 0.50000 371 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890648 -3.4883881 -3.4865037 -3.4858310 -3.4806187 -3.4804682 -2.5392471 -2.5389582 -2.1097777 -2.1097587 -2.1091318 -2.1091245 -2.1087475 -2.1087379 -2.1086170 -2.1086105 -2.1071417 -2.1071347 -1.3677152 -1.3622325 -1.1445042 -1.1441975 -1.1438310 -1.1433363 -1.1229533 -1.1196459 -0.3489322 -0.3377305 -0.0249512 -0.0147363 -0.0029137 0.0012765 0.0255249 0.0373417 0.1045244 0.1081173 0.2158675 0.2182880 0.2257830 0.2354677 0.3014397 0.3110035 0.3461902 0.3466402 0.3494416 0.3497016 0.4851297 0.4892604 0.5347355 0.5442969 0.7236043 0.7383336 0.7671384 0.7688977 0.7704824 0.7822814 0.8222206 0.8261650 0.8410656 0.8480341 0.9106296 0.9396312 0.9671847 0.9684580 1.0340814 1.0469797 1.1637018 1.1756843 1.2089507 1.2209892 1.3240219 1.3660769 1.3937890 1.4013039 1.4481791 1.4482734 1.4676694 1.5189723 1.5887928 1.6038082 1.6508599 1.6903243 1.7452227 1.7582308 1.7949532 1.8157140 1.9191481 1.9201835 1.9238798 1.9652262 1.9982030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 818.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1227.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 437.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.10714 0.50000 0.00000 372 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4887352 -3.4887352 -3.4861587 -3.4861587 -3.4805416 -3.4805416 -2.5390918 -2.5390918 -2.1097762 -2.1097762 -2.1091267 -2.1091267 -2.1087062 -2.1087062 -2.1085731 -2.1085731 -2.1071019 -2.1071019 -1.3650932 -1.3650932 -1.1441477 -1.1441477 -1.1437979 -1.1437979 -1.1211972 -1.1211972 -0.3428577 -0.3428577 -0.0187735 -0.0187735 -0.0028367 -0.0028367 0.0316806 0.0316806 0.1080749 0.1080749 0.2162215 0.2162215 0.2301912 0.2301912 0.3064746 0.3064746 0.3469414 0.3469414 0.3488892 0.3488892 0.4839906 0.4839906 0.5351452 0.5351452 0.7210226 0.7210226 0.7638858 0.7638858 0.7962277 0.7962277 0.8228382 0.8228382 0.8525444 0.8525444 0.9415987 0.9415987 0.9880368 0.9880368 1.0335137 1.0335137 1.1245368 1.1245368 1.1891420 1.1891420 1.2966543 1.2966543 1.4421798 1.4421798 1.5041178 1.5041178 1.5375170 1.5375170 1.6292641 1.6292641 1.6411658 1.6411658 1.7214887 1.7214887 1.7517984 1.7517984 1.8622948 1.8622948 1.9394865 1.9394865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 829.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1292.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 371.907 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.50000 0.08333 373 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4887353 -3.4887353 -3.4861589 -3.4861589 -3.4805417 -3.4805417 -2.5390920 -2.5390920 -2.1097791 -2.1097791 -2.1091279 -2.1091279 -2.1087171 -2.1087171 -2.1085885 -2.1085885 -2.1071095 -2.1071095 -1.3650931 -1.3650931 -1.1441486 -1.1441486 -1.1437999 -1.1437999 -1.1212014 -1.1212014 -0.3428533 -0.3428533 -0.0188721 -0.0188721 -0.0026871 -0.0026871 0.0316666 0.0316666 0.1078864 0.1078864 0.2163387 0.2163387 0.2302241 0.2302241 0.3064788 0.3064788 0.3469294 0.3469294 0.3487956 0.3487956 0.4841938 0.4841938 0.5354209 0.5354209 0.7214377 0.7214377 0.7640273 0.7640273 0.7952285 0.7952285 0.8231743 0.8231743 0.8517905 0.8517905 0.9401304 0.9401304 0.9869210 0.9869210 1.0325381 1.0325381 1.1304341 1.1304341 1.1890413 1.1890413 1.2986217 1.2986217 1.4392199 1.4392199 1.5034860 1.5034860 1.5355282 1.5355282 1.6237121 1.6237121 1.6393381 1.6393381 1.7226925 1.7226925 1.7641584 1.7641584 1.8640260 1.8640260 1.9328758 1.9328758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 762.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 722.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 459.718 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.50000 0.16667 374 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4887356 -3.4887356 -3.4861595 -3.4861595 -3.4805424 -3.4805424 -2.5390922 -2.5390922 -2.1097810 -2.1097810 -2.1091349 -2.1091349 -2.1087371 -2.1087371 -2.1086009 -2.1086009 -2.1071281 -2.1071281 -1.3650942 -1.3650942 -1.1441535 -1.1441535 -1.1437989 -1.1437989 -1.1212088 -1.1212088 -0.3428404 -0.3428404 -0.0191333 -0.0191333 -0.0022845 -0.0022845 0.0316274 0.0316274 0.1073721 0.1073721 0.2166526 0.2166526 0.2303186 0.2303186 0.3064879 0.3064879 0.3468898 0.3468898 0.3485477 0.3485477 0.4847523 0.4847523 0.5361718 0.5361718 0.7227149 0.7227149 0.7644627 0.7644627 0.7924729 0.7924729 0.8238952 0.8238952 0.8498273 0.8498273 0.9364529 0.9364529 0.9834100 0.9834100 1.0318108 1.0318108 1.1448871 1.1448871 1.1890631 1.1890631 1.3045652 1.3045652 1.4310889 1.4310889 1.5003301 1.5003301 1.5302900 1.5302900 1.6066824 1.6066824 1.6430095 1.6430095 1.7265890 1.7265890 1.7909616 1.7909616 1.8679118 1.8679118 1.9202210 1.9202210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 777.973 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1277.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 458.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.50000 0.25000 375 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4887352 -3.4887352 -3.4861591 -3.4861591 -3.4805417 -3.4805417 -2.5390920 -2.5390920 -2.1097740 -2.1097740 -2.1091224 -2.1091224 -2.1087291 -2.1087291 -2.1085967 -2.1085967 -2.1071173 -2.1071173 -1.3650931 -1.3650931 -1.1441503 -1.1441503 -1.1437894 -1.1437894 -1.1212123 -1.1212123 -0.3428226 -0.3428226 -0.0194670 -0.0194670 -0.0017466 -0.0017466 0.0315769 0.0315769 0.1066767 0.1066767 0.2170686 0.2170686 0.2304613 0.2304613 0.3065121 0.3065121 0.3468198 0.3468198 0.3482412 0.3482412 0.4855208 0.4855208 0.5372120 0.5372120 0.7249818 0.7249818 0.7652030 0.7652030 0.7881903 0.7881903 0.8244911 0.8244911 0.8475681 0.8475681 0.9321585 0.9321585 0.9782079 0.9782079 1.0333475 1.0333475 1.1607820 1.1607820 1.1909628 1.1909628 1.3145088 1.3145088 1.4197976 1.4197976 1.4906601 1.4906601 1.5253372 1.5253372 1.5903701 1.5903701 1.6497859 1.6497859 1.7331643 1.7331643 1.8150916 1.8150916 1.8735550 1.8735550 1.9156424 1.9156424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 369.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.50000 0.33333 376 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4887348 -3.4887348 -3.4861596 -3.4861596 -3.4805426 -3.4805426 -2.5390920 -2.5390920 -2.1097734 -2.1097734 -2.1091249 -2.1091249 -2.1087302 -2.1087302 -2.1085968 -2.1085968 -2.1071373 -2.1071373 -1.3650933 -1.3650933 -1.1441522 -1.1441522 -1.1437837 -1.1437837 -1.1212210 -1.1212210 -0.3428049 -0.3428049 -0.0197855 -0.0197855 -0.0012277 -0.0012277 0.0315226 0.0315226 0.1059867 0.1059867 0.2174607 0.2174607 0.2306158 0.2306158 0.3065321 0.3065321 0.3467085 0.3467085 0.3479685 0.3479685 0.4862760 0.4862760 0.5382471 0.5382471 0.7278713 0.7278713 0.7661737 0.7661737 0.7827235 0.7827235 0.8246001 0.8246001 0.8457153 0.8457153 0.9284840 0.9284840 0.9730879 0.9730879 1.0361446 1.0361446 1.1697413 1.1697413 1.1985144 1.1985144 1.3273926 1.3273926 1.4080119 1.4080119 1.4732933 1.4732933 1.5236962 1.5236962 1.5793262 1.5793262 1.6567999 1.6567999 1.7411006 1.7411006 1.8183027 1.8183027 1.8915640 1.8915640 1.9238651 1.9238651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 757.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1336.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 360.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.50000 0.41667 377 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4887347 -3.4887347 -3.4861597 -3.4861597 -3.4805423 -3.4805423 -2.5390918 -2.5390918 -2.1097623 -2.1097623 -2.1091227 -2.1091227 -2.1087353 -2.1087353 -2.1085982 -2.1085982 -2.1071164 -2.1071164 -1.3650929 -1.3650929 -1.1441500 -1.1441500 -1.1437787 -1.1437787 -1.1212216 -1.1212216 -0.3427918 -0.3427918 -0.0200085 -0.0200085 -0.0008541 -0.0008541 0.0314837 0.0314837 0.1054854 0.1054854 0.2177358 0.2177358 0.2307414 0.2307414 0.3065462 0.3065462 0.3465936 0.3465936 0.3478113 0.3478113 0.4868293 0.4868293 0.5390047 0.5390047 0.7307064 0.7307064 0.7676117 0.7676117 0.7771763 0.7771763 0.8244660 0.8244660 0.8447154 0.8447154 0.9261479 0.9261479 0.9695485 0.9695485 1.0386252 1.0386252 1.1716435 1.1716435 1.2084885 1.2084885 1.3401152 1.3401152 1.3990903 1.3990903 1.4554565 1.4554565 1.5239429 1.5239429 1.5731828 1.5731828 1.6622365 1.6622365 1.7484561 1.7484561 1.8095424 1.8095424 1.9142106 1.9142106 1.9385274 1.9385274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.590 385.012 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1336.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 475.722 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.50000 0.50000 378 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4887344 -3.4887344 -3.4861591 -3.4861591 -3.4805428 -3.4805428 -2.5390914 -2.5390914 -2.1097459 -2.1097459 -2.1091217 -2.1091217 -2.1087348 -2.1087348 -2.1086034 -2.1086034 -2.1071321 -2.1071321 -1.3650932 -1.3650932 -1.1441462 -1.1441462 -1.1437773 -1.1437773 -1.1212230 -1.1212230 -0.3427871 -0.3427871 -0.0200873 -0.0200873 -0.0007176 -0.0007176 0.0314714 0.0314714 0.1053029 0.1053029 0.2178343 0.2178343 0.2307903 0.2307903 0.3065511 0.3065511 0.3465465 0.3465465 0.3477571 0.3477571 0.4870322 0.4870322 0.5392832 0.5392832 0.7319189 0.7319189 0.7689110 0.7689110 0.7741179 0.7741179 0.8243288 0.8243288 0.8444636 0.8444636 0.9253951 0.9253951 0.9682968 0.9682968 1.0395914 1.0395914 1.1717303 1.1717303 1.2127327 1.2127327 1.3459567 1.3459567 1.3957640 1.3957640 1.4473926 1.4473926 1.5242448 1.5242448 1.5711939 1.5711939 1.6643236 1.6643236 1.7517379 1.7517379 1.8047955 1.8047955 1.9235097 1.9235097 1.9475640 1.9475640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 804.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1372.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 464.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.14286 0.00000 379 MATRIX SIZE 888 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4907554 -3.4892793 -3.4855562 -3.4841011 -3.4811277 -3.4799800 -2.5408299 -2.5386024 -2.1099173 -2.1098255 -2.1090688 -2.1090388 -2.1086771 -2.1086293 -2.1086155 -2.1085650 -2.1071752 -2.1071527 -1.3800345 -1.3356196 -1.1473731 -1.1433509 -1.1426536 -1.1412748 -1.1381853 -1.1148022 -0.4086181 -0.3350122 -0.0443740 -0.0250086 -0.0199320 0.0047268 0.0382287 0.0721744 0.1317885 0.1677454 0.1733499 0.2031493 0.2275932 0.2516315 0.2717925 0.3512731 0.3747910 0.3753167 0.3840901 0.3854989 0.4661651 0.5201467 0.5352324 0.5585419 0.7228975 0.7301753 0.7378892 0.7953715 0.7988351 0.8002617 0.8002631 0.8390399 0.8465754 0.8489901 0.8833361 0.9079688 0.9546264 0.9971896 1.0174750 1.0501612 1.0697174 1.0897573 1.2196695 1.2268389 1.2418827 1.2470768 1.3436009 1.4231251 1.4578515 1.4723007 1.5003718 1.5508865 1.5621348 1.6163766 1.6948507 1.6987447 1.6997707 1.7351174 1.7542783 1.7585764 1.8368566 1.8383411 1.9288288 1.9586635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 861.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1342.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 379.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.14286 0.14286 0.08333 380 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907548 -3.4892791 -3.4855564 -3.4841008 -3.4811276 -3.4799801 -2.5408297 -2.5386023 -2.1099184 -2.1098155 -2.1090820 -2.1090441 -2.1086649 -2.1086416 -2.1086265 -2.1085572 -2.1071744 -2.1071519 -1.3800344 -1.3356175 -1.1473737 -1.1433524 -1.1426484 -1.1412792 -1.1381849 -1.1147984 -0.4086801 -0.3348813 -0.0444103 -0.0254304 -0.0199292 0.0047142 0.0383853 0.0721769 0.1322452 0.1661145 0.1748377 0.2030427 0.2277918 0.2516276 0.2717028 0.3513228 0.3749102 0.3756951 0.3840938 0.3854965 0.4662103 0.5186950 0.5345186 0.5602715 0.7242547 0.7308468 0.7380988 0.7942023 0.7977507 0.7993735 0.8012274 0.8328957 0.8491260 0.8504756 0.8835678 0.9074684 0.9552969 0.9898467 1.0279889 1.0495594 1.0688608 1.0887419 1.2115005 1.2225442 1.2472089 1.2593456 1.3449433 1.4243674 1.4585118 1.4713591 1.5008590 1.5522095 1.5583489 1.6155186 1.6675466 1.6892506 1.7304773 1.7308614 1.7542711 1.7630630 1.8304497 1.8384054 1.9288922 1.9546772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 602.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1084.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 326.375 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 4.0 K= 0.14286 0.14286 0.16667 381 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907548 -3.4892794 -3.4855562 -3.4841008 -3.4811282 -3.4799805 -2.5408297 -2.5386026 -2.1099226 -2.1098157 -2.1090829 -2.1090476 -2.1086774 -2.1086577 -2.1086314 -2.1085616 -2.1071715 -2.1071415 -1.3800342 -1.3356182 -1.1473815 -1.1433490 -1.1426486 -1.1412881 -1.1381858 -1.1147938 -0.4088487 -0.3345248 -0.0445197 -0.0265589 -0.0199276 0.0046744 0.0387993 0.0721792 0.1335458 0.1630981 0.1773919 0.2027640 0.2283264 0.2516195 0.2714588 0.3514524 0.3752418 0.3767248 0.3840926 0.3854902 0.4663336 0.5152671 0.5325865 0.5644664 0.7280579 0.7316839 0.7397523 0.7909081 0.7968023 0.7972055 0.8008904 0.8247200 0.8492561 0.8534211 0.8841349 0.9061271 0.9570750 0.9800926 1.0461725 1.0477682 1.0666132 1.0861655 1.1983921 1.2242121 1.2474864 1.2838622 1.3504152 1.4279347 1.4602310 1.4674194 1.5018204 1.5490233 1.5558232 1.6122423 1.6416837 1.6742884 1.7202644 1.7513892 1.7515178 1.7789627 1.8146367 1.8408582 1.9284924 1.9490776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 813.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1360.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 483.657 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.14286 0.25000 382 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907558 -3.4892783 -3.4855563 -3.4841011 -3.4811294 -3.4799795 -2.5408296 -2.5386032 -2.1099470 -2.1098124 -2.1090828 -2.1090451 -2.1086778 -2.1086340 -2.1086108 -2.1085851 -2.1071610 -2.1071581 -1.3800339 -1.3356192 -1.1473933 -1.1433354 -1.1426491 -1.1412982 -1.1381915 -1.1147839 -0.4090770 -0.3340389 -0.0446914 -0.0280373 -0.0199243 0.0046235 0.0393331 0.0721796 0.1354846 0.1598708 0.1798140 0.2024134 0.2290415 0.2516102 0.2711184 0.3516382 0.3757081 0.3781352 0.3840951 0.3854766 0.4665075 0.5114383 0.5299975 0.5693716 0.7307883 0.7335669 0.7439742 0.7871998 0.7929145 0.7951735 0.7996345 0.8198680 0.8494274 0.8527780 0.8848961 0.9042533 0.9596001 0.9726058 1.0450948 1.0636888 1.0645059 1.0832205 1.1897942 1.2279532 1.2477355 1.3048791 1.3633891 1.4333176 1.4571193 1.4624221 1.5024117 1.5408227 1.5607743 1.6047056 1.6221470 1.6561112 1.7091946 1.7450510 1.7560423 1.7955248 1.8027322 1.8496087 1.9247019 1.9511973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 813.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1309.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 399.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.14286 0.14286 0.33333 383 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907555 -3.4892780 -3.4855563 -3.4841011 -3.4811294 -3.4799796 -2.5408294 -2.5386032 -2.1099492 -2.1098018 -2.1090919 -2.1090503 -2.1086696 -2.1086421 -2.1086165 -2.1085860 -2.1071653 -2.1071396 -1.3800334 -1.3356191 -1.1473993 -1.1433275 -1.1426487 -1.1413110 -1.1381957 -1.1147706 -0.4093029 -0.3335535 -0.0448954 -0.0294376 -0.0199197 0.0045714 0.0398330 0.0721818 0.1377350 0.1568121 0.1817594 0.2020693 0.2297390 0.2515984 0.2707737 0.3518255 0.3761858 0.3795567 0.3840995 0.3854668 0.4666952 0.5082551 0.5274592 0.5736800 0.7288926 0.7397823 0.7489724 0.7843438 0.7883781 0.7908850 0.7996412 0.8182908 0.8491395 0.8495106 0.8859171 0.9023529 0.9622740 0.9674789 1.0421346 1.0609694 1.0791388 1.0814668 1.1848520 1.2330208 1.2478940 1.3201270 1.3827262 1.4393528 1.4394923 1.4643322 1.5046063 1.5389008 1.5658669 1.5915744 1.6045898 1.6425214 1.7000561 1.7377295 1.7548126 1.7776762 1.8220032 1.8644047 1.9171447 1.9617317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 772.785 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1287.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 375.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.14286 0.14286 0.41667 384 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907551 -3.4892777 -3.4855556 -3.4841008 -3.4811286 -3.4799794 -2.5408285 -2.5386032 -2.1099469 -2.1097665 -2.1090796 -2.1090522 -2.1086515 -2.1086225 -2.1086017 -2.1085854 -2.1071716 -2.1071321 -1.3800327 -1.3356181 -1.1474020 -1.1433134 -1.1426427 -1.1413139 -1.1381958 -1.1147624 -0.4094668 -0.3331988 -0.0450652 -0.0304125 -0.0199143 0.0045370 0.0401808 0.0721842 0.1397574 0.1543636 0.1830210 0.2018283 0.2302418 0.2515906 0.2705221 0.3519689 0.3765525 0.3805957 0.3841001 0.3854689 0.4668405 0.5062229 0.5256280 0.5765704 0.7271117 0.7450868 0.7524054 0.7837015 0.7843430 0.7874279 0.7999679 0.8183374 0.8445296 0.8495967 0.8867136 0.9010956 0.9643790 0.9645265 1.0397577 1.0591595 1.0794442 1.0896598 1.1824455 1.2377160 1.2479460 1.3327321 1.3948529 1.4250716 1.4447041 1.4653737 1.5125976 1.5388250 1.5696709 1.5719557 1.5922689 1.6364470 1.6942061 1.7327417 1.7529872 1.7645180 1.8341225 1.8806518 1.9077719 1.9745086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.580 405.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1305.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 492.125 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.075 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.14286 0.50000 385 MATRIX SIZE 890 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4907553 -3.4892773 -3.4855551 -3.4841013 -3.4811299 -3.4799777 -2.5408283 -2.5386032 -2.1099475 -2.1097799 -2.1090854 -2.1090679 -2.1086708 -2.1086220 -2.1086211 -2.1086006 -2.1071567 -2.1071534 -1.3800332 -1.3356166 -1.1474009 -1.1433098 -1.1426496 -1.1413218 -1.1382004 -1.1147557 -0.4095269 -0.3330693 -0.0451339 -0.0307623 -0.0199154 0.0045274 0.0403054 0.0721828 0.1406457 0.1533436 0.1834521 0.2017467 0.2304226 0.2515868 0.2704269 0.3520231 0.3766840 0.3809673 0.3840943 0.3854671 0.4668923 0.5055274 0.5249606 0.5775806 0.7263627 0.7472971 0.7534927 0.7825179 0.7845151 0.7856158 0.8000596 0.8185351 0.8422601 0.8495638 0.8868012 0.9006606 0.9635589 0.9651474 1.0388306 1.0584243 1.0790671 1.0929412 1.1817352 1.2396271 1.2479237 1.3396344 1.3921658 1.4246924 1.4467963 1.4655909 1.5241897 1.5321594 1.5618297 1.5709593 1.5881145 1.6348467 1.6921258 1.7311504 1.7521978 1.7593800 1.8381552 1.8918427 1.8994589 1.9803721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 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) : 2.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 796.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 473.952 Mflops Seclr4(Backtransform (CPU)) : 0.020 881.128 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.17857 0.00000 386 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907687 -3.4889590 -3.4858814 -3.4840951 -3.4810915 -3.4800131 -2.5406817 -2.5385889 -2.1099133 -2.1097927 -2.1090747 -2.1090729 -2.1086732 -2.1086409 -2.1086227 -2.1085580 -2.1071665 -2.1071598 -1.3794916 -1.3380390 -1.1475506 -1.1437617 -1.1428494 -1.1412774 -1.1364677 -1.1144901 -0.4036525 -0.3332774 -0.0451352 -0.0229386 -0.0150450 0.0051071 0.0317986 0.0721818 0.1335946 0.1702543 0.1714231 0.2048123 0.2159294 0.2548235 0.2691859 0.3492864 0.3670824 0.3741688 0.3799935 0.3822027 0.4682066 0.5210082 0.5210399 0.5544822 0.7257563 0.7310862 0.7397831 0.7893405 0.8006203 0.8041237 0.8132589 0.8393085 0.8482794 0.8494611 0.8831919 0.9131372 0.9687621 0.9999349 1.0200293 1.0604655 1.0783356 1.0796083 1.2032232 1.2132742 1.2368400 1.2503037 1.3613823 1.4131854 1.4422634 1.4795276 1.5227975 1.5633899 1.5736051 1.6178142 1.6942581 1.6945663 1.7021429 1.7451634 1.7536758 1.7639777 1.8263064 1.8411933 1.9567456 1.9713695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 565.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1103.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 346.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.14286 0.17857 0.08333 387 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907690 -3.4889594 -3.4858807 -3.4840952 -3.4810912 -3.4800131 -2.5406818 -2.5385890 -2.1099154 -2.1098049 -2.1090758 -2.1090589 -2.1086782 -2.1086336 -2.1086150 -2.1085614 -2.1071620 -2.1071570 -1.3794911 -1.3380400 -1.1475527 -1.1437591 -1.1428517 -1.1412786 -1.1364677 -1.1144877 -0.4037040 -0.3331695 -0.0451716 -0.0232730 -0.0150478 0.0050923 0.0319399 0.0721820 0.1338462 0.1674644 0.1741831 0.2046856 0.2161561 0.2548220 0.2690875 0.3493287 0.3671954 0.3744742 0.3799948 0.3821998 0.4682535 0.5186454 0.5217868 0.5559115 0.7262768 0.7315535 0.7408462 0.7892141 0.7999378 0.8039435 0.8123056 0.8352566 0.8451536 0.8543017 0.8831168 0.9128590 0.9685363 0.9933690 1.0310255 1.0598778 1.0771044 1.0788909 1.1999680 1.2080139 1.2421381 1.2584523 1.3621393 1.4146327 1.4426914 1.4791291 1.5228979 1.5648939 1.5695571 1.6176366 1.6671330 1.6868797 1.7309242 1.7415093 1.7558130 1.7668140 1.8235457 1.8351768 1.9532651 1.9711020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 785.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 777.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 571.594 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.14286 0.17857 0.16667 388 MATRIX SIZE 891 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907695 -3.4889596 -3.4858811 -3.4840953 -3.4810924 -3.4800129 -2.5406817 -2.5385899 -2.1099364 -2.1097957 -2.1090888 -2.1090707 -2.1086959 -2.1086441 -2.1086248 -2.1085749 -2.1071581 -2.1071394 -1.3794911 -1.3380416 -1.1475636 -1.1437537 -1.1428534 -1.1412838 -1.1364750 -1.1144867 -0.4038442 -0.3328752 -0.0452811 -0.0241749 -0.0150518 0.0050557 0.0323111 0.0721809 0.1345542 0.1642905 0.1772560 0.2043625 0.2167527 0.2548071 0.2688055 0.3494492 0.3674952 0.3752990 0.3800013 0.3821924 0.4683845 0.5155591 0.5207870 0.5595351 0.7263821 0.7337093 0.7443104 0.7884644 0.7989486 0.8020442 0.8097182 0.8272051 0.8444083 0.8574886 0.8829552 0.9118154 0.9678552 0.9857541 1.0502960 1.0581774 1.0743873 1.0770026 1.1906422 1.2073119 1.2430919 1.2806547 1.3653465 1.4184164 1.4439775 1.4774997 1.5217985 1.5598631 1.5689915 1.6167875 1.6434667 1.6678270 1.7292127 1.7567601 1.7596789 1.7740230 1.8165020 1.8264531 1.9480297 1.9706189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1174.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 749.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 587.474 Mflops Seclr4(Backtransform (CPU)) : 0.020 891.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.17857 0.25000 389 MATRIX SIZE 890 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907691 -3.4889593 -3.4858812 -3.4840954 -3.4810934 -3.4800129 -2.5406815 -2.5385901 -2.1099469 -2.1097854 -2.1090873 -2.1090686 -2.1086838 -2.1086410 -2.1086260 -2.1085786 -2.1071653 -2.1071389 -1.3794910 -1.3380408 -1.1475738 -1.1437435 -1.1428505 -1.1412973 -1.1364760 -1.1144777 -0.4040341 -0.3324735 -0.0454434 -0.0253592 -0.0150522 0.0050030 0.0327954 0.0721828 0.1355812 0.1613842 0.1799677 0.2039653 0.2175268 0.2547922 0.2684213 0.3496217 0.3679181 0.3764159 0.3800192 0.3821792 0.4685861 0.5127530 0.5186085 0.5640394 0.7245163 0.7383834 0.7498683 0.7867423 0.7971678 0.7988849 0.8058854 0.8215701 0.8436678 0.8581317 0.8831011 0.9099060 0.9666472 0.9816241 1.0551692 1.0653166 1.0734866 1.0781275 1.1837726 1.2090623 1.2423268 1.3030563 1.3739288 1.4225532 1.4460546 1.4732892 1.5162042 1.5530762 1.5746171 1.6143264 1.6274760 1.6431360 1.7184677 1.7519149 1.7625153 1.7841295 1.8063951 1.8394824 1.9440635 1.9716445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 930.485 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 531.706 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.17857 0.33333 390 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907691 -3.4889586 -3.4858810 -3.4840951 -3.4810928 -3.4800124 -2.5406813 -2.5385896 -2.1099383 -2.1097842 -2.1090888 -2.1090569 -2.1086614 -2.1086365 -2.1086239 -2.1085817 -2.1071670 -2.1071269 -1.3794904 -1.3380394 -1.1475801 -1.1437332 -1.1428497 -1.1413051 -1.1364706 -1.1144665 -0.4042223 -0.3320724 -0.0456266 -0.0264885 -0.0150505 0.0049499 0.0332556 0.0721865 0.1367044 0.1589561 0.1821026 0.2036125 0.2182645 0.2547787 0.2680294 0.3497970 0.3683525 0.3775242 0.3800347 0.3821703 0.4688028 0.5108271 0.5160438 0.5682092 0.7217192 0.7443314 0.7558764 0.7843289 0.7910698 0.7998591 0.8017991 0.8193462 0.8416210 0.8572673 0.8834820 0.9076451 0.9650624 0.9805127 1.0517445 1.0658284 1.0715207 1.0931069 1.1798496 1.2121844 1.2412914 1.3191197 1.3893942 1.4233178 1.4483196 1.4668934 1.5100659 1.5536666 1.5799265 1.6076851 1.6107050 1.6252364 1.7109300 1.7423019 1.7579518 1.7719833 1.8157308 1.8647727 1.9388697 1.9761817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1283.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 478.863 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.17857 0.41667 391 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907685 -3.4889584 -3.4858807 -3.4840950 -3.4810926 -3.4800122 -2.5406807 -2.5385897 -2.1099371 -2.1097654 -2.1090825 -2.1090559 -2.1086504 -2.1086312 -2.1086183 -2.1085796 -2.1071714 -2.1071356 -1.3794901 -1.3380386 -1.1475845 -1.1437250 -1.1428441 -1.1413099 -1.1364698 -1.1144613 -0.4043591 -0.3317795 -0.0457735 -0.0272837 -0.0150482 0.0049108 0.0335774 0.0721880 0.1376123 0.1572862 0.1834765 0.2033715 0.2187840 0.2547679 0.2677404 0.3499272 0.3686764 0.3783292 0.3800382 0.3821661 0.4689696 0.5099502 0.5138823 0.5711261 0.7193231 0.7495442 0.7603050 0.7819858 0.7868574 0.7985339 0.8013414 0.8190217 0.8383321 0.8562788 0.8839183 0.9059125 0.9637580 0.9808032 1.0489783 1.0649101 1.0699427 1.1050214 1.1778706 1.2155757 1.2404446 1.3286405 1.4033972 1.4210094 1.4485248 1.4644101 1.5104001 1.5566025 1.5783582 1.5886394 1.6034964 1.6214821 1.7073370 1.7348896 1.7534130 1.7586672 1.8255721 1.8900712 1.9309741 1.9814948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 576.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.112 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.17857 0.50000 392 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907690 -3.4889587 -3.4858811 -3.4840950 -3.4810934 -3.4800109 -2.5406809 -2.5385897 -2.1099427 -2.1097749 -2.1090894 -2.1090536 -2.1086633 -2.1086326 -2.1086156 -2.1085807 -2.1071425 -2.1071394 -1.3794908 -1.3380391 -1.1475865 -1.1437261 -1.1428456 -1.1413129 -1.1364680 -1.1144576 -0.4044089 -0.3316724 -0.0458318 -0.0275696 -0.0150489 0.0048997 0.0336923 0.0721891 0.1379677 0.1566772 0.1839455 0.2032886 0.2189706 0.2547646 0.2676324 0.3499815 0.3687933 0.3786225 0.3800309 0.3821601 0.4690282 0.5097990 0.5129632 0.5721715 0.7183474 0.7516915 0.7619167 0.7806979 0.7857886 0.7972236 0.8020812 0.8192153 0.8364549 0.8559290 0.8840596 0.9052556 0.9632552 0.9810976 1.0479141 1.0645802 1.0693226 1.1092491 1.1772685 1.2171040 1.2400934 1.3323128 1.4050074 1.4230314 1.4478711 1.4647887 1.5134174 1.5572768 1.5684726 1.5877275 1.6009832 1.6206984 1.7064588 1.7323036 1.7519887 1.7529204 1.8293410 1.9044808 1.9237257 1.9822729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 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) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 969.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 409.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.14286 0.21429 0.00000 393 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907408 -3.4886211 -3.4862262 -3.4841319 -3.4810487 -3.4800529 -2.5405116 -2.5385804 -2.1099206 -2.1097757 -2.1090992 -2.1090810 -2.1087019 -2.1086594 -2.1086239 -2.1085632 -2.1071598 -2.1071564 -1.3787940 -1.3408123 -1.1475671 -1.1442112 -1.1429939 -1.1413283 -1.1346669 -1.1142929 -0.3977860 -0.3314905 -0.0453348 -0.0206901 -0.0097532 0.0053018 0.0253952 0.0712447 0.1330137 0.1711651 0.1721148 0.2051402 0.2064879 0.2588815 0.2660226 0.3446470 0.3612577 0.3724149 0.3767450 0.3782360 0.4709101 0.5066765 0.5211735 0.5524413 0.7211745 0.7314596 0.7474863 0.7824317 0.8030282 0.8072578 0.8245769 0.8301859 0.8504598 0.8591181 0.8815382 0.9126772 0.9937666 0.9996785 1.0235619 1.0678801 1.0749306 1.0901296 1.1897813 1.2006033 1.2296793 1.2603099 1.3754022 1.4009386 1.4202436 1.4805369 1.5471238 1.5809529 1.5918581 1.6320113 1.6849559 1.6881649 1.6944460 1.7414968 1.7612229 1.7838238 1.8240894 1.8458797 1.9636392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1301.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1405.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 393.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.232 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.21429 0.08333 394 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907415 -3.4886208 -3.4862263 -3.4841319 -3.4810490 -3.4800527 -2.5405115 -2.5385800 -2.1099169 -2.1097773 -2.1090898 -2.1090867 -2.1087014 -2.1086600 -2.1086131 -2.1085752 -2.1071573 -2.1071340 -1.3787935 -1.3408128 -1.1475682 -1.1442100 -1.1429929 -1.1413280 -1.1346660 -1.1142896 -0.3978258 -0.3314072 -0.0453773 -0.0209294 -0.0097556 0.0052948 0.0255029 0.0712489 0.1330672 0.1682108 0.1751596 0.2051097 0.2066171 0.2588762 0.2659226 0.3446951 0.3613334 0.3726290 0.3767550 0.3782310 0.4709573 0.5061141 0.5207772 0.5534774 0.7209910 0.7320404 0.7489320 0.7824232 0.8028669 0.8066731 0.8229886 0.8296478 0.8474654 0.8608890 0.8805734 0.9134446 0.9866093 1.0013777 1.0321930 1.0682766 1.0730881 1.0896675 1.1884933 1.1969847 1.2359333 1.2638545 1.3762886 1.4012628 1.4217915 1.4804588 1.5461555 1.5815915 1.5882519 1.6315399 1.6614440 1.6798975 1.7213275 1.7454352 1.7570262 1.7867852 1.8187176 1.8421241 1.9578122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 936.794 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1561.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 393.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.232 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.21429 0.16667 395 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907416 -3.4886208 -3.4862264 -3.4841318 -3.4810494 -3.4800524 -2.5405113 -2.5385803 -2.1099189 -2.1097778 -2.1090897 -2.1090859 -2.1087028 -2.1086602 -2.1086109 -2.1085758 -2.1071560 -2.1071364 -1.3787938 -1.3408130 -1.1475751 -1.1442029 -1.1429928 -1.1413318 -1.1346668 -1.1142871 -0.3979344 -0.3311786 -0.0454938 -0.0215683 -0.0097622 0.0052749 0.0257905 0.0712554 0.1332193 0.1651144 0.1785006 0.2050424 0.2069489 0.2588602 0.2656436 0.3448279 0.3615484 0.3732096 0.3767837 0.3782220 0.4711092 0.5047911 0.5195837 0.5562811 0.7198866 0.7342287 0.7530363 0.7821214 0.8026834 0.8041814 0.8194820 0.8266393 0.8436146 0.8628092 0.8788403 0.9146406 0.9775045 1.0015230 1.0469659 1.0662402 1.0741933 1.0885724 1.1846577 1.1945524 1.2407236 1.2783613 1.3787909 1.4024472 1.4264779 1.4798789 1.5403988 1.5750431 1.5890573 1.6299524 1.6421847 1.6615002 1.7347066 1.7514070 1.7628220 1.7882954 1.8074731 1.8360793 1.9504730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.700 331.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 480.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 873.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.21429 0.25000 396 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907413 -3.4886208 -3.4862260 -3.4841314 -3.4810499 -3.4800523 -2.5405112 -2.5385800 -2.1099200 -2.1097716 -2.1090843 -2.1090700 -2.1086872 -2.1086539 -2.1086106 -2.1085720 -2.1071567 -2.1071363 -1.3787932 -1.3408125 -1.1475833 -1.1441900 -1.1429915 -1.1413426 -1.1346615 -1.1142793 -0.3980817 -0.3308668 -0.0456629 -0.0224097 -0.0097685 0.0052424 0.0261709 0.0712669 0.1334451 0.1624588 0.1814749 0.2049757 0.2073776 0.2588435 0.2652587 0.3450173 0.3618499 0.3739892 0.3768208 0.3782104 0.4713296 0.5033866 0.5177708 0.5600584 0.7174605 0.7384899 0.7589781 0.7810221 0.7989785 0.8031402 0.8155482 0.8223597 0.8410203 0.8633715 0.8778259 0.9148866 0.9705504 1.0014525 1.0517151 1.0631086 1.0829732 1.0916356 1.1815849 1.1947727 1.2398094 1.2985354 1.3842295 1.4040523 1.4343120 1.4778759 1.5248649 1.5702486 1.5949555 1.6255051 1.6272298 1.6434602 1.7253703 1.7577685 1.7684940 1.7830478 1.8008960 1.8455448 1.9469674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1795.454 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1228.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 486.269 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.21429 0.33333 397 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907409 -3.4886209 -3.4862264 -3.4841320 -3.4810496 -3.4800520 -2.5405112 -2.5385805 -2.1099427 -2.1097769 -2.1090949 -2.1090751 -2.1086674 -2.1086606 -2.1086297 -2.1085719 -2.1071701 -2.1071288 -1.3787932 -1.3408145 -1.1475951 -1.1441857 -1.1429893 -1.1413517 -1.1346686 -1.1142737 -0.3982282 -0.3305559 -0.0458467 -0.0232170 -0.0097729 0.0052023 0.0265352 0.0712730 0.1336919 0.1604046 0.1838254 0.2049285 0.2077896 0.2588216 0.2648646 0.3452085 0.3621518 0.3747678 0.3768374 0.3781900 0.4715667 0.5023629 0.5157955 0.5638089 0.7144129 0.7441380 0.7649692 0.7787802 0.7928482 0.8041651 0.8121589 0.8196618 0.8375878 0.8631152 0.8777362 0.9139083 0.9658091 1.0021031 1.0473263 1.0629280 1.0829977 1.1079357 1.1800904 1.1965105 1.2374053 1.3138763 1.3955767 1.4051408 1.4440572 1.4723114 1.5079663 1.5710090 1.5969580 1.6070239 1.6213170 1.6360140 1.7199680 1.7477986 1.7636891 1.7706718 1.8095236 1.8706573 1.9452057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1232.623 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1377.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 585.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 889.111 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.21429 0.41667 398 MATRIX SIZE 889 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907414 -3.4886207 -3.4862261 -3.4841320 -3.4810496 -3.4800521 -2.5405110 -2.5385805 -2.1099414 -2.1097623 -2.1090956 -2.1090767 -2.1086753 -2.1086410 -2.1086316 -2.1085862 -2.1071698 -2.1071388 -1.3787923 -1.3408144 -1.1476003 -1.1441777 -1.1429870 -1.1413586 -1.1346702 -1.1142688 -0.3983349 -0.3303286 -0.0459901 -0.0237876 -0.0097751 0.0051721 0.0267955 0.0712779 0.1338850 0.1590974 0.1853343 0.2049057 0.2080840 0.2588058 0.2645735 0.3453552 0.3623749 0.3753467 0.3768154 0.3781824 0.4717500 0.5018398 0.5142527 0.5665588 0.7118783 0.7496328 0.7688313 0.7758039 0.7894053 0.8043059 0.8111656 0.8190697 0.8329678 0.8627926 0.8779118 0.9125985 0.9630464 1.0033277 1.0428501 1.0630432 1.0819610 1.1213145 1.1795291 1.1990475 1.2353570 1.3209763 1.4036495 1.4129702 1.4525755 1.4626385 1.5001563 1.5689645 1.5814769 1.6087297 1.6164655 1.6330816 1.7208531 1.7370459 1.7494283 1.7660113 1.8187098 1.8975452 1.9431034 1.9917326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1595.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 544.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.21429 0.50000 399 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907407 -3.4886201 -3.4862261 -3.4841318 -3.4810492 -3.4800508 -2.5405105 -2.5385801 -2.1099373 -2.1097460 -2.1090862 -2.1090762 -2.1086614 -2.1086268 -2.1086144 -2.1085791 -2.1071409 -2.1071259 -1.3787907 -1.3408134 -1.1475984 -1.1441703 -1.1429836 -1.1413564 -1.1346694 -1.1142592 -0.3983734 -0.3302452 -0.0460416 -0.0239903 -0.0097727 0.0051650 0.0268906 0.0712807 0.1339626 0.1586489 0.1858562 0.2049024 0.2081903 0.2588030 0.2644694 0.3454169 0.3624640 0.3755763 0.3767931 0.3781796 0.4718205 0.5016997 0.5136692 0.5675777 0.7109315 0.7521638 0.7700911 0.7739412 0.7889122 0.8037154 0.8116395 0.8197301 0.8301178 0.8627114 0.8781458 0.9120334 0.9621603 1.0040058 1.0411019 1.0630962 1.0815872 1.1262047 1.1794529 1.2003752 1.2345753 1.3227485 1.4036202 1.4216729 1.4551520 1.4574990 1.4993091 1.5616563 1.5795469 1.6107148 1.6145034 1.6319974 1.7268525 1.7280468 1.7438807 1.7639860 1.8223305 1.9119386 1.9404919 1.9828048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1434.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 509.974 Mflops Seclr4(Backtransform (CPU)) : 0.420 41.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.14286 0.25000 0.00000 400 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906714 -3.4882678 -3.4865866 -3.4842100 -3.4809985 -3.4800991 -2.5403242 -2.5385781 -2.1099063 -2.1097405 -2.1091028 -2.1090824 -2.1087115 -2.1086614 -2.1086175 -2.1085754 -2.1071474 -2.1071435 -1.3779238 -1.3438481 -1.1474341 -1.1445988 -1.1431269 -1.1414322 -1.1328058 -1.1142524 -0.3911487 -0.3298493 -0.0449488 -0.0183216 -0.0041245 0.0050773 0.0192230 0.0694753 0.1296152 0.1671458 0.1759391 0.1992651 0.2082495 0.2624270 0.2637463 0.3381962 0.3570121 0.3699411 0.3736809 0.3742175 0.4737768 0.4944534 0.5206096 0.5504852 0.7158288 0.7319624 0.7552031 0.7761332 0.8051109 0.8098381 0.8215141 0.8337797 0.8510508 0.8649816 0.8830487 0.9120443 0.9965757 1.0160089 1.0326792 1.0704012 1.0779215 1.0995209 1.1841016 1.1947260 1.2210738 1.2750773 1.3691629 1.4005418 1.4051018 1.4727650 1.5683310 1.5999625 1.6164034 1.6559726 1.6713648 1.6722995 1.6873793 1.7375282 1.7680399 1.8083574 1.8298300 1.8531050 1.9786826 1.9883317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1448.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1287.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 485.519 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.25000 0.08333 401 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906713 -3.4882679 -3.4865873 -3.4842101 -3.4809996 -3.4800986 -2.5403242 -2.5385782 -2.1099018 -2.1097501 -2.1091039 -2.1090880 -2.1087164 -2.1086765 -2.1086154 -2.1085753 -2.1071509 -2.1071270 -1.3779237 -1.3438470 -1.1474382 -1.1445961 -1.1431284 -1.1414327 -1.1328073 -1.1142526 -0.3911766 -0.3297899 -0.0449972 -0.0184639 -0.0041268 0.0050932 0.0192765 0.0694767 0.1295603 0.1657250 0.1775532 0.1993695 0.2081749 0.2623272 0.2637356 0.3382419 0.3570553 0.3700707 0.3736798 0.3742209 0.4738296 0.4941876 0.5204472 0.5512476 0.7153757 0.7324549 0.7567510 0.7761835 0.8052365 0.8090488 0.8199496 0.8337002 0.8497662 0.8656150 0.8797771 0.9141157 0.9894783 1.0222598 1.0343771 1.0726191 1.0755161 1.0993422 1.1834264 1.1927656 1.2283477 1.2752122 1.3720666 1.3964583 1.4093860 1.4729009 1.5660817 1.5965244 1.6150793 1.6513484 1.6530815 1.6710854 1.7101280 1.7413236 1.7626122 1.8115299 1.8244070 1.8516455 1.9668418 1.9950093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1550.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1342.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 392.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.281 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.25000 0.16667 402 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906718 -3.4882681 -3.4865865 -3.4842098 -3.4809998 -3.4800983 -2.5403241 -2.5385782 -2.1099028 -2.1097555 -2.1091063 -2.1090882 -2.1087159 -2.1086713 -2.1086056 -2.1085771 -2.1071552 -2.1071308 -1.3779235 -1.3438467 -1.1474441 -1.1445903 -1.1431298 -1.1414357 -1.1328062 -1.1142492 -0.3912524 -0.3296264 -0.0451325 -0.0188343 -0.0041315 0.0051273 0.0194268 0.0694871 0.1294103 0.1630673 0.1807373 0.1996627 0.2079531 0.2620663 0.2637185 0.3383843 0.3571846 0.3704167 0.3736764 0.3742392 0.4739792 0.4935570 0.5199089 0.5533980 0.7138500 0.7343580 0.7609551 0.7761777 0.8057054 0.8063802 0.8162428 0.8322472 0.8473506 0.8667729 0.8738185 0.9176337 0.9795838 1.0242095 1.0411216 1.0695527 1.0823698 1.0991843 1.1821663 1.1911511 1.2395089 1.2795336 1.3791727 1.3911485 1.4163830 1.4732018 1.5547435 1.5867858 1.6170230 1.6349627 1.6423099 1.6684277 1.7326494 1.7421600 1.7637094 1.8106444 1.8136801 1.8501970 1.9540770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 378.507 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.14286 0.25000 0.25000 403 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906714 -3.4882684 -3.4865868 -3.4842095 -3.4810006 -3.4800979 -2.5403240 -2.5385782 -2.1099066 -2.1097600 -2.1090962 -2.1090890 -2.1086866 -2.1086745 -2.1086174 -2.1085709 -2.1071618 -2.1071333 -1.3779236 -1.3438466 -1.1474531 -1.1445801 -1.1431252 -1.1414449 -1.1328069 -1.1142455 -0.3913557 -0.3294032 -0.0453242 -0.0193208 -0.0041347 0.0051593 0.0196298 0.0695013 0.1292175 0.1605289 0.1840072 0.2000939 0.2076051 0.2617084 0.2636937 0.3385819 0.3573575 0.3708828 0.3736606 0.3742542 0.4742039 0.4928810 0.5189849 0.5564915 0.7113002 0.7381238 0.7665116 0.7755670 0.8010673 0.8068856 0.8125477 0.8289946 0.8448020 0.8669355 0.8703670 0.9198525 0.9714679 1.0224801 1.0431745 1.0656460 1.0937161 1.1048936 1.1816911 1.1911363 1.2426802 1.2926685 1.3856166 1.3898709 1.4255497 1.4733936 1.5307883 1.5811146 1.6140950 1.6224027 1.6363341 1.6671475 1.7276594 1.7508548 1.7730533 1.7900178 1.8158129 1.8581047 1.9477268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.630 369.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1550.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 477.172 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.25000 0.33333 404 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906716 -3.4882685 -3.4865866 -3.4842099 -3.4810004 -3.4800981 -2.5403239 -2.5385785 -2.1099164 -2.1097605 -2.1090944 -2.1090852 -2.1086790 -2.1086685 -2.1086203 -2.1085786 -2.1071639 -2.1071225 -1.3779232 -1.3438465 -1.1474633 -1.1445692 -1.1431248 -1.1414507 -1.1328084 -1.1142411 -0.3914586 -0.3291804 -0.0455229 -0.0197824 -0.0041383 0.0051747 0.0198339 0.0695105 0.1290355 0.1585434 0.1867378 0.2005752 0.2071820 0.2613457 0.2636670 0.3387888 0.3575335 0.3713561 0.3736419 0.3742334 0.4744400 0.4923964 0.5178974 0.5597511 0.7084102 0.7434897 0.7704673 0.7746698 0.7955823 0.8069278 0.8117947 0.8256961 0.8406969 0.8661244 0.8701940 0.9202474 0.9654784 1.0218013 1.0394481 1.0645532 1.0945376 1.1230876 1.1825379 1.1920205 1.2406139 1.3055451 1.3873027 1.3989362 1.4360859 1.4733139 1.5050190 1.5711273 1.5989993 1.6266237 1.6341539 1.6658090 1.7226035 1.7492821 1.7689294 1.7786497 1.8197580 1.8788995 1.9447694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1372.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1346.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 587.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.25000 0.41667 405 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906719 -3.4882684 -3.4865866 -3.4842096 -3.4809998 -3.4800982 -2.5403239 -2.5385784 -2.1099200 -2.1097545 -2.1090971 -2.1090848 -2.1086813 -2.1086560 -2.1086290 -2.1085817 -2.1071609 -2.1071350 -1.3779210 -1.3438476 -1.1474689 -1.1445660 -1.1431206 -1.1414576 -1.1328108 -1.1142375 -0.3915339 -0.3290178 -0.0456745 -0.0201060 -0.0041399 0.0051780 0.0199830 0.0695186 0.1289085 0.1572927 0.1885451 0.2009857 0.2068024 0.2610758 0.2636480 0.3389472 0.3576606 0.3717061 0.3736294 0.3741949 0.4746286 0.4921564 0.5170149 0.5622445 0.7061023 0.7491543 0.7690573 0.7749010 0.7935983 0.8045648 0.8156236 0.8231854 0.8351865 0.8664055 0.8703118 0.9196041 0.9617628 1.0236227 1.0337974 1.0645754 1.0940396 1.1376126 1.1845016 1.1931828 1.2381067 1.3104542 1.3908114 1.4120531 1.4447950 1.4707632 1.4872539 1.5523731 1.5968726 1.6255666 1.6370646 1.6640433 1.7226758 1.7407485 1.7561996 1.7780425 1.8244600 1.9040243 1.9431964 1.9859992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 551.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.25000 0.50000 406 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906720 -3.4882678 -3.4865864 -3.4842097 -3.4810000 -3.4800969 -2.5403236 -2.5385781 -2.1099202 -2.1097527 -2.1090946 -2.1090838 -2.1086881 -2.1086368 -2.1086132 -2.1085813 -2.1071407 -2.1071261 -1.3779208 -1.3438473 -1.1474667 -1.1445627 -1.1431190 -1.1414554 -1.1328118 -1.1142309 -0.3915609 -0.3289581 -0.0457308 -0.0202221 -0.0041388 0.0051797 0.0200399 0.0695217 0.1288653 0.1568662 0.1891742 0.2011572 0.2066465 0.2609788 0.2636424 0.3390079 0.3577139 0.3718420 0.3736260 0.3741690 0.4746966 0.4920911 0.5166767 0.5631838 0.7052490 0.7521014 0.7672587 0.7746744 0.7939323 0.8033131 0.8200937 0.8206601 0.8319368 0.8667529 0.8702839 0.9191948 0.9605241 1.0267355 1.0293566 1.0646822 1.0938073 1.1427821 1.1857941 1.1938095 1.2370810 1.3108999 1.3924152 1.4206304 1.4481191 1.4651629 1.4842088 1.5428074 1.5974817 1.6242825 1.6390148 1.6630997 1.7248992 1.7343689 1.7530069 1.7766550 1.8267453 1.9179090 1.9422849 1.9761236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1448.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 568.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.28571 0.00000 407 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905615 -3.4879048 -3.4869587 -3.4843284 -3.4809453 -3.4801500 -2.5401260 -2.5385874 -2.1098758 -2.1097396 -2.1091073 -2.1090934 -2.1087245 -2.1086994 -2.1086026 -2.1085831 -2.1071459 -2.1071419 -1.3768626 -1.3470518 -1.1471909 -1.1448773 -1.1432787 -1.1415985 -1.1309181 -1.1144197 -0.3839019 -0.3285810 -0.0439599 -0.0159147 0.0017706 0.0039545 0.0137144 0.0669381 0.1243632 0.1573072 0.1821055 0.1998137 0.2101811 0.2585017 0.2692742 0.3313913 0.3533274 0.3667254 0.3687333 0.3719671 0.4763612 0.4849039 0.5195377 0.5481198 0.7114882 0.7325663 0.7618184 0.7708312 0.8047778 0.8117792 0.8164558 0.8396627 0.8508703 0.8632353 0.8910527 0.9129430 0.9922718 1.0222641 1.0524549 1.0734021 1.0775841 1.1061577 1.1915150 1.1959262 1.2117671 1.2951124 1.3546600 1.3842412 1.4168408 1.4622343 1.5837883 1.6153544 1.6438033 1.6508441 1.6591200 1.6770744 1.6857122 1.7419309 1.7729461 1.8264507 1.8437260 1.8624719 1.9733554 1.9852973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 952.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 425.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.9 K= 0.14286 0.28571 0.08333 408 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905613 -3.4879049 -3.4869581 -3.4843283 -3.4809440 -3.4801500 -2.5401261 -2.5385871 -2.1098727 -2.1097420 -2.1091092 -2.1090905 -2.1087202 -2.1086864 -2.1085954 -2.1085787 -2.1071375 -2.1071168 -1.3768618 -1.3470516 -1.1471910 -1.1448734 -1.1432779 -1.1415973 -1.1309162 -1.1144164 -0.3839182 -0.3285419 -0.0440175 -0.0159550 0.0017715 0.0040141 0.0136927 0.0669407 0.1242795 0.1566339 0.1830069 0.1998548 0.2100983 0.2584217 0.2692680 0.3314421 0.3533533 0.3667881 0.3687298 0.3719652 0.4764112 0.4848228 0.5195793 0.5487133 0.7109599 0.7330249 0.7632184 0.7711478 0.8049311 0.8110162 0.8152855 0.8395439 0.8503929 0.8638466 0.8855525 0.9163518 0.9875389 1.0264412 1.0503089 1.0733464 1.0807026 1.1059673 1.1907636 1.1949844 1.2199086 1.2928863 1.3584790 1.3838953 1.4171175 1.4625510 1.5804284 1.6052068 1.6405176 1.6443762 1.6534330 1.6827753 1.7031523 1.7419556 1.7685003 1.8297398 1.8411108 1.8621038 1.9737635 1.9787274 1.9903518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 962.714 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1506.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 425.901 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.459 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.14286 0.28571 0.16667 409 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905606 -3.4879053 -3.4869588 -3.4843284 -3.4809450 -3.4801495 -2.5401260 -2.5385873 -2.1098738 -2.1097553 -2.1091132 -2.1090885 -2.1087161 -2.1086887 -2.1086181 -2.1085753 -2.1071402 -2.1071270 -1.3768627 -1.3470514 -1.1471982 -1.1448677 -1.1432802 -1.1416007 -1.1309165 -1.1144184 -0.3839628 -0.3284370 -0.0441782 -0.0160703 0.0017735 0.0041642 0.0136331 0.0669459 0.1240539 0.1549880 0.1852910 0.1999534 0.2098573 0.2581934 0.2692417 0.3315742 0.3534111 0.3669438 0.3687170 0.3719446 0.4765460 0.4846397 0.5195929 0.5504184 0.7093556 0.7346534 0.7664675 0.7720345 0.8049052 0.8088029 0.8124373 0.8382578 0.8501778 0.8648848 0.8754889 0.9213961 0.9789485 1.0289567 1.0478491 1.0699625 1.0944618 1.1056364 1.1891735 1.1950376 1.2363388 1.2894296 1.3659990 1.3838668 1.4189171 1.4633712 1.5626820 1.5903587 1.6260906 1.6384849 1.6552425 1.6901930 1.7267897 1.7378833 1.7677442 1.8239193 1.8386961 1.8651328 1.9579493 1.9802415 1.9975932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1453.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1246.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 397.643 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.28571 0.25000 410 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905608 -3.4879055 -3.4869588 -3.4843282 -3.4809458 -3.4801496 -2.5401262 -2.5385874 -2.1098760 -2.1097570 -2.1091144 -2.1090885 -2.1087153 -2.1086897 -2.1086212 -2.1085760 -2.1071513 -2.1071316 -1.3768626 -1.3470521 -1.1472072 -1.1448575 -1.1432801 -1.1416106 -1.1309172 -1.1144160 -0.3840236 -0.3282936 -0.0444038 -0.0162121 0.0017776 0.0043479 0.0135621 0.0669544 0.1237491 0.1530664 0.1881520 0.2000491 0.2094952 0.2578803 0.2692107 0.3317633 0.3534916 0.3671482 0.3686994 0.3719114 0.4767428 0.4844878 0.5194290 0.5529506 0.7070333 0.7379902 0.7683154 0.7747898 0.8014132 0.8077534 0.8101746 0.8353461 0.8508252 0.8635478 0.8688291 0.9247478 0.9707655 1.0234752 1.0495409 1.0665650 1.1038035 1.1165471 1.1880442 1.1961200 1.2498257 1.2910682 1.3695870 1.3885634 1.4238437 1.4647914 1.5328727 1.5766456 1.6125289 1.6355620 1.6604767 1.6944833 1.7287717 1.7438558 1.7737096 1.8054234 1.8433438 1.8714831 1.9474645 1.9780538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 747.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 579.589 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.28571 0.33333 411 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905612 -3.4879054 -3.4869585 -3.4843279 -3.4809453 -3.4801499 -2.5401261 -2.5385872 -2.1098778 -2.1097530 -2.1091112 -2.1090874 -2.1086933 -2.1086846 -2.1086206 -2.1085795 -2.1071524 -2.1071230 -1.3768618 -1.3470518 -1.1472161 -1.1448455 -1.1432779 -1.1416137 -1.1309160 -1.1144122 -0.3840839 -0.3281503 -0.0446323 -0.0163335 0.0017835 0.0045047 0.0135038 0.0669624 0.1234499 0.1514016 0.1908854 0.2000688 0.2090808 0.2575619 0.2691814 0.3319635 0.3535782 0.3673526 0.3686793 0.3718625 0.4769595 0.4844400 0.5190888 0.5557075 0.7046567 0.7429309 0.7671843 0.7779026 0.7969043 0.8049495 0.8125635 0.8321625 0.8490824 0.8602634 0.8684787 0.9260076 0.9641199 1.0172392 1.0513979 1.0641301 1.1032894 1.1382104 1.1877449 1.1980353 1.2539318 1.2975746 1.3715153 1.3980551 1.4313154 1.4674644 1.5030093 1.5546034 1.6086293 1.6335525 1.6651088 1.6965356 1.7247847 1.7462316 1.7756832 1.7920384 1.8472762 1.8856809 1.9412035 1.9722858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 538.140 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.28571 0.41667 412 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905614 -3.4879055 -3.4869577 -3.4843274 -3.4809449 -3.4801492 -2.5401257 -2.5385870 -2.1098689 -2.1097378 -2.1091012 -2.1090928 -2.1086894 -2.1086680 -2.1086177 -2.1085745 -2.1071440 -2.1071161 -1.3768593 -1.3470511 -1.1472207 -1.1448369 -1.1432704 -1.1416163 -1.1309174 -1.1144064 -0.3841281 -0.3280454 -0.0448029 -0.0164120 0.0017881 0.0046059 0.0134695 0.0669685 0.1232373 0.1503010 0.1929105 0.1999894 0.2087353 0.2573260 0.2691607 0.3321167 0.3536431 0.3675008 0.3686722 0.3718133 0.4771285 0.4844711 0.5187380 0.5578711 0.7028844 0.7484908 0.7642686 0.7778516 0.7963419 0.8017764 0.8170844 0.8292497 0.8442513 0.8608223 0.8685634 0.9259399 0.9597410 1.0136709 1.0518754 1.0629753 1.1027884 1.1541863 1.1883684 1.2009700 1.2534979 1.2994979 1.3766533 1.4104973 1.4378318 1.4719106 1.4778527 1.5318893 1.6098143 1.6319049 1.6671676 1.6990002 1.7238211 1.7373970 1.7762661 1.7876212 1.8473073 1.9069467 1.9374539 1.9630584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1195.565 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1622.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.28571 0.50000 413 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905611 -3.4879057 -3.4869575 -3.4843275 -3.4809450 -3.4801489 -2.5401256 -2.5385872 -2.1098683 -2.1097357 -2.1090958 -2.1090851 -2.1086888 -2.1086596 -2.1086180 -2.1085763 -2.1071304 -2.1071161 -1.3768595 -1.3470508 -1.1472205 -1.1448332 -1.1432709 -1.1416160 -1.1309185 -1.1144066 -0.3841442 -0.3280069 -0.0448638 -0.0164391 0.0017894 0.0046385 0.0134603 0.0669694 0.1231615 0.1499196 0.1936791 0.1999197 0.2085972 0.2572380 0.2691567 0.3321758 0.3536691 0.3675529 0.3686654 0.3717926 0.4771981 0.4844940 0.5185927 0.5587058 0.7022251 0.7517078 0.7619847 0.7770358 0.7981103 0.7993175 0.8203804 0.8271995 0.8417422 0.8615088 0.8684945 0.9257276 0.9582088 1.0126472 1.0517692 1.0627207 1.1025816 1.1596468 1.1888752 1.2029514 1.2529347 1.2986045 1.3795306 1.4193116 1.4402251 1.4642056 1.4763958 1.5210787 1.6110667 1.6310790 1.6674552 1.7007201 1.7275285 1.7276804 1.7814289 1.7822161 1.8472148 1.9191981 1.9361592 1.9565533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 540.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.00000 414 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904108 -3.4875365 -3.4873356 -3.4844851 -3.4808845 -3.4802063 -2.5399228 -2.5386104 -2.1098527 -2.1097313 -2.1091063 -2.1090986 -2.1087132 -2.1087103 -2.1085930 -2.1085813 -2.1071326 -2.1071033 -1.3755894 -1.3503393 -1.1468650 -1.1450128 -1.1434531 -1.1418331 -1.1290183 -1.1148072 -0.3762391 -0.3279224 -0.0423483 -0.0135053 0.0010568 0.0078652 0.0097018 0.0636918 0.1185165 0.1453378 0.1895570 0.2035669 0.2123582 0.2543817 0.2752846 0.3249158 0.3500221 0.3627789 0.3637596 0.3694857 0.4780494 0.4782523 0.5183990 0.5452324 0.7088897 0.7329231 0.7667891 0.7671179 0.8006420 0.8131904 0.8172337 0.8393070 0.8499881 0.8622201 0.9009970 0.9155745 0.9882217 1.0238013 1.0632705 1.0694829 1.0811588 1.1138475 1.1986880 1.2006994 1.2162298 1.3183222 1.3448522 1.3740734 1.4272832 1.4531831 1.5903619 1.6131204 1.6415564 1.6529484 1.6618582 1.6806905 1.7020463 1.7503132 1.7900508 1.8295618 1.8614620 1.8713885 1.9238968 1.9555590 1.9857971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 984.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1543.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 532.668 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.08333 415 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904107 -3.4875362 -3.4873356 -3.4844849 -3.4808840 -3.4802064 -2.5399229 -2.5386104 -2.1098453 -2.1097325 -2.1091101 -2.1090952 -2.1087202 -2.1086965 -2.1085994 -2.1085772 -2.1071296 -2.1071132 -1.3755902 -1.3503390 -1.1468656 -1.1450093 -1.1434546 -1.1418338 -1.1290158 -1.1148065 -0.3762452 -0.3279010 -0.0424193 -0.0134646 0.0011444 0.0078680 0.0096228 0.0636919 0.1184406 0.1449177 0.1901661 0.2035737 0.2122819 0.2543159 0.2752753 0.3249614 0.3500257 0.3627926 0.3637514 0.3694713 0.4779881 0.4783762 0.5185618 0.5457290 0.7083763 0.7333480 0.7660895 0.7693197 0.8005637 0.8125330 0.8163657 0.8396549 0.8491848 0.8629609 0.8941658 0.9199764 0.9846615 1.0252718 1.0569776 1.0705060 1.0886380 1.1137672 1.1983803 1.2041148 1.2198741 1.3146371 1.3489735 1.3750477 1.4265863 1.4535015 1.5852224 1.6008151 1.6354500 1.6424918 1.6795926 1.6861142 1.7079384 1.7469059 1.7872486 1.8359404 1.8610218 1.8697816 1.9232985 1.9581187 1.9799749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 544.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.16667 416 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904106 -3.4875365 -3.4873361 -3.4844850 -3.4808848 -3.4802065 -2.5399229 -2.5386106 -2.1098458 -2.1097350 -2.1091115 -2.1090970 -2.1087202 -2.1087026 -2.1086166 -2.1085838 -2.1071360 -2.1071128 -1.3755909 -1.3503390 -1.1468717 -1.1450040 -1.1434557 -1.1418372 -1.1290179 -1.1148082 -0.3762620 -0.3278435 -0.0426170 -0.0133542 0.0013802 0.0078749 0.0094007 0.0636884 0.1182380 0.1438204 0.1918110 0.2035742 0.2120580 0.2541300 0.2752486 0.3250839 0.3500298 0.3628165 0.3637239 0.3694232 0.4779776 0.4785774 0.5189351 0.5471502 0.7070274 0.7349551 0.7658561 0.7731948 0.7998569 0.8106884 0.8143321 0.8399320 0.8479328 0.8645443 0.8825066 0.9255467 0.9770730 1.0236162 1.0506916 1.0707807 1.1048570 1.1144017 1.1969617 1.2083439 1.2338035 1.3085601 1.3548596 1.3788534 1.4256048 1.4544967 1.5618448 1.5836707 1.6233263 1.6391565 1.6916951 1.6960131 1.7250812 1.7404174 1.7859528 1.8373879 1.8558672 1.8767407 1.9228474 1.9569698 1.9776066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.25000 417 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904113 -3.4875367 -3.4873359 -3.4844846 -3.4808854 -3.4802069 -2.5399235 -2.5386105 -2.1098483 -2.1097415 -2.1091117 -2.1090938 -2.1087293 -2.1087007 -2.1086189 -2.1085697 -2.1071502 -2.1071270 -1.3755902 -1.3503415 -1.1468809 -1.1449953 -1.1434558 -1.1418465 -1.1290180 -1.1148093 -0.3762849 -0.3277648 -0.0428872 -0.0131878 0.0016946 0.0078862 0.0090882 0.0636839 0.1179614 0.1424254 0.1940429 0.2035180 0.2117203 0.2538723 0.2752161 0.3252581 0.3500399 0.3628393 0.3636798 0.3693590 0.4781108 0.4787695 0.5193057 0.5492498 0.7052721 0.7380567 0.7653288 0.7775534 0.7971805 0.8084650 0.8130291 0.8386671 0.8483427 0.8660656 0.8716550 0.9292030 0.9689868 1.0149687 1.0513880 1.0701380 1.1096832 1.1313536 1.1948629 1.2111302 1.2527647 1.3043912 1.3571072 1.3860833 1.4266723 1.4563697 1.5294048 1.5630542 1.6173742 1.6367864 1.6949414 1.7058379 1.7363618 1.7426572 1.7861611 1.8226162 1.8620078 1.8838451 1.9254474 1.9446340 1.9949115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 921.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 561.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.33333 418 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904116 -3.4875368 -3.4873357 -3.4844843 -3.4808850 -3.4802062 -2.5399233 -2.5386102 -2.1098597 -2.1097420 -2.1091139 -2.1090845 -2.1087236 -2.1086845 -2.1086182 -2.1085884 -2.1071392 -2.1071145 -1.3755881 -1.3503412 -1.1468893 -1.1449855 -1.1434520 -1.1418491 -1.1290179 -1.1148051 -0.3763079 -0.3276860 -0.0431564 -0.0130014 0.0020033 0.0078994 0.0087626 0.0636805 0.1176895 0.1411312 0.1963550 0.2033440 0.2113297 0.2536095 0.2751850 0.3254427 0.3500533 0.3628625 0.3636343 0.3692848 0.4783692 0.4789138 0.5195246 0.5515413 0.7037209 0.7425870 0.7638175 0.7801941 0.7933897 0.8060709 0.8147128 0.8361586 0.8502008 0.8621688 0.8679854 0.9308234 0.9619705 1.0062527 1.0546367 1.0687897 1.1084176 1.1549479 1.1924781 1.2149884 1.2661395 1.3024424 1.3594228 1.3953119 1.4303988 1.4600058 1.4977218 1.5374160 1.6169923 1.6356877 1.6922360 1.7165109 1.7324468 1.7553392 1.7813411 1.8106009 1.8751461 1.8860718 1.9273951 1.9352171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1429.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 554.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.32143 0.41667 419 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904111 -3.4875367 -3.4873355 -3.4844845 -3.4808850 -3.4802062 -2.5399230 -2.5386102 -2.1098573 -2.1097383 -2.1091128 -2.1090834 -2.1087134 -2.1086848 -2.1086125 -2.1085769 -2.1071396 -2.1071228 -1.3755882 -1.3503416 -1.1468929 -1.1449780 -1.1434502 -1.1418474 -1.1290178 -1.1148062 -0.3763242 -0.3276284 -0.0433522 -0.0128546 0.0022232 0.0079177 0.0085103 0.0636778 0.1174929 0.1402383 0.1982221 0.2030335 0.2110004 0.2534154 0.2751605 0.3255801 0.3500647 0.3628674 0.3635994 0.3692302 0.4786605 0.4789631 0.5195932 0.5533390 0.7027218 0.7477995 0.7609910 0.7792444 0.7920454 0.8040265 0.8184878 0.8334353 0.8520110 0.8562846 0.8686538 0.9310977 0.9571347 1.0010126 1.0575987 1.0671718 1.1072944 1.1732659 1.1900096 1.2214334 1.2689651 1.2999751 1.3658170 1.4074050 1.4342248 1.4621375 1.4743582 1.5125977 1.6194468 1.6354002 1.6879968 1.7255202 1.7299940 1.7548543 1.7799860 1.8060463 1.8747851 1.9016228 1.9242599 1.9302080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.32143 0.50000 420 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904109 -3.4875363 -3.4873362 -3.4844843 -3.4808854 -3.4802053 -2.5399229 -2.5386100 -2.1098569 -2.1097468 -2.1091156 -2.1090945 -2.1087034 -2.1086842 -2.1086129 -2.1085748 -2.1071289 -2.1071190 -1.3755885 -1.3503409 -1.1468923 -1.1449755 -1.1434509 -1.1418479 -1.1290180 -1.1148058 -0.3763303 -0.3276070 -0.0434255 -0.0127985 0.0023015 0.0079287 0.0084142 0.0636769 0.1174215 0.1399219 0.1990061 0.2028211 0.2108700 0.2533434 0.2751529 0.3256277 0.3500689 0.3628661 0.3635881 0.3692112 0.4788584 0.4788999 0.5195988 0.5540180 0.7023837 0.7510102 0.7587005 0.7780808 0.7921293 0.8032486 0.8208199 0.8318664 0.8527459 0.8540360 0.8688784 0.9310332 0.9553934 0.9993781 1.0589139 1.0662750 1.1068741 1.1807466 1.1880488 1.2261055 1.2673782 1.2983140 1.3696448 1.4176205 1.4358831 1.4498426 1.4774250 1.4988641 1.6211717 1.6350964 1.6859849 1.7240316 1.7389204 1.7455803 1.7839526 1.8036332 1.8734307 1.9114556 1.9211776 1.9280275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1183.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1405.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 551.760 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.256 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.00000 421 MATRIX SIZE 877 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902227 -3.4877145 -3.4871664 -3.4846773 -3.4808205 -3.4802674 -2.5397209 -2.5386509 -2.1098193 -2.1097396 -2.1091062 -2.1090885 -2.1087195 -2.1087177 -2.1086005 -2.1085810 -2.1071181 -2.1071059 -1.3740913 -1.3536317 -1.1464856 -1.1450072 -1.1436637 -1.1421405 -1.1271208 -1.1154353 -0.3683862 -0.3281098 -0.0401068 -0.0111254 -0.0036766 0.0072193 0.0140879 0.0597822 0.1130607 0.1337863 0.1974193 0.2081763 0.2148865 0.2501635 0.2815121 0.3189559 0.3472987 0.3581195 0.3593598 0.3664177 0.4736288 0.4790373 0.5177985 0.5418608 0.7081980 0.7323199 0.7651184 0.7697522 0.7969920 0.8141299 0.8201656 0.8333627 0.8485994 0.8633638 0.9115101 0.9196766 0.9850778 1.0236541 1.0611736 1.0618495 1.0871301 1.1246728 1.1894634 1.2051857 1.2438482 1.3310177 1.3463175 1.3819173 1.4358552 1.4482440 1.5861496 1.5921250 1.6471466 1.6555813 1.6668626 1.6748667 1.7360649 1.7466365 1.8210319 1.8241859 1.8558774 1.8669401 1.8779765 1.9377992 1.9895972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1063.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1425.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 541.351 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.08333 422 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902229 -3.4877144 -3.4871663 -3.4846771 -3.4808201 -3.4802670 -2.5397210 -2.5386509 -2.1098193 -2.1097415 -2.1091033 -2.1090888 -2.1087220 -2.1087029 -2.1085921 -2.1085800 -2.1071186 -2.1071070 -1.3740915 -1.3536317 -1.1464866 -1.1450051 -1.1436630 -1.1421391 -1.1271204 -1.1154363 -0.3683842 -0.3281008 -0.0401945 -0.0110237 -0.0036226 0.0071561 0.0140948 0.0597770 0.1130027 0.1334853 0.1978553 0.2081600 0.2148322 0.2501128 0.2815051 0.3189978 0.3472864 0.3581161 0.3593279 0.3663979 0.4737098 0.4790572 0.5180239 0.5423007 0.7078384 0.7328928 0.7646504 0.7713370 0.7968689 0.8135966 0.8193068 0.8338403 0.8480139 0.8638558 0.9042340 0.9245569 0.9819323 1.0230733 1.0524843 1.0664526 1.0944094 1.1259327 1.1936575 1.2053346 1.2457331 1.3296651 1.3476817 1.3833328 1.4345851 1.4484515 1.5772034 1.5868496 1.6375600 1.6443526 1.6795861 1.6912799 1.7359240 1.7438455 1.8147710 1.8371762 1.8573325 1.8675288 1.8750074 1.9375481 1.9849667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1191.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1414.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 558.972 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.16667 423 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902233 -3.4877140 -3.4871665 -3.4846774 -3.4808201 -3.4802680 -2.5397212 -2.5386509 -2.1098174 -2.1097406 -2.1091099 -2.1090886 -2.1087298 -2.1087135 -2.1086065 -2.1085835 -2.1071238 -2.1071080 -1.3740915 -1.3536343 -1.1464898 -1.1450004 -1.1436627 -1.1421423 -1.1271228 -1.1154380 -0.3683791 -0.3280762 -0.0404340 -0.0107429 -0.0034821 0.0069776 0.0141120 0.0597618 0.1128434 0.1326789 0.1990528 0.2081021 0.2146655 0.2499742 0.2814801 0.3191097 0.3472431 0.3581028 0.3592329 0.3663397 0.4739345 0.4791098 0.5185975 0.5435284 0.7070000 0.7347017 0.7640287 0.7746825 0.7960090 0.8120915 0.8172042 0.8350669 0.8464824 0.8650061 0.8931501 0.9297235 0.9747166 1.0169687 1.0471668 1.0683973 1.1087831 1.1309143 1.1975769 1.2114846 1.2520433 1.3273731 1.3499149 1.3867662 1.4321712 1.4489570 1.5525044 1.5721586 1.6259750 1.6394593 1.6892445 1.7189134 1.7332240 1.7431428 1.8120266 1.8422875 1.8634712 1.8688562 1.8752391 1.9389286 1.9779619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 533.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.35714 0.25000 424 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902229 -3.4877142 -3.4871662 -3.4846773 -3.4808203 -3.4802679 -2.5397211 -2.5386508 -2.1098156 -2.1097407 -2.1091052 -2.1090831 -2.1087390 -2.1087065 -2.1086136 -2.1085680 -2.1071253 -2.1071139 -1.3740911 -1.3536344 -1.1464961 -1.1449886 -1.1436625 -1.1421434 -1.1271240 -1.1154384 -0.3683719 -0.3280427 -0.0407546 -0.0103355 -0.0033145 0.0067313 0.0141373 0.0597412 0.1126311 0.1316184 0.2007282 0.2079864 0.2144018 0.2497820 0.2814455 0.3192677 0.3471900 0.3580819 0.3591063 0.3662614 0.4742835 0.4791850 0.5192881 0.5453008 0.7061494 0.7378708 0.7632703 0.7782111 0.7933976 0.8100058 0.8157874 0.8365258 0.8449148 0.8660696 0.8830416 0.9330490 0.9666015 1.0053637 1.0484529 1.0693625 1.1153576 1.1479040 1.1956893 1.2226858 1.2634777 1.3257325 1.3515179 1.3907921 1.4312999 1.4501849 1.5207991 1.5496445 1.6223920 1.6361881 1.6959691 1.7341972 1.7411826 1.7437353 1.8088214 1.8317550 1.8615244 1.8727961 1.8972809 1.9352507 1.9866840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 570.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.33333 425 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902234 -3.4877143 -3.4871666 -3.4846778 -3.4808214 -3.4802682 -2.5397214 -2.5386510 -2.1098264 -2.1097348 -2.1091106 -2.1090866 -2.1087527 -2.1086981 -2.1086195 -2.1085892 -2.1071360 -2.1071342 -1.3740894 -1.3536362 -1.1465076 -1.1449824 -1.1436596 -1.1421520 -1.1271284 -1.1154418 -0.3683651 -0.3280095 -0.0410745 -0.0099012 -0.0031785 0.0064784 0.0141586 0.0597184 0.1124204 0.1305997 0.2025076 0.2077829 0.2140748 0.2495857 0.2814106 0.3194304 0.3471369 0.3580424 0.3589698 0.3661793 0.4746750 0.4792606 0.5198646 0.5471803 0.7056567 0.7422107 0.7618261 0.7803179 0.7892975 0.8073541 0.8170357 0.8368049 0.8444406 0.8658008 0.8762156 0.9346141 0.9593804 0.9949759 1.0515063 1.0698642 1.1150502 1.1712876 1.1937560 1.2316696 1.2737599 1.3248131 1.3548687 1.3959057 1.4327607 1.4535399 1.4879584 1.5232331 1.6232578 1.6354530 1.6970161 1.7349796 1.7445656 1.7616317 1.8014443 1.8139661 1.8700925 1.8821812 1.9119003 1.9280889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1283.619 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1359.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 574.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.41667 426 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4902229 -3.4877151 -3.4871666 -3.4846786 -3.4808214 -3.4802674 -2.5397215 -2.5386509 -2.1098317 -2.1097426 -2.1091287 -2.1091031 -2.1087345 -2.1087061 -2.1086167 -2.1085839 -2.1071401 -2.1071232 -1.3740896 -1.3536358 -1.1465120 -1.1449770 -1.1436628 -1.1421507 -1.1271316 -1.1154427 -0.3683597 -0.3279849 -0.0413047 -0.0095564 -0.0031021 0.0062909 0.0141741 0.0597022 0.1122668 0.1298791 0.2039831 0.2074954 0.2137828 0.2494383 0.2813803 0.3195503 0.3471007 0.3580069 0.3588764 0.3661219 0.4749870 0.4793180 0.5202211 0.5486286 0.7056537 0.7470474 0.7594120 0.7793767 0.7870872 0.8051377 0.8199777 0.8356170 0.8453030 0.8636622 0.8736620 0.9350067 0.9543133 0.9887765 1.0539029 1.0701150 1.1137224 1.1851896 1.1979910 1.2418568 1.2713915 1.3246873 1.3631670 1.4051764 1.4346199 1.4548575 1.4635163 1.4976682 1.6266138 1.6358137 1.6950228 1.7279912 1.7570710 1.7772581 1.7873214 1.8016458 1.8759176 1.8971474 1.9148284 1.9227953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.35714 0.50000 427 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902229 -3.4877153 -3.4871668 -3.4846786 -3.4808215 -3.4802669 -2.5397216 -2.5386510 -2.1098312 -2.1097533 -2.1091228 -2.1091023 -2.1087339 -2.1087069 -2.1086078 -2.1085801 -2.1071259 -2.1071216 -1.3740899 -1.3536359 -1.1465114 -1.1449736 -1.1436650 -1.1421470 -1.1271332 -1.1154447 -0.3683582 -0.3279757 -0.0413895 -0.0094248 -0.0030793 0.0062232 0.0141798 0.0596963 0.1122111 0.1296205 0.2046173 0.2073052 0.2136603 0.2493825 0.2813750 0.3195959 0.3470925 0.3579887 0.3588426 0.3661030 0.4751056 0.4793417 0.5203358 0.5491776 0.7057275 0.7499329 0.7574808 0.7781067 0.7869379 0.8042630 0.8216695 0.8347246 0.8458819 0.8623434 0.8732542 0.9350057 0.9524716 0.9868277 1.0547852 1.0701682 1.1131264 1.1864100 1.2035738 1.2559600 1.2584341 1.3248390 1.3683636 1.4171833 1.4351738 1.4356775 1.4754880 1.4779281 1.6288432 1.6359094 1.6936602 1.7246965 1.7716676 1.7716941 1.7892092 1.7916585 1.8782666 1.9074912 1.9108411 1.9205329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 533.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.39286 0.00000 428 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899999 -3.4880894 -3.4867993 -3.4849051 -3.4807532 -3.4803319 -2.5395259 -2.5387116 -2.1098073 -2.1097479 -2.1091058 -2.1090968 -2.1087315 -2.1087260 -2.1085827 -2.1085791 -2.1071104 -2.1070990 -1.3723514 -1.3568623 -1.1460783 -1.1448662 -1.1439084 -1.1425095 -1.1252640 -1.1162979 -0.3605972 -0.3293464 -0.0372356 -0.0091420 -0.0087659 0.0052011 0.0203672 0.0552526 0.1087147 0.1237564 0.2048779 0.2124671 0.2179657 0.2459069 0.2876058 0.3136193 0.3453966 0.3536754 0.3554283 0.3626949 0.4712787 0.4785204 0.5182787 0.5381173 0.7093476 0.7305300 0.7647609 0.7705790 0.7958633 0.8145485 0.8227291 0.8259843 0.8476884 0.8636481 0.9221376 0.9246627 0.9834134 1.0217994 1.0536275 1.0544049 1.0935096 1.1324019 1.1829294 1.2074622 1.2665173 1.3260249 1.3668172 1.4096157 1.4426127 1.4510004 1.5705389 1.5766058 1.6476111 1.6570285 1.6700628 1.6739064 1.7337216 1.7678450 1.8010459 1.8166437 1.8199087 1.8750220 1.8844805 1.9349977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1063.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1522.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 531.684 Mflops Seclr4(Backtransform (CPU)) : 0.020 861.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.39286 0.08333 429 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899993 -3.4880891 -3.4867994 -3.4849044 -3.4807535 -3.4803317 -2.5395255 -2.5387115 -2.1098002 -2.1097404 -2.1090990 -2.1090963 -2.1087334 -2.1087188 -2.1085937 -2.1085792 -2.1071153 -2.1071094 -1.3723513 -1.3568610 -1.1460787 -1.1448627 -1.1439062 -1.1425099 -1.1252628 -1.1162983 -0.3605900 -0.3293440 -0.0373396 -0.0093052 -0.0084618 0.0051871 0.0203733 0.0552455 0.1086683 0.1235311 0.2051778 0.2124263 0.2179522 0.2458766 0.2875988 0.3136543 0.3453653 0.3536756 0.3553785 0.3626754 0.4713733 0.4785237 0.5185309 0.5385118 0.7092066 0.7312289 0.7643492 0.7717065 0.7956123 0.8140282 0.8213293 0.8272132 0.8473552 0.8637897 0.9150914 0.9295957 0.9800990 1.0190180 1.0463326 1.0597888 1.1002208 1.1357979 1.1859211 1.2071321 1.2689151 1.3267556 1.3668930 1.4096873 1.4407000 1.4512571 1.5617069 1.5736308 1.6410972 1.6452752 1.6729467 1.6922733 1.7329489 1.7688313 1.7969527 1.8205310 1.8318703 1.8753701 1.8816796 1.9305489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4435.591 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1232.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 551.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.39286 0.16667 430 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899994 -3.4880888 -3.4867990 -3.4849042 -3.4807524 -3.4803322 -2.5395257 -2.5387112 -2.1097962 -2.1097439 -2.1090971 -2.1090945 -2.1087274 -2.1087122 -2.1085881 -2.1085736 -2.1071148 -2.1071022 -1.3723510 -1.3568620 -1.1460799 -1.1448552 -1.1439051 -1.1425082 -1.1252633 -1.1163004 -0.3605704 -0.3293370 -0.0376213 -0.0094487 -0.0079330 0.0051455 0.0203918 0.0552213 0.1085398 0.1229228 0.2060046 0.2123128 0.2179073 0.2457922 0.2875775 0.3137549 0.3452863 0.3536515 0.3552412 0.3626210 0.4716445 0.4785262 0.5192043 0.5395920 0.7090704 0.7333492 0.7636949 0.7741594 0.7944222 0.8123099 0.8191342 0.8294060 0.8465163 0.8639511 0.9058271 0.9336904 0.9724897 1.0087489 1.0438174 1.0625796 1.1141140 1.1448972 1.1916078 1.2094990 1.2757559 1.3288288 1.3672468 1.4084790 1.4380729 1.4508936 1.5401301 1.5605423 1.6303610 1.6370578 1.6823235 1.7088248 1.7355704 1.7701820 1.7972793 1.8237222 1.8594846 1.8694181 1.8768991 1.9268821 1.9940525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1405.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 551.760 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.884 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.39286 0.25000 431 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899995 -3.4880884 -3.4867995 -3.4849044 -3.4807524 -3.4803331 -2.5395257 -2.5387111 -2.1097945 -2.1097422 -2.1090971 -2.1090948 -2.1087408 -2.1087102 -2.1086046 -2.1085896 -2.1071271 -2.1071073 -1.3723491 -1.3568631 -1.1460861 -1.1448477 -1.1439045 -1.1425120 -1.1252671 -1.1163023 -0.3605436 -0.3293283 -0.0379994 -0.0094936 -0.0073675 0.0050820 0.0204135 0.0551863 0.1083674 0.1221066 0.2071581 0.2121493 0.2178050 0.2456736 0.2875467 0.3138902 0.3451768 0.3536098 0.3550547 0.3625419 0.4720292 0.4785320 0.5200559 0.5411042 0.7092870 0.7367823 0.7628848 0.7767256 0.7914163 0.8092079 0.8183263 0.8318930 0.8451815 0.8637764 0.8972922 0.9362469 0.9640528 0.9950212 1.0458063 1.0641643 1.1228849 1.1627239 1.1919358 1.2201101 1.2855986 1.3319733 1.3680569 1.4048345 1.4386532 1.4495728 1.5108311 1.5385859 1.6268755 1.6321422 1.6906823 1.7200687 1.7382363 1.7707683 1.8008637 1.8277697 1.8554879 1.8762537 1.8911418 1.9294552 1.9948190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1519.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1243.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 403.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 873.181 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.14286 0.39286 0.33333 432 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899987 -3.4880895 -3.4867993 -3.4849049 -3.4807546 -3.4803324 -2.5395260 -2.5387114 -2.1098005 -2.1097334 -2.1091117 -2.1090986 -2.1087499 -2.1087172 -2.1086152 -2.1085866 -2.1071354 -2.1071230 -1.3723491 -1.3568636 -1.1460956 -1.1448425 -1.1439030 -1.1425167 -1.1252704 -1.1163065 -0.3605169 -0.3293195 -0.0383695 -0.0094786 -0.0068710 0.0050137 0.0204356 0.0551496 0.1081997 0.1213073 0.2083572 0.2119739 0.2176503 0.2455542 0.2875142 0.3140253 0.3450677 0.3535488 0.3548737 0.3624629 0.4724399 0.4785481 0.5208397 0.5426584 0.7100755 0.7411963 0.7616204 0.7785153 0.7867372 0.8054932 0.8196325 0.8342069 0.8438068 0.8629621 0.8911709 0.9375289 0.9567391 0.9835932 1.0486081 1.0654227 1.1245013 1.1841356 1.1927910 1.2321669 1.2927300 1.3377656 1.3701485 1.4024733 1.4424833 1.4479592 1.4787897 1.5126151 1.6273917 1.6319291 1.6959160 1.7310356 1.7355571 1.7705504 1.8003594 1.8207929 1.8536479 1.8891965 1.9163124 1.9304019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1074.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1440.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 382.393 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.39286 0.41667 433 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4899988 -3.4880897 -3.4867991 -3.4849051 -3.4807541 -3.4803315 -2.5395259 -2.5387111 -2.1098016 -2.1097402 -2.1091010 -2.1090996 -2.1087463 -2.1087048 -2.1086059 -2.1085827 -2.1071165 -2.1071093 -1.3723483 -1.3568642 -1.1460969 -1.1448324 -1.1439019 -1.1425121 -1.1252729 -1.1163070 -0.3604974 -0.3293128 -0.0386359 -0.0094444 -0.0065221 0.0049587 0.0204535 0.0551242 0.1080774 0.1207339 0.2092925 0.2118235 0.2174929 0.2454679 0.2874952 0.3141292 0.3449974 0.3534960 0.3547510 0.3624158 0.4727541 0.4785677 0.5213648 0.5438303 0.7111752 0.7458087 0.7597532 0.7783336 0.7834536 0.8024352 0.8219629 0.8355937 0.8429335 0.8618152 0.8878251 0.9378530 0.9516939 0.9767878 1.0506382 1.0663827 1.1239119 1.1851476 1.2128308 1.2412081 1.2889246 1.3467089 1.3772515 1.4050963 1.4430378 1.4459608 1.4549183 1.4876931 1.6300676 1.6337978 1.6982514 1.7298865 1.7401309 1.7722290 1.7969927 1.8066063 1.8617939 1.9087209 1.9221711 1.9372138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1081.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 385.012 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.14286 0.39286 0.50000 434 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899990 -3.4880898 -3.4867995 -3.4849049 -3.4807546 -3.4803319 -2.5395261 -2.5387114 -2.1098003 -2.1097409 -2.1091012 -2.1090965 -2.1087444 -2.1087143 -2.1086178 -2.1085806 -2.1071210 -2.1071186 -1.3723493 -1.3568641 -1.1461003 -1.1448320 -1.1439037 -1.1425121 -1.1252741 -1.1163105 -0.3604904 -0.3293106 -0.0387337 -0.0094287 -0.0063993 0.0049344 0.0204587 0.0551149 0.1080328 0.1205261 0.2096565 0.2117561 0.2174191 0.2454341 0.2874875 0.3141658 0.3449716 0.3534688 0.3547050 0.3623984 0.4728685 0.4785754 0.5215449 0.5442618 0.7116914 0.7482230 0.7584279 0.7771543 0.7830013 0.8012490 0.8230960 0.8358449 0.8426922 0.8612441 0.8868153 0.9378291 0.9498446 0.9746355 1.0513460 1.0667584 1.1234648 1.1844016 1.2229046 1.2460908 1.2827202 1.3504001 1.3846580 1.4146065 1.4217570 1.4456413 1.4625041 1.4711103 1.6318762 1.6345380 1.6987483 1.7275152 1.7425387 1.7761324 1.7930645 1.8005303 1.8660382 1.9206542 1.9214276 1.9370737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 726.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 537.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.981 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.42857 0.00000 435 MATRIX SIZE 871 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897429 -3.4884555 -3.4864395 -3.4851634 -3.4806837 -3.4803990 -2.5393419 -2.5387937 -2.1097789 -2.1097354 -2.1091047 -2.1091033 -2.1087346 -2.1087212 -2.1085800 -2.1085763 -2.1071013 -2.1070917 -1.3703600 -1.3599658 -1.1456607 -1.1446054 -1.1441865 -1.1429283 -1.1234571 -1.1173811 -0.3531458 -0.3317746 -0.0337462 -0.0146877 -0.0063998 0.0030976 0.0266373 0.0501892 0.1059752 0.1157468 0.2109644 0.2156566 0.2219590 0.2415977 0.2931451 0.3090117 0.3444636 0.3501719 0.3522606 0.3585716 0.4705982 0.4769366 0.5200062 0.5341551 0.7119826 0.7276081 0.7654861 0.7699904 0.7970772 0.8134025 0.8205076 0.8238017 0.8484762 0.8622127 0.9298681 0.9313132 0.9843722 1.0171268 1.0462684 1.0482714 1.1003139 1.1318400 1.1837306 1.2068956 1.2793975 1.3161819 1.4062731 1.4307596 1.4475185 1.4703046 1.5520044 1.5671854 1.6443794 1.6458986 1.6642151 1.6768553 1.7213074 1.7661837 1.7739309 1.7862379 1.8288938 1.8809433 1.9145768 1.9356341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 533.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.42857 0.08333 436 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897435 -3.4884552 -3.4864400 -3.4851632 -3.4806833 -3.4804002 -2.5393422 -2.5387936 -2.1097790 -2.1097351 -2.1091072 -2.1091036 -2.1087408 -2.1087213 -2.1085926 -2.1085771 -2.1071090 -2.1070910 -1.3703594 -1.3599673 -1.1456627 -1.1446033 -1.1441871 -1.1429302 -1.1234585 -1.1173825 -0.3531366 -0.3317739 -0.0338665 -0.0147669 -0.0062094 0.0031384 0.0266398 0.0501786 0.1059265 0.1155796 0.2111381 0.2156044 0.2219958 0.2415876 0.2931387 0.3090370 0.3444208 0.3501562 0.3522053 0.3585541 0.4706791 0.4769269 0.5202738 0.5345044 0.7121311 0.7283827 0.7651767 0.7707449 0.7964816 0.8123292 0.8201283 0.8249403 0.8482023 0.8620309 0.9251588 0.9344364 0.9803084 1.0120804 1.0424339 1.0527191 1.1068223 1.1374555 1.1846591 1.2065705 1.2821784 1.3176281 1.4053348 1.4308847 1.4441835 1.4710255 1.5463819 1.5636149 1.6374981 1.6424063 1.6686086 1.6735894 1.7284422 1.7666581 1.7723860 1.7985063 1.8351285 1.8804198 1.9102238 1.9295945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 964.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1478.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 462.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.597 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.42857 0.16667 437 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897429 -3.4884549 -3.4864396 -3.4851632 -3.4806828 -3.4804000 -2.5393421 -2.5387931 -2.1097730 -2.1097349 -2.1091118 -2.1091045 -2.1087355 -2.1087248 -2.1085908 -2.1085732 -2.1071075 -2.1070994 -1.3703591 -1.3599666 -1.1456635 -1.1445978 -1.1441870 -1.1429270 -1.1234577 -1.1173841 -0.3531109 -0.3317716 -0.0341861 -0.0149735 -0.0057011 0.0032518 0.0266494 0.0501502 0.1057973 0.1151267 0.2116111 0.2154764 0.2220937 0.2415658 0.2931231 0.3091146 0.3443111 0.3501012 0.3520774 0.3585024 0.4709150 0.4769101 0.5209914 0.5354657 0.7127382 0.7306689 0.7646792 0.7724488 0.7945627 0.8092517 0.8201333 0.8272574 0.8474213 0.8614290 0.9185725 0.9369535 0.9713536 0.9990205 1.0423288 1.0558649 1.1209435 1.1513159 1.1869096 1.2079231 1.2899113 1.3217747 1.4028081 1.4280564 1.4394204 1.4718053 1.5298112 1.5518055 1.6270026 1.6349058 1.6709766 1.6783415 1.7340524 1.7670031 1.7845826 1.8151101 1.8545806 1.8744126 1.8977717 1.9266820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 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) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 943.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1509.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 545.503 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.42857 0.25000 438 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897423 -3.4884553 -3.4864402 -3.4851640 -3.4806834 -3.4804008 -2.5393424 -2.5387933 -2.1097704 -2.1097325 -2.1091116 -2.1091074 -2.1087554 -2.1087261 -2.1086123 -2.1085976 -2.1071262 -2.1071053 -1.3703587 -1.3599685 -1.1456713 -1.1445926 -1.1441868 -1.1429304 -1.1234641 -1.1173912 -0.3530765 -0.3317687 -0.0346122 -0.0152323 -0.0050345 0.0033942 0.0266603 0.0501071 0.1056245 0.1145119 0.2122406 0.2153181 0.2222046 0.2415380 0.2931002 0.3092181 0.3441577 0.3500069 0.3519069 0.3584280 0.4712401 0.4768911 0.5219260 0.5367673 0.7140741 0.7343090 0.7641061 0.7742925 0.7907908 0.8048084 0.8209728 0.8298998 0.8463107 0.8604736 0.9119058 0.9385458 0.9619901 0.9841792 1.0445936 1.0577686 1.1317066 1.1711067 1.1873841 1.2160783 1.3005245 1.3283458 1.3985270 1.4207700 1.4387846 1.4714435 1.5048141 1.5317366 1.6198612 1.6314727 1.6722850 1.6891224 1.7338901 1.7684107 1.7952957 1.8284740 1.8630800 1.8807641 1.8924172 1.9364378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1349.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 551.760 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.847 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.42857 0.33333 439 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897421 -3.4884551 -3.4864399 -3.4851635 -3.4806845 -3.4804004 -2.5393422 -2.5387936 -2.1097757 -2.1097198 -2.1091082 -2.1090938 -2.1087488 -2.1087274 -2.1086005 -2.1085965 -2.1071285 -2.1071167 -1.3703576 -1.3599684 -1.1456758 -1.1445846 -1.1441808 -1.1429280 -1.1234696 -1.1173945 -0.3530414 -0.3317660 -0.0350265 -0.0154670 -0.0043902 0.0035249 0.0266744 0.0500667 0.1054553 0.1139042 0.2128352 0.2152031 0.2223005 0.2415118 0.2930876 0.3093263 0.3440080 0.3498926 0.3517558 0.3583640 0.4715880 0.4768933 0.5228124 0.5380851 0.7161656 0.7388756 0.7632589 0.7758333 0.7856061 0.8001574 0.8226461 0.8325135 0.8450123 0.8593408 0.9065695 0.9394303 0.9544402 0.9721212 1.0470549 1.0593610 1.1353975 1.1829923 1.1980323 1.2283096 1.3081365 1.3393081 1.3929723 1.4173253 1.4380283 1.4689459 1.4779756 1.5074815 1.6178909 1.6319951 1.6764323 1.6977728 1.7333644 1.7722319 1.7881444 1.8244027 1.8692383 1.8972855 1.9146396 1.9479960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1376.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 551.760 Mflops Seclr4(Backtransform (CPU)) : 0.020 865.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.42857 0.41667 440 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4897420 -3.4884555 -3.4864403 -3.4851635 -3.4806844 -3.4803997 -2.5393423 -2.5387933 -2.1097751 -2.1097277 -2.1091080 -2.1090999 -2.1087511 -2.1087240 -2.1086144 -2.1085839 -2.1071091 -2.1071063 -1.3703574 -1.3599677 -1.1456776 -1.1445780 -1.1441828 -1.1429265 -1.1234709 -1.1173947 -0.3530158 -0.3317641 -0.0353243 -0.0156285 -0.0039237 0.0036094 0.0266834 0.0500369 0.1053323 0.1134635 0.2132249 0.2151687 0.2223589 0.2414922 0.2930747 0.3094053 0.3439038 0.3498006 0.3516553 0.3583226 0.4718464 0.4768983 0.5234304 0.5390481 0.7183536 0.7433493 0.7620684 0.7761915 0.7813219 0.7963035 0.8244384 0.8345655 0.8437728 0.8583340 0.9032539 0.9396132 0.9495185 0.9647976 1.0487434 1.0605502 1.1357723 1.1811148 1.2212179 1.2370775 1.3065292 1.3552113 1.3922792 1.4181868 1.4303917 1.4555767 1.4692929 1.4859388 1.6191531 1.6331140 1.6823864 1.7009175 1.7346917 1.7750177 1.7792177 1.8081607 1.8848321 1.9182894 1.9305714 1.9585651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 544.089 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.42857 0.50000 441 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897424 -3.4884557 -3.4864402 -3.4851637 -3.4806853 -3.4803997 -2.5393422 -2.5387938 -2.1097811 -2.1097278 -2.1091083 -2.1090999 -2.1087488 -2.1087244 -2.1086183 -2.1085936 -2.1071190 -2.1071171 -1.3703583 -1.3599680 -1.1456812 -1.1445775 -1.1441838 -1.1429250 -1.1234733 -1.1173984 -0.3530065 -0.3317635 -0.0354327 -0.0156860 -0.0037555 0.0036380 0.0266868 0.0500246 0.1052878 0.1133032 0.2133507 0.2151710 0.2223766 0.2414839 0.2930695 0.3094328 0.3438616 0.3497576 0.3516225 0.3583063 0.4719418 0.4769001 0.5236441 0.5393986 0.7193228 0.7454357 0.7613083 0.7754391 0.7803366 0.7947255 0.8252437 0.8353254 0.8431987 0.8578998 0.9021731 0.9395717 0.9477544 0.9624365 1.0493298 1.0610115 1.1356023 1.1802149 1.2344944 1.2374742 1.3030247 1.3635000 1.4023861 1.4082056 1.4242826 1.4535061 1.4657636 1.4774085 1.6202471 1.6333970 1.6862236 1.7002061 1.7359444 1.7700086 1.7841930 1.7983647 1.8919514 1.9304578 1.9322009 1.9661977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 529.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.907 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.00000 442 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894566 -3.4888084 -3.4860923 -3.4854499 -3.4806126 -3.4804696 -2.5391743 -2.5388987 -2.1097666 -2.1097493 -2.1091131 -2.1091095 -2.1087408 -2.1087369 -2.1085806 -2.1085796 -2.1071062 -2.1070959 -1.3681169 -1.3629000 -1.1452560 -1.1445232 -1.1442365 -1.1433773 -1.1217386 -1.1186702 -0.3463085 -0.3354529 -0.0296753 -0.0200500 -0.0040030 0.0008132 0.0328274 0.0446926 0.1051554 0.1099629 0.2149584 0.2172214 0.2269490 0.2370915 0.2977931 0.3051186 0.3445565 0.3475705 0.3507855 0.3546260 0.4712043 0.4748135 0.5227800 0.5301358 0.7156206 0.7238684 0.7665814 0.7688818 0.7999224 0.8088795 0.8197445 0.8229137 0.8512721 0.8591541 0.9344360 0.9366216 0.9894008 1.0087698 1.0422359 1.0439549 1.1077719 1.1248821 1.1901130 1.2034516 1.2880990 1.3059933 1.4397107 1.4442208 1.4604153 1.4975684 1.5380511 1.5547071 1.6229641 1.6435961 1.6551284 1.6642640 1.7259719 1.7435605 1.7613838 1.7703265 1.8533311 1.8787837 1.9360859 1.9376304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 513.996 Mflops Seclr4(Backtransform (CPU)) : 0.020 855.432 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.08333 443 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894566 -3.4888085 -3.4860919 -3.4854498 -3.4806124 -3.4804697 -2.5391742 -2.5388982 -2.1097612 -2.1097342 -2.1091114 -2.1091049 -2.1087342 -2.1087250 -2.1085881 -2.1085762 -2.1071029 -2.1070917 -1.3681156 -1.3628990 -1.1452553 -1.1445208 -1.1442330 -1.1433767 -1.1217366 -1.1186677 -0.3462999 -0.3354499 -0.0298036 -0.0201587 -0.0038251 0.0009126 0.0328279 0.0446833 0.1050958 0.1098424 0.2150324 0.2171956 0.2270055 0.2371119 0.2977915 0.3051348 0.3445090 0.3475338 0.3507567 0.3546091 0.4712627 0.4748148 0.5230577 0.5304513 0.7160418 0.7246316 0.7665216 0.7693583 0.7989493 0.8075633 0.8203894 0.8239032 0.8509200 0.8588178 0.9326961 0.9374631 0.9842608 1.0025276 1.0415003 1.0469745 1.1143462 1.1313877 1.1901149 1.2031916 1.2908718 1.3080617 1.4345797 1.4434650 1.4608349 1.4978541 1.5346295 1.5535147 1.6176030 1.6424952 1.6504695 1.6604946 1.7286520 1.7433318 1.7668596 1.7876351 1.8559343 1.8788404 1.9260121 1.9331603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1367.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 551.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.46429 0.16667 444 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894564 -3.4888087 -3.4860922 -3.4854501 -3.4806125 -3.4804698 -2.5391745 -2.5388982 -2.1097620 -2.1097376 -2.1091147 -2.1091036 -2.1087429 -2.1087380 -2.1085945 -2.1085887 -2.1071111 -2.1070984 -1.3681152 -1.3629004 -1.1452592 -1.1445222 -1.1442290 -1.1433750 -1.1217405 -1.1186745 -0.3462767 -0.3354431 -0.0301454 -0.0204496 -0.0033470 0.0011778 0.0328240 0.0446564 0.1049321 0.1095147 0.2152229 0.2171242 0.2271596 0.2371601 0.2977908 0.3051834 0.3443797 0.3474205 0.3506732 0.3545595 0.4714176 0.4748193 0.5238074 0.5313115 0.7173427 0.7268380 0.7664608 0.7704706 0.7961442 0.8040085 0.8218989 0.8260297 0.8499746 0.8578414 0.9292671 0.9383188 0.9730380 0.9885533 1.0429014 1.0499223 1.1290166 1.1470472 1.1906354 1.2041516 1.2986346 1.3139457 1.4246470 1.4362262 1.4633458 1.4974335 1.5234543 1.5488715 1.6041407 1.6327621 1.6436178 1.6661016 1.7297709 1.7439632 1.7905354 1.8147145 1.8629381 1.8753114 1.9083238 1.9284155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.25000 445 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894562 -3.4888081 -3.4860923 -3.4854503 -3.4806123 -3.4804699 -2.5391745 -2.5388982 -2.1097578 -2.1097325 -2.1091165 -2.1091009 -2.1087520 -2.1087348 -2.1086031 -2.1085955 -2.1071117 -2.1071026 -1.3681150 -1.3629006 -1.1452615 -1.1445244 -1.1442219 -1.1433731 -1.1217449 -1.1186768 -0.3462446 -0.3354334 -0.0305988 -0.0208283 -0.0027090 0.0015254 0.0328190 0.0446201 0.1047114 0.1090695 0.2154607 0.2170432 0.2273719 0.2372323 0.2977908 0.3052535 0.3441989 0.3472588 0.3505727 0.3544943 0.4716424 0.4748426 0.5248003 0.5324718 0.7197198 0.7304285 0.7664275 0.7717673 0.7916486 0.7991484 0.8238459 0.8286036 0.8487321 0.8564767 0.9251780 0.9388518 0.9617298 0.9736454 1.0451794 1.0520190 1.1417043 1.1642095 1.1940323 1.2108501 1.3096579 1.3232351 1.4121326 1.4256173 1.4664865 1.4936445 1.5046052 1.5387896 1.5930922 1.6189770 1.6485503 1.6744236 1.7309956 1.7480636 1.8052877 1.8315434 1.8711740 1.8778499 1.9035950 1.9357822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1471.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 546.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.33333 446 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894557 -3.4888081 -3.4860926 -3.4854504 -3.4806133 -3.4804703 -2.5391746 -2.5388984 -2.1097562 -2.1097322 -2.1091150 -2.1091020 -2.1087543 -2.1087326 -2.1086046 -2.1085912 -2.1071266 -2.1071220 -1.3681153 -1.3629005 -1.1452657 -1.1445250 -1.1442156 -1.1433705 -1.1217504 -1.1186830 -0.3462123 -0.3354241 -0.0310373 -0.0211896 -0.0020896 0.0018548 0.0328147 0.0445834 0.1044930 0.1086268 0.2156557 0.2169901 0.2275825 0.2373096 0.2977937 0.3053227 0.3440169 0.3470781 0.3504821 0.3544344 0.4718746 0.4748742 0.5257497 0.5336101 0.7229237 0.7349068 0.7662569 0.7729256 0.7860005 0.7937757 0.8257766 0.8310430 0.8474337 0.8551892 0.9212470 0.9391663 0.9531300 0.9614487 1.0473065 1.0537494 1.1471705 1.1721306 1.2074935 1.2232609 1.3196440 1.3363615 1.3996415 1.4151855 1.4676145 1.4829109 1.4841201 1.5267889 1.5901324 1.6100026 1.6563324 1.6828528 1.7338785 1.7541349 1.7958887 1.8201700 1.8931316 1.9008477 1.9164437 1.9508955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 533.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.41667 447 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4894557 -3.4888081 -3.4860930 -3.4854507 -3.4806132 -3.4804699 -2.5391743 -2.5388983 -2.1097634 -2.1097332 -2.1091149 -2.1091038 -2.1087451 -2.1087289 -2.1086111 -2.1085994 -2.1071114 -2.1071082 -1.3681141 -1.3628998 -1.1452691 -1.1445260 -1.1442081 -1.1433650 -1.1217537 -1.1186850 -0.3461887 -0.3354170 -0.0313503 -0.0214433 -0.0016413 0.0020856 0.0328107 0.0445549 0.1043346 0.1083039 0.2157628 0.2169779 0.2277380 0.2373676 0.2977984 0.3053754 0.3438882 0.3469462 0.3504211 0.3543949 0.4720509 0.4749042 0.5264254 0.5344372 0.7261081 0.7392135 0.7659102 0.7734853 0.7810862 0.7891255 0.8273276 0.8328316 0.8464095 0.8542518 0.9184167 0.9392830 0.9480327 0.9536592 1.0487707 1.0550504 1.1483123 1.1725235 1.2254869 1.2342877 1.3234879 1.3526582 1.3919028 1.4056103 1.4586716 1.4688162 1.4757902 1.5195282 1.5925842 1.6033213 1.6645182 1.6890611 1.7386856 1.7588291 1.7817644 1.8021917 1.9172588 1.9251783 1.9347942 1.9638196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1187.432 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1353.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 546.938 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.46429 0.50000 448 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4894553 -3.4888083 -3.4860933 -3.4854502 -3.4806133 -3.4804697 -2.5391743 -2.5388985 -2.1097686 -2.1097340 -2.1091142 -2.1090983 -2.1087390 -2.1087334 -2.1086145 -2.1085902 -2.1071131 -2.1071100 -1.3681137 -1.3628994 -1.1452709 -1.1445238 -1.1442065 -1.1433643 -1.1217554 -1.1186864 -0.3461801 -0.3354148 -0.0314635 -0.0215352 -0.0014792 0.0021670 0.0328091 0.0445452 0.1042775 0.1081863 0.2157946 0.2169813 0.2277955 0.2373906 0.2978016 0.3053935 0.3438394 0.3468973 0.3504000 0.3543827 0.4721173 0.4749216 0.5266608 0.5347357 0.7274945 0.7411406 0.7657075 0.7732813 0.7793965 0.7871409 0.8279517 0.8335256 0.8459179 0.8539412 0.9173889 0.9393094 0.9463853 0.9509983 1.0493002 1.0555262 1.1483437 1.1721311 1.2346727 1.2375563 1.3233148 1.3621765 1.3906830 1.3989280 1.4534881 1.4602845 1.4757131 1.5173476 1.5969096 1.5980130 1.6683685 1.6911570 1.7430045 1.7571811 1.7791922 1.7925833 1.9257540 1.9413287 1.9417098 1.9674601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1430.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 546.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.00000 449 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4891441 -3.4891441 -3.4857605 -3.4857605 -3.4805411 -3.4805411 -2.5390256 -2.5390256 -2.1097447 -2.1097447 -2.1091184 -2.1091184 -2.1087337 -2.1087337 -2.1085834 -2.1085834 -2.1071050 -2.1071050 -1.3656242 -1.3656242 -1.1448718 -1.1448718 -1.1438269 -1.1438269 -1.1201266 -1.1201266 -0.3403414 -0.3403414 -0.0250826 -0.0250826 -0.0015821 -0.0015821 0.0388734 0.0388734 0.1064476 0.1064476 0.2169838 0.2169838 0.2321989 0.2321989 0.3015953 0.3015953 0.3456403 0.3456403 0.3517258 0.3517258 0.4727393 0.4727393 0.5262577 0.5262577 0.7197559 0.7197559 0.7677032 0.7677032 0.8039472 0.8039472 0.8211949 0.8211949 0.8551981 0.8551981 0.9372517 0.9372517 0.9984395 0.9984395 1.0417674 1.0417674 1.1161449 1.1161449 1.1975080 1.1975080 1.2965887 1.2965887 1.4447619 1.4447619 1.5013764 1.5013764 1.5327870 1.5327870 1.6297366 1.6297366 1.6519955 1.6519955 1.7350997 1.7350997 1.7595945 1.7595945 1.8706949 1.8706949 1.9404762 1.9404762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 997.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 525.751 Mflops Seclr4(Backtransform (CPU)) : 0.030 567.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.08333 450 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891435 -3.4891435 -3.4857607 -3.4857607 -3.4805405 -3.4805405 -2.5390255 -2.5390255 -2.1097458 -2.1097458 -2.1091030 -2.1091030 -2.1087337 -2.1087337 -2.1085778 -2.1085778 -2.1070914 -2.1070914 -1.3656238 -1.3656238 -1.1448693 -1.1448693 -1.1438217 -1.1438217 -1.1201297 -1.1201297 -0.3403357 -0.3403357 -0.0252064 -0.0252064 -0.0014335 -0.0014335 0.0388677 0.0388677 0.1063643 0.1063643 0.2169975 0.2169975 0.2322428 0.2322428 0.3016092 0.3016092 0.3455961 0.3455961 0.3517052 0.3517052 0.4727670 0.4727670 0.5265573 0.5265573 0.7203877 0.7203877 0.7679582 0.7679582 0.8026984 0.8026984 0.8220687 0.8220687 0.8548295 0.8548295 0.9369514 0.9369514 0.9923698 0.9923698 1.0431303 1.0431303 1.1227787 1.1227787 1.1973203 1.1973203 1.2991082 1.2991082 1.4412550 1.4412550 1.5016159 1.5016159 1.5320891 1.5320891 1.6235360 1.6235360 1.6501855 1.6501855 1.7323858 1.7323858 1.7750184 1.7750184 1.8718282 1.8718282 1.9322797 1.9322797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 546.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.16667 451 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891438 -3.4891438 -3.4857608 -3.4857608 -3.4805412 -3.4805412 -2.5390257 -2.5390257 -2.1097466 -2.1097466 -2.1091061 -2.1091061 -2.1087467 -2.1087467 -2.1085927 -2.1085927 -2.1071127 -2.1071127 -1.3656247 -1.3656247 -1.1448724 -1.1448724 -1.1438216 -1.1438216 -1.1201350 -1.1201350 -0.3403200 -0.3403200 -0.0255430 -0.0255430 -0.0010416 -0.0010416 0.0388511 0.0388511 0.1061333 0.1061333 0.2170233 0.2170233 0.2323605 0.2323605 0.3016289 0.3016289 0.3454566 0.3454566 0.3516494 0.3516494 0.4728361 0.4728361 0.5273460 0.5273460 0.7222390 0.7222390 0.7684719 0.7684719 0.7992991 0.7992991 0.8241041 0.8241041 0.8537486 0.8537486 0.9360745 0.9360745 0.9791073 0.9791073 1.0454679 1.0454679 1.1381136 1.1381136 1.1979020 1.1979020 1.3062373 1.3062373 1.4318324 1.4318324 1.5004935 1.5004935 1.5301460 1.5301460 1.6060062 1.6060062 1.6518478 1.6518478 1.7323021 1.7323021 1.8029587 1.8029587 1.8723105 1.8723105 1.9199338 1.9199338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1011.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 539.497 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.907 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.50000 0.25000 452 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891433 -3.4891433 -3.4857609 -3.4857609 -3.4805407 -3.4805407 -2.5390257 -2.5390257 -2.1097428 -2.1097428 -2.1091076 -2.1091076 -2.1087380 -2.1087380 -2.1085961 -2.1085961 -2.1071044 -2.1071044 -1.3656243 -1.3656243 -1.1448736 -1.1448736 -1.1438152 -1.1438152 -1.1201376 -1.1201376 -0.3402980 -0.3402980 -0.0259848 -0.0259848 -0.0005177 -0.0005177 0.0388286 0.0388286 0.1058208 0.1058208 0.2170577 0.2170577 0.2325302 0.2325302 0.3016623 0.3016623 0.3452718 0.3452718 0.3515791 0.3515791 0.4729470 0.4729470 0.5284059 0.5284059 0.7254084 0.7254084 0.7691435 0.7691435 0.7944208 0.7944208 0.8265276 0.8265276 0.8523733 0.8523733 0.9348023 0.9348023 0.9654087 0.9654087 1.0476957 1.0476957 1.1527931 1.1527931 1.2032962 1.2032962 1.3169848 1.3169848 1.4189899 1.4189899 1.4936880 1.4936880 1.5284503 1.5284503 1.5877818 1.5877818 1.6578780 1.6578780 1.7358572 1.7358572 1.8197700 1.8197700 1.8762830 1.8762830 1.9213473 1.9213473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1074.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1410.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 546.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.33333 453 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891430 -3.4891430 -3.4857611 -3.4857611 -3.4805415 -3.4805415 -2.5390258 -2.5390258 -2.1097522 -2.1097522 -2.1091165 -2.1091165 -2.1087393 -2.1087393 -2.1085982 -2.1085982 -2.1071273 -2.1071273 -1.3656244 -1.3656244 -1.1448800 -1.1448800 -1.1438105 -1.1438105 -1.1201451 -1.1201451 -0.3402764 -0.3402764 -0.0264108 -0.0264108 -0.0000149 -0.0000149 0.0388054 0.0388054 0.1055097 0.1055097 0.2170797 0.2170797 0.2327030 0.2327030 0.3016940 0.3016940 0.3450763 0.3450763 0.3515144 0.3515144 0.4730649 0.4730649 0.5294294 0.5294294 0.7294203 0.7294203 0.7697179 0.7697179 0.7886537 0.7886537 0.8287286 0.8287286 0.8510311 0.8510311 0.9332490 0.9332490 0.9546500 0.9546500 1.0495909 1.0495909 1.1595996 1.1595996 1.2161711 1.2161711 1.3294866 1.3294866 1.4055874 1.4055874 1.4791967 1.4791967 1.5287407 1.5287407 1.5753127 1.5753127 1.6659233 1.6659233 1.7412053 1.7412053 1.8087428 1.8087428 1.9012566 1.9012566 1.9338682 1.9338682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 560.882 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.41667 454 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4891428 -3.4891428 -3.4857621 -3.4857621 -3.4805412 -3.4805412 -2.5390256 -2.5390256 -2.1097578 -2.1097578 -2.1091231 -2.1091231 -2.1087354 -2.1087354 -2.1086018 -2.1086018 -2.1071146 -2.1071146 -1.3656237 -1.3656237 -1.1448838 -1.1448838 -1.1438034 -1.1438034 -1.1201480 -1.1201480 -0.3402602 -0.3402602 -0.0267124 -0.0267124 0.0003463 0.0003463 0.0387859 0.0387859 0.1052831 0.1052831 0.2170905 0.2170905 0.2328323 0.2328323 0.3017188 0.3017188 0.3449336 0.3449336 0.3514723 0.3514723 0.4731545 0.4731545 0.5301640 0.5301640 0.7333227 0.7333227 0.7700737 0.7700737 0.7835199 0.7835199 0.8302918 0.8302918 0.8501197 0.8501197 0.9318697 0.9318697 0.9481894 0.9481894 1.0509376 1.0509376 1.1609061 1.1609061 1.2300647 1.2300647 1.3404620 1.3404620 1.3953708 1.3953708 1.4633416 1.4633416 1.5301073 1.5301073 1.5686216 1.5686216 1.6735000 1.6735000 1.7468268 1.7468268 1.7917533 1.7917533 1.9296291 1.9296291 1.9483290 1.9483290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 908.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 564.366 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.50000 0.50000 455 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4891428 -3.4891428 -3.4857621 -3.4857621 -3.4805413 -3.4805413 -2.5390255 -2.5390255 -2.1097523 -2.1097523 -2.1091225 -2.1091225 -2.1087351 -2.1087351 -2.1086090 -2.1086090 -2.1071185 -2.1071185 -1.3656225 -1.3656225 -1.1448826 -1.1448826 -1.1438023 -1.1438023 -1.1201502 -1.1201502 -0.3402546 -0.3402546 -0.0268216 -0.0268216 0.0004762 0.0004762 0.0387792 0.0387792 0.1052008 0.1052008 0.2170937 0.2170937 0.2328815 0.2328815 0.3017294 0.3017294 0.3448790 0.3448790 0.3514580 0.3514580 0.4731904 0.4731904 0.5304298 0.5304298 0.7350402 0.7350402 0.7701967 0.7701967 0.7813412 0.7813412 0.8308467 0.8308467 0.8497732 0.8497732 0.9312763 0.9312763 0.9461298 0.9461298 1.0514333 1.0514333 1.1608973 1.1608973 1.2359957 1.2359957 1.3449400 1.3449400 1.3917178 1.3917178 1.4561567 1.4561567 1.5308187 1.5308187 1.5664903 1.5664903 1.6768044 1.6768044 1.7498116 1.7498116 1.7838395 1.7838395 1.9430720 1.9430720 1.9550766 1.9550766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 965.981 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 575.989 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.17857 0.00000 456 MATRIX SIZE 886 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4908305 -3.4886118 -3.4862344 -3.4840433 -3.4810575 -3.4800443 -2.5405385 -2.5385715 -2.1098926 -2.1097795 -2.1090886 -2.1090610 -2.1086907 -2.1086517 -2.1086200 -2.1085662 -2.1071697 -2.1071477 -1.3790139 -1.3403120 -1.1478808 -1.1439907 -1.1432404 -1.1412854 -1.1346885 -1.1141450 -0.3987814 -0.3315141 -0.0466160 -0.0206786 -0.0097710 0.0057050 0.0248677 0.0732122 0.1334034 0.1716452 0.1737149 0.2045075 0.2067227 0.2574551 0.2671348 0.3478405 0.3588668 0.3726176 0.3766511 0.3793626 0.4684976 0.5109272 0.5203519 0.5464473 0.7297169 0.7299235 0.7382628 0.7867048 0.8046666 0.8079786 0.8210531 0.8411580 0.8440027 0.8595159 0.8853049 0.9297706 0.9675183 0.9941247 1.0232598 1.0738574 1.0741939 1.0894121 1.1836405 1.2125050 1.2333224 1.2373971 1.3855735 1.4134964 1.4491872 1.4740982 1.5387064 1.5730340 1.5755101 1.6138413 1.6869582 1.6935220 1.7116284 1.7437821 1.7614202 1.7616602 1.8245193 1.8461174 1.9510241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1540.342 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 410.758 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.892 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.17857 0.17857 0.08333 457 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908304 -3.4886117 -3.4862342 -3.4840432 -3.4810572 -3.4800442 -2.5405384 -2.5385716 -2.1099034 -2.1097851 -2.1090896 -2.1090800 -2.1086866 -2.1086551 -2.1086173 -2.1085581 -2.1071563 -2.1071425 -1.3790130 -1.3403132 -1.1478831 -1.1439875 -1.1432398 -1.1412858 -1.1346949 -1.1141419 -0.3988227 -0.3314274 -0.0466551 -0.0209505 -0.0097695 0.0056860 0.0249981 0.0732086 0.1335101 0.1694900 0.1759396 0.2045561 0.2067698 0.2574501 0.2670118 0.3478821 0.3589871 0.3728698 0.3766547 0.3793560 0.4685494 0.5103250 0.5193816 0.5480062 0.7267983 0.7334253 0.7396884 0.7869082 0.8045126 0.8072491 0.8194798 0.8375469 0.8447955 0.8606162 0.8852189 0.9269168 0.9680644 0.9910011 1.0319248 1.0733582 1.0735491 1.0887206 1.1833525 1.2017336 1.2368239 1.2495941 1.3853805 1.4157650 1.4487044 1.4742737 1.5389891 1.5712382 1.5747084 1.6134905 1.6707693 1.6799666 1.7393287 1.7493489 1.7499224 1.7692011 1.8168021 1.8378169 1.9498690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 388.963 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.269 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.17857 0.16667 458 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908296 -3.4886109 -3.4862342 -3.4840430 -3.4810584 -3.4800434 -2.5405376 -2.5385722 -2.1099207 -2.1097527 -2.1090852 -2.1090801 -2.1086825 -2.1086572 -2.1085990 -2.1085660 -2.1071545 -2.1071368 -1.3790133 -1.3403123 -1.1478943 -1.1439763 -1.1432326 -1.1412870 -1.1346981 -1.1141399 -0.3989352 -0.3311894 -0.0467622 -0.0216823 -0.0097627 0.0056421 0.0253444 0.0731974 0.1338013 0.1667904 0.1788249 0.2046809 0.2069110 0.2574354 0.2666733 0.3479985 0.3593136 0.3735466 0.3766477 0.3793522 0.4686942 0.5086894 0.5172022 0.5518596 0.7233721 0.7384526 0.7437930 0.7873896 0.8041772 0.8046362 0.8154242 0.8306433 0.8465294 0.8615758 0.8850283 0.9204382 0.9695209 0.9862835 1.0479217 1.0719606 1.0744129 1.0870143 1.1817050 1.1917834 1.2352766 1.2753869 1.3856628 1.4221311 1.4471019 1.4748202 1.5365458 1.5626712 1.5793469 1.6124038 1.6489416 1.6630411 1.7359367 1.7610345 1.7700532 1.7724966 1.8048663 1.8181326 1.9476151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 893 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 893 128 allocate hpanel 0.9 MB dimensions 893 128 allocate spanelus 0.9 MB dimensions 893 128 allocate slen 0.9 MB dimensions 893 128 allocate x2 0.9 MB dimensions 893 128 allocate legendre 11.3 MB dimensions 893 13 128 allocate al,bl (row) 0.3 MB dimensions 893 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 893 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 949.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1515.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 405.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 887.162 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.17857 0.25000 459 MATRIX SIZE 893 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908305 -3.4886121 -3.4862347 -3.4840432 -3.4810596 -3.4800441 -2.5405379 -2.5385728 -2.1099313 -2.1097813 -2.1091041 -2.1090750 -2.1086919 -2.1086580 -2.1086300 -2.1085855 -2.1071660 -2.1071524 -1.3790137 -1.3403130 -1.1479058 -1.1439745 -1.1432365 -1.1413042 -1.1347003 -1.1141364 -0.3990879 -0.3308649 -0.0469264 -0.0226450 -0.0097593 0.0055702 0.0257931 0.0731814 0.1342034 0.1644292 0.1814217 0.2048169 0.2071253 0.2574143 0.2662004 0.3481512 0.3597716 0.3744505 0.3766405 0.3793342 0.4688940 0.5064570 0.5149178 0.5565673 0.7193656 0.7448827 0.7499859 0.7875929 0.7983295 0.8050917 0.8095407 0.8250170 0.8483673 0.8602204 0.8847228 0.9136054 0.9715368 0.9822486 1.0546350 1.0698219 1.0847541 1.0868750 1.1779670 1.1891889 1.2332027 1.2996040 1.3891944 1.4311991 1.4439914 1.4754607 1.5241488 1.5610847 1.5856160 1.6104548 1.6341337 1.6406001 1.7245764 1.7579631 1.7638669 1.7880052 1.7951856 1.8253311 1.9448661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1301.103 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 763.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 578.268 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.17857 0.33333 460 MATRIX SIZE 889 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908302 -3.4886120 -3.4862343 -3.4840434 -3.4810589 -3.4800436 -2.5405376 -2.5385727 -2.1099325 -2.1097795 -2.1091134 -2.1090747 -2.1086671 -2.1086559 -2.1086257 -2.1085838 -2.1071695 -2.1071279 -1.3790129 -1.3403123 -1.1479132 -1.1439628 -1.1432373 -1.1413075 -1.1347011 -1.1141286 -0.3992393 -0.3305406 -0.0471002 -0.0235655 -0.0097506 0.0055037 0.0262244 0.0731640 0.1346187 0.1625973 0.1834908 0.2049244 0.2073750 0.2573937 0.2657279 0.3483141 0.3602485 0.3753468 0.3766370 0.3793235 0.4691237 0.5042538 0.5131597 0.5609639 0.7154956 0.7516541 0.7573297 0.7871929 0.7912800 0.8028912 0.8067936 0.8220817 0.8499066 0.8562371 0.8847352 0.9084799 0.9735872 0.9792025 1.0533175 1.0675923 1.0826514 1.1059954 1.1749668 1.1904464 1.2312533 1.3157762 1.3993741 1.4387950 1.4408954 1.4760843 1.5103879 1.5646856 1.5917223 1.6046980 1.6182609 1.6243176 1.7179126 1.7444542 1.7539091 1.7742069 1.8009487 1.8607072 1.9415612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 891 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 891 128 allocate hpanel 0.9 MB dimensions 891 128 allocate spanelus 0.9 MB dimensions 891 128 allocate slen 0.9 MB dimensions 891 128 allocate x2 0.9 MB dimensions 891 128 allocate legendre 11.3 MB dimensions 891 13 128 allocate al,bl (row) 0.3 MB dimensions 891 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 891 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2143.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1263.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 486.150 Mflops Seclr4(Backtransform (CPU)) : 0.020 893.116 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.17857 0.41667 461 MATRIX SIZE 891 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908306 -3.4886115 -3.4862343 -3.4840434 -3.4810588 -3.4800436 -2.5405375 -2.5385728 -2.1099338 -2.1097809 -2.1091128 -2.1090740 -2.1086662 -2.1086397 -2.1086283 -2.1085836 -2.1071748 -2.1071459 -1.3790128 -1.3403122 -1.1479179 -1.1439555 -1.1432374 -1.1413126 -1.1347026 -1.1141246 -0.3993495 -0.3303040 -0.0472376 -0.0242163 -0.0097449 0.0054528 0.0265273 0.0731526 0.1349291 0.1614280 0.1848231 0.2049906 0.2075772 0.2573796 0.2653760 0.3484287 0.3605975 0.3759826 0.3766355 0.3793152 0.4693045 0.5026472 0.5121050 0.5640852 0.7125295 0.7568092 0.7642258 0.7861101 0.7865898 0.7965878 0.8092393 0.8206272 0.8509024 0.8512599 0.8846713 0.9055898 0.9751285 0.9772772 1.0514616 1.0658595 1.0811753 1.1204437 1.1733706 1.1929859 1.2298581 1.3221696 1.4135179 1.4319266 1.4486419 1.4762564 1.5056648 1.5646912 1.5880213 1.5958717 1.6125301 1.6171419 1.7163653 1.7350981 1.7453560 1.7579357 1.8108380 1.8932509 1.9367415 1.9928801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 952.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1553.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 501.415 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.427 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.17857 0.50000 462 MATRIX SIZE 894 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4908305 -3.4886121 -3.4862342 -3.4840435 -3.4810592 -3.4800429 -2.5405379 -2.5385729 -2.1099370 -2.1097922 -2.1091221 -2.1090735 -2.1086947 -2.1086416 -2.1086396 -2.1085705 -2.1071618 -2.1071498 -1.3790131 -1.3403141 -1.1479230 -1.1439563 -1.1432399 -1.1413197 -1.1347018 -1.1141228 -0.3993898 -0.3302171 -0.0472912 -0.0244508 -0.0097459 0.0054348 0.0266361 0.0731470 0.1350427 0.1610233 0.1852815 0.2050089 0.2076552 0.2573747 0.2652439 0.3484738 0.3607251 0.3762121 0.3766338 0.3793092 0.4693787 0.5020561 0.5117608 0.5652195 0.7113747 0.7587182 0.7674668 0.7848746 0.7857850 0.7935534 0.8105544 0.8201346 0.8488395 0.8512843 0.8845241 0.9046987 0.9757408 0.9765802 1.0507523 1.0651920 1.0806354 1.1256339 1.1728837 1.1943171 1.2293470 1.3234938 1.4229200 1.4257732 1.4516911 1.4761447 1.5071923 1.5590747 1.5832022 1.5972858 1.6128685 1.6134505 1.7169048 1.7319292 1.7425494 1.7506872 1.8144911 1.9118364 1.9305040 1.9840279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 545.986 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.21429 0.00000 463 MATRIX SIZE 888 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908492 -3.4882505 -3.4866029 -3.4840342 -3.4810165 -3.4800816 -2.5403732 -2.5385582 -2.1099127 -2.1097742 -2.1090981 -2.1090838 -2.1087015 -2.1086552 -2.1086193 -2.1085734 -2.1071561 -2.1071523 -1.3783948 -1.3429200 -1.1480299 -1.1443310 -1.1434916 -1.1413467 -1.1328642 -1.1139007 -0.3930316 -0.3296850 -0.0475244 -0.0182548 -0.0041116 0.0061478 0.0180388 0.0732474 0.1309865 0.1744143 0.1756425 0.1939040 0.2085737 0.2609248 0.2645638 0.3432743 0.3526473 0.3704282 0.3744173 0.3759112 0.4696868 0.4986186 0.5187037 0.5423935 0.7230665 0.7285693 0.7466389 0.7810344 0.8085449 0.8114091 0.8302831 0.8349848 0.8447745 0.8697472 0.8856760 0.9345046 0.9829689 0.9889439 1.0272113 1.0739100 1.0869787 1.0999965 1.1687724 1.2043472 1.2283428 1.2390186 1.4008286 1.4124738 1.4293700 1.4809784 1.5594971 1.5839746 1.5900239 1.6218306 1.6707183 1.6885433 1.7114532 1.7371278 1.7720239 1.7743864 1.8324946 1.8504210 1.9541915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1650.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 412.592 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.892 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.17857 0.21429 0.08333 464 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908492 -3.4882501 -3.4866031 -3.4840339 -3.4810173 -3.4800809 -2.5403730 -2.5385579 -2.1099024 -2.1097650 -2.1090943 -2.1090865 -2.1087002 -2.1086671 -2.1085992 -2.1085664 -2.1071507 -2.1071307 -1.3783944 -1.3429191 -1.1480318 -1.1443258 -1.1434906 -1.1413441 -1.1328614 -1.1138974 -0.3930614 -0.3296200 -0.0475690 -0.0184526 -0.0041092 0.0061336 0.0181461 0.0732443 0.1309903 0.1720217 0.1781700 0.1940738 0.2084808 0.2609170 0.2644284 0.3433265 0.3527406 0.3706150 0.3744194 0.3759149 0.4697387 0.4981146 0.5181155 0.5436550 0.7212358 0.7308806 0.7481565 0.7813896 0.8086618 0.8103952 0.8275586 0.8346489 0.8450645 0.8699166 0.8851438 0.9306422 0.9780942 0.9940337 1.0328286 1.0743878 1.0862051 1.0996147 1.1686893 1.1964081 1.2319948 1.2479873 1.4021572 1.4119819 1.4304522 1.4810483 1.5580802 1.5811338 1.5909962 1.6206102 1.6646717 1.6715358 1.7342423 1.7430690 1.7603258 1.7833890 1.8216840 1.8426847 1.9523580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 933.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1591.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 464.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.21429 0.16667 465 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908492 -3.4882499 -3.4866036 -3.4840342 -3.4810182 -3.4800809 -2.5403727 -2.5385585 -2.1099149 -2.1097560 -2.1091027 -2.1090885 -2.1087083 -2.1086704 -2.1086068 -2.1085774 -2.1071535 -2.1071360 -1.3783949 -1.3429192 -1.1480419 -1.1443200 -1.1434883 -1.1413495 -1.1328653 -1.1138969 -0.3931435 -0.3294419 -0.0476927 -0.0189795 -0.0041046 0.0060903 0.0184261 0.0732279 0.1309982 0.1694135 0.1811449 0.1945443 0.2081991 0.2608948 0.2640677 0.3434683 0.3529976 0.3711132 0.3744156 0.3759032 0.4698782 0.4967487 0.5167310 0.5469163 0.7176844 0.7358097 0.7523914 0.7821931 0.8066742 0.8090871 0.8222330 0.8313455 0.8467531 0.8696467 0.8837094 0.9224251 0.9746782 0.9965171 1.0434870 1.0793691 1.0847861 1.0985230 1.1684555 1.1872866 1.2301103 1.2713262 1.4024203 1.4142728 1.4338292 1.4810818 1.5483387 1.5767660 1.5957607 1.6165553 1.6513790 1.6554157 1.7408052 1.7560243 1.7704847 1.7865245 1.8002270 1.8254157 1.9484063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 972.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 384.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.21429 0.25000 466 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908491 -3.4882499 -3.4866034 -3.4840341 -3.4810186 -3.4800811 -2.5403727 -2.5385585 -2.1099162 -2.1097554 -2.1091017 -2.1090877 -2.1086975 -2.1086751 -2.1086047 -2.1085776 -2.1071629 -2.1071398 -1.3783944 -1.3429190 -1.1480514 -1.1443083 -1.1434881 -1.1413607 -1.1328649 -1.1138915 -0.3932548 -0.3291986 -0.0478689 -0.0196710 -0.0040972 0.0060273 0.0187964 0.0732086 0.1310108 0.1672337 0.1838319 0.1952239 0.2077753 0.2608695 0.2635722 0.3436661 0.3533616 0.3717815 0.3744195 0.3758924 0.4700912 0.4949286 0.5152019 0.5511413 0.7136152 0.7423820 0.7587668 0.7827541 0.8000900 0.8099170 0.8161929 0.8273606 0.8487804 0.8675723 0.8823034 0.9148177 0.9731313 0.9963520 1.0463713 1.0817035 1.0950048 1.0997411 1.1685824 1.1823085 1.2265529 1.2947850 1.4013287 1.4200632 1.4406724 1.4808481 1.5282757 1.5778071 1.6023443 1.6082417 1.6389342 1.6443099 1.7301663 1.7628697 1.7713734 1.7824233 1.7908823 1.8298749 1.9434141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 666.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 512.987 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.255 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.21429 0.33333 467 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908489 -3.4882506 -3.4866031 -3.4840339 -3.4810184 -3.4800812 -2.5403724 -2.5385585 -2.1099194 -2.1097522 -2.1091020 -2.1090784 -2.1086786 -2.1086726 -2.1086294 -2.1085843 -2.1071633 -2.1071226 -1.3783943 -1.3429177 -1.1480600 -1.1443024 -1.1434818 -1.1413682 -1.1328642 -1.1138866 -0.3933654 -0.3289556 -0.0480532 -0.0203334 -0.0040909 0.0059608 0.0191523 0.0731918 0.1310225 0.1656024 0.1859812 0.1959561 0.2072922 0.2608482 0.2630698 0.3438635 0.3537336 0.3724425 0.3744160 0.3758812 0.4703330 0.4931323 0.5139548 0.5552739 0.7097518 0.7497186 0.7661388 0.7823742 0.7925565 0.8081293 0.8134385 0.8245820 0.8495381 0.8637196 0.8814659 0.9097720 0.9720380 0.9959968 1.0437950 1.0800698 1.0949677 1.1199227 1.1698139 1.1802710 1.2231102 1.3097281 1.4059077 1.4251241 1.4508332 1.4799032 1.5085109 1.5755754 1.5966165 1.6088347 1.6303798 1.6380230 1.7240492 1.7441910 1.7654243 1.7726539 1.7917269 1.8635288 1.9383833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2326.214 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1246.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 479.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.21429 0.41667 468 MATRIX SIZE 887 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908488 -3.4882503 -3.4866030 -3.4840338 -3.4810182 -3.4800803 -2.5403723 -2.5385585 -2.1099152 -2.1097496 -2.1091011 -2.1090755 -2.1086728 -2.1086581 -2.1086370 -2.1085780 -2.1071544 -2.1071338 -1.3783935 -1.3429183 -1.1480656 -1.1442939 -1.1434811 -1.1413707 -1.1328640 -1.1138843 -0.3934460 -0.3287781 -0.0481945 -0.0208018 -0.0040847 0.0059123 0.0194049 0.0731773 0.1310321 0.1645927 0.1873725 0.1965394 0.2068963 0.2608317 0.2626984 0.3440148 0.3540092 0.3729175 0.3744055 0.3758721 0.4705334 0.4918273 0.5131803 0.5583050 0.7069374 0.7561053 0.7726999 0.7808129 0.7874387 0.8022961 0.8162757 0.8225749 0.8478554 0.8608619 0.8811129 0.9071977 0.9711507 0.9961127 1.0409910 1.0788809 1.0940008 1.1358579 1.1727946 1.1796371 1.2206905 1.3133635 1.4166406 1.4287850 1.4597235 1.4783248 1.4977522 1.5586790 1.5953532 1.6126603 1.6264846 1.6344461 1.7226623 1.7325775 1.7527633 1.7608199 1.8006116 1.8975437 1.9335201 1.9912924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1524.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 544.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.21429 0.50000 469 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908492 -3.4882501 -3.4866028 -3.4840331 -3.4810170 -3.4800799 -2.5403725 -2.5385575 -2.1099028 -2.1097503 -2.1090967 -2.1090596 -2.1086684 -2.1086337 -2.1086274 -2.1085724 -2.1071203 -2.1071203 -1.3783901 -1.3429172 -1.1480645 -1.1442866 -1.1434822 -1.1413707 -1.1328535 -1.1138751 -0.3934754 -0.3287129 -0.0482471 -0.0209657 -0.0040823 0.0058956 0.0194968 0.0731747 0.1310353 0.1642512 0.1878573 0.1967658 0.2067387 0.2608288 0.2625631 0.3440719 0.3541156 0.3730998 0.3744026 0.3758726 0.4706163 0.4913482 0.5129222 0.5594244 0.7059085 0.7588567 0.7758108 0.7793233 0.7864029 0.7993157 0.8188204 0.8209991 0.8462710 0.8601935 0.8809937 0.9064422 0.9707844 0.9962971 1.0399355 1.0784564 1.0936278 1.1412795 1.1751656 1.1793650 1.2198259 1.3129427 1.4228747 1.4300758 1.4620550 1.4779574 1.4970127 1.5474085 1.5965243 1.6139069 1.6253656 1.6332534 1.7217439 1.7309525 1.7479539 1.7546741 1.8041779 1.9192932 1.9267413 1.9794894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 889 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 889 128 allocate hpanel 0.9 MB dimensions 889 128 allocate spanelus 0.9 MB dimensions 889 128 allocate slen 0.9 MB dimensions 889 128 allocate x2 0.9 MB dimensions 889 128 allocate legendre 11.3 MB dimensions 889 13 128 allocate al,bl (row) 0.3 MB dimensions 889 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 889 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) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 975.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1494.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 567.754 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.741 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.25000 0.00000 470 MATRIX SIZE 889 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908246 -3.4878790 -3.4869838 -3.4840678 -3.4809709 -3.4801246 -2.5401918 -2.5385509 -2.1098862 -2.1097466 -2.1091095 -2.1090944 -2.1087265 -2.1086938 -2.1086282 -2.1085752 -2.1071481 -2.1071451 -1.3776169 -1.3457737 -1.1480117 -1.1446709 -1.1436777 -1.1414672 -1.1310047 -1.1138090 -0.3865336 -0.3279832 -0.0478298 -0.0157444 0.0018560 0.0059140 0.0118135 0.0723649 0.1265845 0.1694955 0.1795529 0.1912635 0.2103917 0.2615538 0.2651870 0.3357890 0.3490669 0.3675301 0.3719504 0.3730038 0.4710756 0.4869927 0.5163356 0.5397043 0.7168656 0.7277411 0.7545705 0.7751254 0.8118690 0.8142984 0.8277864 0.8384527 0.8458968 0.8719308 0.8894933 0.9328404 0.9866615 1.0040402 1.0339125 1.0755627 1.0951983 1.1071965 1.1650225 1.1988800 1.2224760 1.2502673 1.3896080 1.4090304 1.4294792 1.4752316 1.5853717 1.5954239 1.6141407 1.6386905 1.6498479 1.6806971 1.7057270 1.7333103 1.7812875 1.7937243 1.8438858 1.8566230 1.9673731 1.9942495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 959.454 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.580 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.25000 0.08333 471 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908247 -3.4878785 -3.4869832 -3.4840675 -3.4809707 -3.4801241 -2.5401914 -2.5385508 -2.1098837 -2.1097448 -2.1090945 -2.1090921 -2.1087190 -2.1086786 -2.1086000 -2.1085784 -2.1071424 -2.1071158 -1.3776161 -1.3457724 -1.1480121 -1.1446664 -1.1436720 -1.1414626 -1.1310045 -1.1138046 -0.3865521 -0.3279388 -0.0478809 -0.0158595 0.0018586 0.0059335 0.0118582 0.0723626 0.1265550 0.1686535 0.1805762 0.1913752 0.2102844 0.2614276 0.2651855 0.3358541 0.3491291 0.3676530 0.3719497 0.3730055 0.4711168 0.4866355 0.5160808 0.5406479 0.7155574 0.7294595 0.7560842 0.7756731 0.8120986 0.8131065 0.8261274 0.8372993 0.8469900 0.8722843 0.8878497 0.9294557 0.9805390 1.0120461 1.0359522 1.0773283 1.0938177 1.1071351 1.1649428 1.1944414 1.2284923 1.2535070 1.3923614 1.4084951 1.4294102 1.4755048 1.5779675 1.5959850 1.6148951 1.6339678 1.6502109 1.6674842 1.7248951 1.7380523 1.7704343 1.8013946 1.8341895 1.8511004 1.9593893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1007.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 558.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.25000 0.16667 472 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908248 -3.4878787 -3.4869833 -3.4840676 -3.4809715 -3.4801241 -2.5401913 -2.5385510 -2.1098920 -2.1097315 -2.1091036 -2.1090962 -2.1087179 -2.1086815 -2.1086069 -2.1085808 -2.1071488 -2.1071248 -1.3776163 -1.3457742 -1.1480206 -1.1446614 -1.1436688 -1.1414676 -1.1310078 -1.1138037 -0.3866025 -0.3278186 -0.0480286 -0.0161676 0.0018620 0.0059751 0.0119779 0.0723497 0.1264750 0.1668721 0.1828720 0.1916585 0.2099702 0.2610746 0.2651606 0.3360293 0.3492927 0.3679784 0.3719441 0.3729967 0.4712384 0.4856744 0.5154142 0.5432166 0.7125209 0.7337782 0.7603067 0.7767408 0.8089290 0.8125685 0.8221454 0.8342727 0.8494526 0.8731023 0.8829930 0.9223340 0.9742923 1.0176465 1.0411600 1.0843832 1.0930403 1.1069902 1.1646985 1.1893666 1.2305217 1.2686715 1.3979822 1.4071752 1.4316025 1.4759675 1.5579279 1.5956740 1.6160442 1.6265489 1.6472018 1.6566969 1.7419493 1.7494546 1.7648146 1.7996774 1.8191798 1.8391913 1.9495531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 561.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.580 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.25000 0.25000 473 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908246 -3.4878788 -3.4869829 -3.4840672 -3.4809720 -3.4801241 -2.5401912 -2.5385510 -2.1098913 -2.1097270 -2.1090972 -2.1090898 -2.1087003 -2.1086893 -2.1086130 -2.1085742 -2.1071635 -2.1071226 -1.3776159 -1.3457731 -1.1480298 -1.1446496 -1.1436679 -1.1414778 -1.1310036 -1.1137990 -0.3866715 -0.3276546 -0.0482334 -0.0165700 0.0018687 0.0060100 0.0121494 0.0723342 0.1263694 0.1650468 0.1854818 0.1919933 0.2095134 0.2605940 0.2651336 0.3362734 0.3495204 0.3684168 0.3719346 0.3729896 0.4714327 0.4843884 0.5145800 0.5467653 0.7089678 0.7399774 0.7664130 0.7775844 0.8019751 0.8133058 0.8176391 0.8309642 0.8519289 0.8734019 0.8764641 0.9160843 0.9702810 1.0179660 1.0414267 1.0862773 1.1039503 1.1120487 1.1648334 1.1870597 1.2265609 1.2889828 1.3987882 1.4106658 1.4397865 1.4761065 1.5321194 1.5886317 1.6116545 1.6270232 1.6417221 1.6551860 1.7351970 1.7624291 1.7696948 1.7793041 1.8123806 1.8439951 1.9407632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1349.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 566.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.25000 0.33333 474 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908243 -3.4878788 -3.4869830 -3.4840672 -3.4809719 -3.4801237 -2.5401908 -2.5385511 -2.1098924 -2.1097279 -2.1090954 -2.1090892 -2.1086930 -2.1086780 -2.1086144 -2.1085726 -2.1071606 -2.1071142 -1.3776157 -1.3457726 -1.1480378 -1.1446382 -1.1436654 -1.1414816 -1.1310040 -1.1137952 -0.3867400 -0.3274907 -0.0484417 -0.0169511 0.0018752 0.0060255 0.0123261 0.0723168 0.1262659 0.1635830 0.1879049 0.1921936 0.2090231 0.2601088 0.2651026 0.3365211 0.3497502 0.3688525 0.3719222 0.3729671 0.4716650 0.4831160 0.5138122 0.5503967 0.7057496 0.7472859 0.7724900 0.7777769 0.7945998 0.8105736 0.8169861 0.8285104 0.8525268 0.8690866 0.8745627 0.9120813 0.9673417 1.0179439 1.0372399 1.0854413 1.1046862 1.1341115 1.1667568 1.1864140 1.2219216 1.3017609 1.4017081 1.4165082 1.4534251 1.4757837 1.5075129 1.5677007 1.6133609 1.6259951 1.6420942 1.6563226 1.7275792 1.7534944 1.7633725 1.7751568 1.8059119 1.8705646 1.9332013 1.9993972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 888 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 888 128 allocate hpanel 0.9 MB dimensions 888 128 allocate spanelus 0.9 MB dimensions 888 128 allocate slen 0.9 MB dimensions 888 128 allocate x2 0.9 MB dimensions 888 128 allocate legendre 11.3 MB dimensions 888 13 128 allocate al,bl (row) 0.3 MB dimensions 888 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 888 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1014.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 569.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.25000 0.41667 475 MATRIX SIZE 888 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908254 -3.4878793 -3.4869831 -3.4840673 -3.4809712 -3.4801236 -2.5401912 -2.5385509 -2.1099044 -2.1097440 -2.1090995 -2.1090985 -2.1086931 -2.1086706 -2.1086365 -2.1085736 -2.1071404 -2.1071308 -1.3776126 -1.3457740 -1.1480457 -1.1446330 -1.1436681 -1.1414883 -1.1310060 -1.1137914 -0.3867906 -0.3273712 -0.0486017 -0.0172176 0.0018781 0.0060242 0.0124581 0.0723016 0.1261877 0.1626531 0.1898496 0.1920525 0.2086366 0.2597484 0.2650807 0.3367061 0.3499220 0.3691634 0.3719074 0.3729432 0.4718664 0.4821724 0.5132839 0.5531280 0.7034868 0.7543039 0.7736187 0.7788085 0.7912447 0.8052271 0.8197467 0.8267810 0.8496859 0.8665749 0.8740511 0.9099673 0.9652948 1.0190879 1.0324320 1.0849571 1.1043568 1.1489749 1.1739531 1.1858495 1.2186136 1.3025311 1.4125333 1.4212187 1.4678672 1.4761164 1.4887240 1.5426453 1.6172364 1.6236674 1.6439159 1.6585636 1.7212095 1.7377986 1.7598765 1.7753262 1.8030724 1.9014983 1.9278188 1.9819821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 572.433 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.25000 0.50000 476 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908251 -3.4878795 -3.4869828 -3.4840674 -3.4809707 -3.4801235 -2.5401912 -2.5385508 -2.1099057 -2.1097474 -2.1091050 -2.1090892 -2.1086813 -2.1086560 -2.1086351 -2.1085767 -2.1071349 -2.1071194 -1.3776118 -1.3457734 -1.1480459 -1.1446297 -1.1436681 -1.1414854 -1.1310071 -1.1137913 -0.3868085 -0.3273273 -0.0486576 -0.0173122 0.0018799 0.0060213 0.0125078 0.0722970 0.1261608 0.1623364 0.1909167 0.1916315 0.2084882 0.2596178 0.2650743 0.3367769 0.3499877 0.3692842 0.3719036 0.3729306 0.4719545 0.4818256 0.5130983 0.5541568 0.7026950 0.7578180 0.7722301 0.7789477 0.7921340 0.8022312 0.8217316 0.8258563 0.8474493 0.8664108 0.8737895 0.9093404 0.9645148 1.0201688 1.0300552 1.0848173 1.1041931 1.1524001 1.1812780 1.1841110 1.2174306 1.3003654 1.4199647 1.4228962 1.4718261 1.4781036 1.4839779 1.5287607 1.6190358 1.6227458 1.6444358 1.6598476 1.7177948 1.7326263 1.7618721 1.7706966 1.8037294 1.9203339 1.9242916 1.9702054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1211.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 565.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.116 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.28571 0.00000 477 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907583 -3.4875020 -3.4873693 -3.4841435 -3.4809190 -3.4801726 -2.5399999 -2.5385536 -2.1098656 -2.1097434 -2.1091149 -2.1090917 -2.1087344 -2.1087032 -2.1085890 -2.1085846 -2.1071347 -2.1071096 -1.3766578 -1.3487927 -1.1478497 -1.1449223 -1.1438589 -1.1416403 -1.1291447 -1.1139037 -0.3794494 -0.3266281 -0.0474998 -0.0132209 0.0025660 0.0080606 0.0085839 0.0706358 0.1210589 0.1570882 0.1863170 0.1953547 0.2122502 0.2582294 0.2701348 0.3279453 0.3462061 0.3639446 0.3676321 0.3719481 0.4720000 0.4773041 0.5137078 0.5371801 0.7122896 0.7276022 0.7611968 0.7701184 0.8139403 0.8165921 0.8223640 0.8439622 0.8463736 0.8672515 0.8965292 0.9313135 0.9878617 1.0152690 1.0482998 1.0775879 1.0953570 1.1057600 1.1791424 1.2010240 1.2164958 1.2686366 1.3764783 1.3913174 1.4435790 1.4645136 1.6028042 1.6066850 1.6268488 1.6483747 1.6538463 1.6771738 1.7017203 1.7373703 1.7804115 1.8187788 1.8534890 1.8658333 1.9844325 1.9846983 1.9898395 1.9975986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 924.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1474.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 420.093 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.17857 0.28571 0.08333 478 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907576 -3.4875022 -3.4873693 -3.4841439 -3.4809188 -3.4801725 -2.5400001 -2.5385537 -2.1098632 -2.1097450 -2.1091191 -2.1090988 -2.1087348 -2.1086944 -2.1086011 -2.1085782 -2.1071371 -2.1071200 -1.3766586 -1.3487920 -1.1478503 -1.1449216 -1.1438584 -1.1416431 -1.1291470 -1.1139035 -0.3794570 -0.3266027 -0.0475632 -0.0132567 0.0026445 0.0080616 0.0085347 0.0706299 0.1210417 0.1567847 0.1867575 0.1954476 0.2121354 0.2581145 0.2701234 0.3280062 0.3462442 0.3640127 0.3676277 0.3719349 0.4720162 0.4770908 0.5136552 0.5379081 0.7112815 0.7289529 0.7625661 0.7707447 0.8137744 0.8153832 0.8213538 0.8419595 0.8483270 0.8676264 0.8945118 0.9286464 0.9811613 1.0235117 1.0477763 1.0805959 1.0940469 1.1057770 1.1790865 1.1982023 1.2240678 1.2684349 1.3785768 1.3932668 1.4416571 1.4650937 1.5873403 1.6100337 1.6242971 1.6489135 1.6525812 1.6725464 1.7172587 1.7405027 1.7718508 1.8237018 1.8482691 1.8613301 1.9661543 1.9847518 1.9947754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1007.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 384.789 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.28571 0.16667 479 MATRIX SIZE 886 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907573 -3.4875023 -3.4873694 -3.4841440 -3.4809198 -3.4801724 -2.5399997 -2.5385541 -2.1098709 -2.1097265 -2.1091142 -2.1091008 -2.1087330 -2.1087033 -2.1086116 -2.1085817 -2.1071441 -2.1071272 -1.3766586 -1.3487920 -1.1478603 -1.1449158 -1.1438519 -1.1416478 -1.1291485 -1.1139032 -0.3794779 -0.3265341 -0.0477419 -0.0133534 0.0028584 0.0080645 0.0083985 0.0706190 0.1209964 0.1559949 0.1879366 0.1956905 0.2118137 0.2577953 0.2700987 0.3281763 0.3463448 0.3641926 0.3676209 0.3719003 0.4720656 0.4765143 0.5134839 0.5399423 0.7089114 0.7327212 0.7661967 0.7723476 0.8100208 0.8150923 0.8187645 0.8389858 0.8513954 0.8683730 0.8884304 0.9229849 0.9725195 1.0302584 1.0477360 1.0857646 1.0989136 1.1061417 1.1789730 1.1950980 1.2347602 1.2723656 1.3814219 1.4001396 1.4386484 1.4659959 1.5610307 1.6015782 1.6231966 1.6415578 1.6577200 1.6727240 1.7375430 1.7487840 1.7608455 1.8163529 1.8435518 1.8552811 1.9500852 1.9820007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1650.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1260.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 388.322 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.28571 0.25000 480 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907574 -3.4875025 -3.4873692 -3.4841431 -3.4809204 -3.4801724 -2.5399995 -2.5385542 -2.1098670 -2.1097269 -2.1091030 -2.1090928 -2.1087179 -2.1086992 -2.1086171 -2.1085814 -2.1071549 -2.1071227 -1.3766585 -1.3487899 -1.1478689 -1.1449051 -1.1438475 -1.1416557 -1.1291471 -1.1139011 -0.3795062 -0.3264402 -0.0479873 -0.0134712 0.0031392 0.0080683 0.0082115 0.0706076 0.1209368 0.1549969 0.1895122 0.1960008 0.2113517 0.2573595 0.2700679 0.3284156 0.3464884 0.3644335 0.3676111 0.3718602 0.4721615 0.4757312 0.5132017 0.5428396 0.7062451 0.7383507 0.7699343 0.7752188 0.8030740 0.8149592 0.8163629 0.8362329 0.8548066 0.8684525 0.8799505 0.9179210 0.9662204 1.0279633 1.0477059 1.0851657 1.1049952 1.1227583 1.1791630 1.1930345 1.2372783 1.2849683 1.3827418 1.4089608 1.4410480 1.4663016 1.5319502 1.5817353 1.6262615 1.6337052 1.6651531 1.6750930 1.7393957 1.7586126 1.7614601 1.7942422 1.8436495 1.8592648 1.9369207 1.9777833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.750 304.946 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 571.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.28571 0.33333 481 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907574 -3.4875024 -3.4873690 -3.4841425 -3.4809199 -3.4801724 -2.5399993 -2.5385539 -2.1098614 -2.1097227 -2.1091008 -2.1090906 -2.1087016 -2.1086887 -2.1086178 -2.1085740 -2.1071515 -2.1071141 -1.3766581 -1.3487897 -1.1478756 -1.1448928 -1.1438452 -1.1416574 -1.1291451 -1.1138980 -0.3795341 -0.3263461 -0.0482333 -0.0135717 0.0034108 0.0080061 0.0080882 0.0705964 0.1208773 0.1540763 0.1910910 0.1962638 0.2108628 0.2569204 0.2700340 0.3286601 0.3466332 0.3646703 0.3676008 0.3718151 0.4723276 0.4749258 0.5128736 0.5458785 0.7040664 0.7452871 0.7706252 0.7796006 0.7964774 0.8101909 0.8184767 0.8342203 0.8578822 0.8656981 0.8734359 0.9145348 0.9615849 1.0238145 1.0461514 1.0848229 1.1050279 1.1488544 1.1810462 1.1915712 1.2355092 1.2943291 1.3875918 1.4151601 1.4524179 1.4661932 1.5050474 1.5554102 1.6252699 1.6344032 1.6706584 1.6788211 1.7327577 1.7512246 1.7673461 1.7836481 1.8383080 1.8785670 1.9265812 1.9704309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1912.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1251.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 473.172 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.28571 0.41667 482 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907582 -3.4875026 -3.4873687 -3.4841426 -3.4809196 -3.4801721 -2.5399996 -2.5385537 -2.1098542 -2.1097237 -2.1091007 -2.1090918 -2.1087030 -2.1086808 -2.1086282 -2.1085808 -2.1071302 -2.1071202 -1.3766550 -1.3487908 -1.1478807 -1.1448857 -1.1438457 -1.1416617 -1.1291444 -1.1138964 -0.3795552 -0.3262775 -0.0484172 -0.0136378 0.0036037 0.0078706 0.0080845 0.0705846 0.1208351 0.1534425 0.1922894 0.1963965 0.2104821 0.2565957 0.2700093 0.3288428 0.3467399 0.3648375 0.3675929 0.3717704 0.4725394 0.4742627 0.5126087 0.5481961 0.7027144 0.7523610 0.7686464 0.7807172 0.7955334 0.8050701 0.8210944 0.8328963 0.8567369 0.8637163 0.8708065 0.9126038 0.9584810 1.0211249 1.0443628 1.0849073 1.1049903 1.1651035 1.1868065 1.1933554 1.2338081 1.2917412 1.3997491 1.4199650 1.4632329 1.4692710 1.4857584 1.5273399 1.6222912 1.6397776 1.6720365 1.6848840 1.7254413 1.7338746 1.7733328 1.7861084 1.8291319 1.9037146 1.9209111 1.9596188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1007.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 558.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.28571 0.50000 483 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907587 -3.4875033 -3.4873687 -3.4841426 -3.4809193 -3.4801724 -2.5399996 -2.5385539 -2.1098566 -2.1097269 -2.1091109 -2.1090997 -2.1087072 -2.1086998 -2.1086255 -2.1085799 -2.1071269 -2.1071107 -1.3766542 -1.3487913 -1.1478846 -1.1448858 -1.1438471 -1.1416628 -1.1291454 -1.1138961 -0.3795627 -0.3262524 -0.0484864 -0.0136593 0.0036738 0.0078156 0.0080838 0.0705803 0.1208189 0.1532174 0.1927492 0.1964207 0.2103358 0.2564764 0.2699985 0.3289073 0.3467779 0.3649021 0.3675889 0.3717549 0.4726658 0.4739671 0.5125054 0.5490583 0.7022995 0.7563301 0.7664308 0.7798016 0.7989655 0.8007065 0.8225436 0.8323737 0.8542230 0.8649836 0.8695272 0.9120084 0.9573453 1.0202854 1.0435974 1.0850008 1.1049509 1.1683692 1.1878641 1.1996524 1.2331772 1.2873513 1.4075490 1.4226988 1.4639346 1.4679178 1.4903318 1.5084654 1.6213700 1.6422265 1.6719708 1.6885505 1.7207351 1.7271225 1.7769725 1.7871395 1.8246174 1.9130480 1.9253666 1.9503965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 537.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.00000 484 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906483 -3.4877561 -3.4871247 -3.4842600 -3.4808627 -3.4802253 -2.5398038 -2.5385701 -2.1098377 -2.1097310 -2.1091175 -2.1091005 -2.1087380 -2.1087181 -2.1085832 -2.1085743 -2.1071256 -2.1070982 -1.3755014 -1.3518883 -1.1475807 -1.1450505 -1.1440556 -1.1418856 -1.1273045 -1.1142152 -0.3719724 -0.3258559 -0.0465068 -0.0107492 -0.0034024 0.0078087 0.0144236 0.0681104 0.1153010 0.1440887 0.1939565 0.2009551 0.2142465 0.2547100 0.2755332 0.3206204 0.3436537 0.3598047 0.3632375 0.3707099 0.4698741 0.4718980 0.5115084 0.5344171 0.7096068 0.7276939 0.7660208 0.7664370 0.8124056 0.8182921 0.8218258 0.8439201 0.8461497 0.8639410 0.9030434 0.9309572 0.9917071 1.0176183 1.0642200 1.0779131 1.0909291 1.1008388 1.1997958 1.2069242 1.2174619 1.2927577 1.3673350 1.3776811 1.4531034 1.4554432 1.5898935 1.6141346 1.6297037 1.6595364 1.6711732 1.6807489 1.7092303 1.7580661 1.7739427 1.8377650 1.8599384 1.8755405 1.9288379 1.9666720 1.9783995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1595.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 541.325 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.08333 485 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906484 -3.4877559 -3.4871250 -3.4842598 -3.4808625 -3.4802254 -2.5398039 -2.5385702 -2.1098377 -2.1097392 -2.1091205 -2.1091010 -2.1087323 -2.1087192 -2.1085893 -2.1085847 -2.1071306 -2.1071128 -1.3755017 -1.3518886 -1.1475827 -1.1450504 -1.1440573 -1.1418882 -1.1273039 -1.1142167 -0.3719704 -0.3258456 -0.0465885 -0.0107152 -0.0033553 0.0077601 0.0144255 0.0681079 0.1153124 0.1439058 0.1942245 0.2010226 0.2141354 0.2546102 0.2755218 0.3206775 0.3436738 0.3598329 0.3632367 0.3706889 0.4696927 0.4719445 0.5115639 0.5350090 0.7089003 0.7288813 0.7659314 0.7683559 0.8117155 0.8174223 0.8211757 0.8434466 0.8465162 0.8645415 0.9011368 0.9290057 0.9825877 1.0253464 1.0614012 1.0827810 1.0920517 1.1006231 1.2001062 1.2062127 1.2233124 1.2914213 1.3671339 1.3827867 1.4489487 1.4574566 1.5791276 1.6117387 1.6257241 1.6509455 1.6817623 1.6845607 1.7162983 1.7596118 1.7667611 1.8451065 1.8572736 1.8699704 1.9281594 1.9651381 1.9744117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.16667 486 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906478 -3.4877557 -3.4871250 -3.4842599 -3.4808627 -3.4802253 -2.5398035 -2.5385705 -2.1098457 -2.1097236 -2.1091197 -2.1090954 -2.1087276 -2.1087050 -2.1086028 -2.1085760 -2.1071336 -2.1071073 -1.3755020 -1.3518884 -1.1475898 -1.1450425 -1.1440526 -1.1418888 -1.1273046 -1.1142148 -0.3719654 -0.3258168 -0.0468048 -0.0106226 -0.0032342 0.0076345 0.0144322 0.0680998 0.1153447 0.1434132 0.1949622 0.2012064 0.2138275 0.2543427 0.2754970 0.3208354 0.3437322 0.3599079 0.3632260 0.3706328 0.4692504 0.4720352 0.5116889 0.5366652 0.7073428 0.7322683 0.7667200 0.7723791 0.8084927 0.8160887 0.8195683 0.8421249 0.8479529 0.8660774 0.8953661 0.9245532 0.9703813 1.0289755 1.0596266 1.0848657 1.1000430 1.1073300 1.1987279 1.2056751 1.2377107 1.2897620 1.3674574 1.3944489 1.4433796 1.4583359 1.5544423 1.5958740 1.6259158 1.6440622 1.6873452 1.6946525 1.7325045 1.7564953 1.7639138 1.8351598 1.8592254 1.8708460 1.9271827 1.9490271 1.9840437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 565.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.25000 487 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906485 -3.4877558 -3.4871252 -3.4842597 -3.4808639 -3.4802259 -2.5398039 -2.5385709 -2.1098455 -2.1097192 -2.1091138 -2.1090954 -2.1087378 -2.1087115 -2.1086184 -2.1085803 -2.1071470 -2.1071239 -1.3755017 -1.3518901 -1.1476000 -1.1450353 -1.1440505 -1.1418999 -1.1273073 -1.1142166 -0.3719584 -0.3257780 -0.0471034 -0.0104859 -0.0030796 0.0074571 0.0144391 0.0680885 0.1153883 0.1427592 0.1959728 0.2014508 0.2133878 0.2539704 0.2754607 0.3210489 0.3438118 0.3599933 0.3632098 0.3705585 0.4687300 0.4720971 0.5117897 0.5390127 0.7057993 0.7374197 0.7674254 0.7775053 0.8023519 0.8139053 0.8189177 0.8404868 0.8501156 0.8676747 0.8864792 0.9200539 0.9613705 1.0229951 1.0614046 1.0836774 1.0994808 1.1348389 1.1950523 1.2061211 1.2515773 1.2917770 1.3687688 1.4062404 1.4422353 1.4579197 1.5250362 1.5725166 1.6252408 1.6428245 1.6921264 1.7011269 1.7422211 1.7549034 1.7673132 1.8127875 1.8655343 1.8769834 1.9267951 1.9334327 1.9997587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 540.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.33333 488 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906490 -3.4877558 -3.4871250 -3.4842589 -3.4808629 -3.4802252 -2.5398039 -2.5385701 -2.1098438 -2.1097228 -2.1091003 -2.1090929 -2.1087237 -2.1086950 -2.1086197 -2.1085685 -2.1071329 -2.1071100 -1.3754991 -1.3518898 -1.1476067 -1.1450217 -1.1440468 -1.1419018 -1.1273042 -1.1142111 -0.3719517 -0.3257387 -0.0473990 -0.0103299 -0.0029394 0.0072816 0.0144475 0.0680801 0.1154372 0.1421265 0.1970087 0.2016834 0.2129252 0.2535967 0.2754266 0.3212712 0.3438968 0.3600812 0.3631951 0.3704922 0.4682802 0.4721343 0.5118222 0.5414621 0.7049159 0.7438747 0.7670405 0.7817193 0.7964070 0.8101503 0.8203613 0.8391756 0.8526653 0.8687187 0.8770892 0.9166993 0.9550767 1.0158344 1.0630751 1.0828213 1.0990727 1.1649898 1.1909097 1.2081034 1.2578404 1.2944229 1.3745578 1.4133900 1.4508409 1.4569961 1.4965016 1.5448401 1.6223136 1.6482934 1.6938223 1.7065815 1.7389965 1.7546260 1.7698240 1.8009541 1.8712952 1.8835170 1.9175157 1.9299944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 561.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.32143 0.41667 489 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906491 -3.4877561 -3.4871253 -3.4842596 -3.4808634 -3.4802254 -2.5398037 -2.5385703 -2.1098406 -2.1097228 -2.1091169 -2.1091018 -2.1087202 -2.1086984 -2.1086248 -2.1085834 -2.1071317 -2.1071197 -1.3754988 -1.3518891 -1.1476113 -1.1450176 -1.1440468 -1.1419033 -1.1273082 -1.1142141 -0.3719466 -0.3257103 -0.0476153 -0.0102107 -0.0028496 0.0071509 0.0144517 0.0680699 0.1154751 0.1416743 0.1977915 0.2018354 0.2125640 0.2533221 0.2753949 0.3214311 0.3439552 0.3601346 0.3631817 0.3704294 0.4679756 0.4721479 0.5118016 0.5433119 0.7046709 0.7505910 0.7648381 0.7813734 0.7955137 0.8062159 0.8225060 0.8381860 0.8550973 0.8674404 0.8710485 0.9146569 0.9510455 1.0111434 1.0636948 1.0825486 1.0988571 1.1854846 1.1897203 1.2156779 1.2580116 1.2882721 1.3881303 1.4185937 1.4556209 1.4617290 1.4767880 1.5164321 1.6208204 1.6552153 1.6919531 1.7118157 1.7316800 1.7449395 1.7744692 1.8035261 1.8618380 1.9028215 1.9103187 1.9268471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1239.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 571.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.17857 0.32143 0.50000 490 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906487 -3.4877561 -3.4871252 -3.4842591 -3.4808628 -3.4802249 -2.5398034 -2.5385699 -2.1098349 -2.1097203 -2.1091163 -2.1090910 -2.1087100 -2.1086988 -2.1086072 -2.1085766 -2.1071253 -2.1071015 -1.3754978 -1.3518874 -1.1476099 -1.1450120 -1.1440441 -1.1419002 -1.1273061 -1.1142116 -0.3719446 -0.3256995 -0.0476936 -0.0101624 -0.0028174 0.0071047 0.0144545 0.0680688 0.1154897 0.1415111 0.1980878 0.2018857 0.2124282 0.2532236 0.2753894 0.3214946 0.3439788 0.3601632 0.3631790 0.3704101 0.4678697 0.4721525 0.5117842 0.5440051 0.7047174 0.7546289 0.7625128 0.7799846 0.7970502 0.8040948 0.8236365 0.8378447 0.8564397 0.8648171 0.8704127 0.9140324 0.9496364 1.0096175 1.0638054 1.0825353 1.0988089 1.1857425 1.1942711 1.2255685 1.2554671 1.2822310 1.3971823 1.4225164 1.4517090 1.4579590 1.4881925 1.4943244 1.6207122 1.6585900 1.6903429 1.7135938 1.7305274 1.7378432 1.7769727 1.8068297 1.8567676 1.9053700 1.9195416 1.9198646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1395.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 544.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.35714 0.00000 491 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904976 -3.4881386 -3.4867514 -3.4844155 -3.4808026 -3.4802823 -2.5396091 -2.5386036 -2.1098022 -2.1097299 -2.1091165 -2.1091047 -2.1087305 -2.1087271 -2.1085812 -2.1085753 -2.1071161 -2.1071004 -1.3741283 -1.3549897 -1.1472337 -1.1450422 -1.1442829 -1.1421967 -1.1254964 -1.1147514 -0.3643271 -0.3258983 -0.0448366 -0.0095957 -0.0083576 0.0070628 0.0208622 0.0648410 0.1100611 0.1321327 0.2017722 0.2066366 0.2165450 0.2511002 0.2810596 0.3140254 0.3415774 0.3553499 0.3591855 0.3688828 0.4646011 0.4704491 0.5104172 0.5313318 0.7088401 0.7274555 0.7644792 0.7688710 0.8100978 0.8192902 0.8237534 0.8378620 0.8457448 0.8642231 0.9089129 0.9314781 0.9969170 1.0169987 1.0720184 1.0735448 1.0889773 1.1002612 1.1983343 1.2119312 1.2457617 1.3156998 1.3670381 1.3722738 1.4525379 1.4579542 1.5701519 1.6075213 1.6382559 1.6652467 1.6784553 1.6816882 1.7371907 1.7616425 1.7925622 1.8388898 1.8578958 1.8712535 1.8837492 1.9495942 1.9738138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 523.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.35714 0.08333 492 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904976 -3.4881383 -3.4867513 -3.4844152 -3.4808023 -3.4802824 -2.5396089 -2.5386035 -2.1097963 -2.1097127 -2.1091157 -2.1091025 -2.1087299 -2.1087221 -2.1085883 -2.1085772 -2.1071167 -2.1071031 -1.3741285 -1.3549892 -1.1472339 -1.1450409 -1.1442793 -1.1421978 -1.1254958 -1.1147507 -0.3643181 -0.3258973 -0.0449336 -0.0096186 -0.0082430 0.0070377 0.0208653 0.0648393 0.1100978 0.1320052 0.2019289 0.2066842 0.2164564 0.2510253 0.2810505 0.3140756 0.3415856 0.3553514 0.3591806 0.3688604 0.4645069 0.4704308 0.5105349 0.5318333 0.7084735 0.7285922 0.7645131 0.7703771 0.8092979 0.8186652 0.8231252 0.8382408 0.8455326 0.8648382 0.9075340 0.9301760 0.9845723 1.0243784 1.0644668 1.0813861 1.0930997 1.1016156 1.2009250 1.2127750 1.2474927 1.3152020 1.3620236 1.3815872 1.4497550 1.4578659 1.5628064 1.6028712 1.6326833 1.6549498 1.6836414 1.6992430 1.7366299 1.7581034 1.7910487 1.8503933 1.8567551 1.8723682 1.8763187 1.9511570 1.9648813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1183.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1349.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 558.614 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.884 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.35714 0.16667 493 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904984 -3.4881380 -3.4867515 -3.4844155 -3.4808021 -3.4802829 -2.5396092 -2.5386039 -2.1098096 -2.1097188 -2.1091157 -2.1091007 -2.1087315 -2.1087143 -2.1085980 -2.1085808 -2.1071239 -2.1071023 -1.3741286 -1.3549911 -1.1472416 -1.1450369 -1.1442799 -1.1421989 -1.1254990 -1.1147526 -0.3642935 -0.3258945 -0.0451987 -0.0096598 -0.0079581 0.0069659 0.0208717 0.0648308 0.1102016 0.1316570 0.2023519 0.2068119 0.2162096 0.2508126 0.2810255 0.3142129 0.3416098 0.3553546 0.3591607 0.3687884 0.4642533 0.4703715 0.5108276 0.5331961 0.7077972 0.7318057 0.7648644 0.7740492 0.8062705 0.8170487 0.8218187 0.8393247 0.8450135 0.8663349 0.9031147 0.9267495 0.9682862 1.0235679 1.0633607 1.0840227 1.0975829 1.1171266 1.1999357 1.2205752 1.2536075 1.3143552 1.3593704 1.3952481 1.4438665 1.4568371 1.5426026 1.5865861 1.6268415 1.6489892 1.6903170 1.7237249 1.7346435 1.7536899 1.7908804 1.8481083 1.8617204 1.8673520 1.8843118 1.9415966 1.9645626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 540.388 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.35714 0.25000 494 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904982 -3.4881384 -3.4867516 -3.4844148 -3.4808022 -3.4802831 -2.5396093 -2.5386039 -2.1098100 -2.1097230 -2.1091114 -2.1090915 -2.1087442 -2.1087123 -2.1086102 -2.1085703 -2.1071234 -2.1071080 -1.3741285 -1.3549921 -1.1472497 -1.1450283 -1.1442787 -1.1422019 -1.1254961 -1.1147547 -0.3642598 -0.3258913 -0.0455524 -0.0096865 -0.0076000 0.0068647 0.0208803 0.0648237 0.1103490 0.1311859 0.2029320 0.2069945 0.2158636 0.2505235 0.2809915 0.3143994 0.3416387 0.3553560 0.3591345 0.3687009 0.4639390 0.4702956 0.5111836 0.5350927 0.7075447 0.7367058 0.7651396 0.7785068 0.8007051 0.8144088 0.8215036 0.8408665 0.8447941 0.8681802 0.8958274 0.9224740 0.9562001 1.0142478 1.0672731 1.0841581 1.0968242 1.1464898 1.1944363 1.2293889 1.2649172 1.3139900 1.3602437 1.4070299 1.4406863 1.4551203 1.5149432 1.5624869 1.6233017 1.6496586 1.6971385 1.7321618 1.7398825 1.7549005 1.7894825 1.8269254 1.8661447 1.8707052 1.9048755 1.9262865 1.9797309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.35714 0.33333 495 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904989 -3.4881389 -3.4867520 -3.4844153 -3.4808033 -3.4802836 -2.5396097 -2.5386039 -2.1098114 -2.1097260 -2.1091193 -2.1091022 -2.1087478 -2.1087220 -2.1086264 -2.1085888 -2.1071338 -2.1071214 -1.3741266 -1.3549935 -1.1472596 -1.1450233 -1.1442787 -1.1422113 -1.1254985 -1.1147575 -0.3642266 -0.3258881 -0.0459061 -0.0096911 -0.0072675 0.0067572 0.0208869 0.0648139 0.1105023 0.1307178 0.2035108 0.2071845 0.2155010 0.2502299 0.2809516 0.3145849 0.3416670 0.3553397 0.3591081 0.3686123 0.4636587 0.4702167 0.5114737 0.5370200 0.7080615 0.7427490 0.7645579 0.7818121 0.7946618 0.8108083 0.8226962 0.8416327 0.8459315 0.8695980 0.8873109 0.9186765 0.9482742 1.0052141 1.0717291 1.0832641 1.0953758 1.1792492 1.1886033 1.2346020 1.2743317 1.3126404 1.3667108 1.4129354 1.4465050 1.4535970 1.4854430 1.5346210 1.6211759 1.6558445 1.7000737 1.7323109 1.7382271 1.7660507 1.7838562 1.8080823 1.8728186 1.8808999 1.9099412 1.9223910 1.9945113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 544.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.35714 0.41667 496 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904985 -3.4881389 -3.4867520 -3.4844153 -3.4808033 -3.4802822 -2.5396095 -2.5386034 -2.1098084 -2.1097262 -2.1091139 -2.1090994 -2.1087363 -2.1087128 -2.1086196 -2.1085741 -2.1071177 -2.1071065 -1.3741255 -1.3549930 -1.1472622 -1.1450138 -1.1442758 -1.1422064 -1.1254973 -1.1147563 -0.3642016 -0.3258854 -0.0461590 -0.0096848 -0.0070301 0.0066793 0.0208934 0.0648081 0.1106202 0.1303771 0.2039369 0.2073320 0.2152251 0.2500180 0.2809287 0.3147286 0.3416985 0.3553323 0.3590900 0.3685482 0.4634685 0.4701653 0.5116536 0.5384570 0.7090700 0.7490569 0.7625872 0.7811155 0.7926827 0.8075789 0.8244799 0.8415032 0.8484803 0.8697123 0.8807241 0.9162730 0.9435899 0.9995729 1.0756894 1.0815493 1.0943047 1.1841754 1.2090625 1.2399244 1.2715326 1.3084784 1.3819419 1.4175220 1.4482567 1.4595021 1.4609802 1.5076968 1.6217209 1.6636509 1.6977440 1.7235217 1.7455442 1.7707787 1.7779590 1.7985007 1.8774082 1.8915722 1.9086631 1.9213603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1584.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 537.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.35714 0.50000 497 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904980 -3.4881394 -3.4867520 -3.4844153 -3.4808031 -3.4802823 -2.5396095 -2.5386036 -2.1098148 -2.1097303 -2.1091025 -2.1090991 -2.1087320 -2.1087115 -2.1086146 -2.1085742 -2.1071188 -2.1071174 -1.3741251 -1.3549932 -1.1472643 -1.1450099 -1.1442737 -1.1422072 -1.1255004 -1.1147583 -0.3641931 -0.3258847 -0.0462502 -0.0096824 -0.0069443 0.0066487 0.0208957 0.0648050 0.1106652 0.1302528 0.2040936 0.2073871 0.2151214 0.2499406 0.2809228 0.3147808 0.3417052 0.3553255 0.3590783 0.3685275 0.4634038 0.4701467 0.5117124 0.5389880 0.7095693 0.7527121 0.7605612 0.7795807 0.7931465 0.8061646 0.8252884 0.8413499 0.8499410 0.8689237 0.8785612 0.9154993 0.9419761 0.9977132 1.0785878 1.0793569 1.0939311 1.1826034 1.2215012 1.2534605 1.2561171 1.3064496 1.3930955 1.4235899 1.4355962 1.4539395 1.4706905 1.4918166 1.6226123 1.6676131 1.6951075 1.7193427 1.7535263 1.7621276 1.7811762 1.7955570 1.8802868 1.8933517 1.9100741 1.9196022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1093.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1339.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 533.524 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.39286 0.00000 498 MATRIX SIZE 869 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903089 -3.4885117 -3.4863863 -3.4846073 -3.4807390 -3.4803433 -2.5394216 -2.5386562 -2.1097634 -2.1097102 -2.1090975 -2.1090898 -2.1087386 -2.1087239 -2.1085808 -2.1085763 -2.1070978 -2.1070900 -1.3725234 -1.3580296 -1.1468359 -1.1449136 -1.1445309 -1.1425671 -1.1237355 -1.1155090 -0.3567659 -0.3269566 -0.0424811 -0.0156008 -0.0060462 0.0059546 0.0272880 0.0608820 0.1059388 0.1218974 0.2088757 0.2116745 0.2195412 0.2474551 0.2862940 0.3082844 0.3401897 0.3509261 0.3559874 0.3662639 0.4612341 0.4678786 0.5107277 0.5279887 0.7097630 0.7263793 0.7643349 0.7699335 0.8094182 0.8197545 0.8249673 0.8302374 0.8462505 0.8645853 0.9146720 0.9322336 1.0023665 1.0155346 1.0668219 1.0707730 1.0902478 1.1044759 1.1939272 1.2139552 1.2740677 1.3245680 1.3817693 1.3822593 1.4573923 1.4604761 1.5543042 1.5957728 1.6436383 1.6633445 1.6818144 1.6824845 1.7476475 1.7655669 1.8017391 1.8231812 1.8392810 1.8536382 1.8900849 1.9511830 1.9815924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 914.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 522.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.982 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.39286 0.08333 499 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903084 -3.4885116 -3.4863861 -3.4846078 -3.4807391 -3.4803432 -2.5394214 -2.5386563 -2.1097728 -2.1097090 -2.1091029 -2.1090907 -2.1087443 -2.1087270 -2.1085839 -2.1085762 -2.1071104 -2.1070903 -1.3725237 -1.3580303 -1.1468373 -1.1449129 -1.1445294 -1.1425682 -1.1237383 -1.1155099 -0.3567527 -0.3269597 -0.0425949 -0.0156536 -0.0059113 0.0059604 0.0272915 0.0608790 0.1059931 0.1218120 0.2089282 0.2116826 0.2195134 0.2474045 0.2862846 0.3083265 0.3401840 0.3509139 0.3559748 0.3662388 0.4611664 0.4678150 0.5108813 0.5284077 0.7097222 0.7275293 0.7642793 0.7711523 0.8083841 0.8193707 0.8239337 0.8311584 0.8462519 0.8648907 0.9138325 0.9314656 0.9871604 1.0213496 1.0619486 1.0766333 1.0948444 1.1085936 1.1967875 1.2141142 1.2758312 1.3257812 1.3729017 1.3935870 1.4519052 1.4624537 1.5488567 1.5907680 1.6373953 1.6572090 1.6815006 1.6953963 1.7489129 1.7649673 1.7981383 1.8280834 1.8501284 1.8555569 1.8831234 1.9434706 1.9781446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1456.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 538.090 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.39286 0.16667 500 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903087 -3.4885124 -3.4863862 -3.4846081 -3.4807395 -3.4803435 -2.5394215 -2.5386567 -2.1097826 -2.1097131 -2.1091046 -2.1090972 -2.1087499 -2.1087316 -2.1085943 -2.1085836 -2.1071138 -2.1070997 -1.3725245 -1.3580316 -1.1468457 -1.1449100 -1.1445297 -1.1425685 -1.1237415 -1.1155148 -0.3567167 -0.3269685 -0.0429044 -0.0157946 -0.0055477 0.0059718 0.0272966 0.0608713 0.1061412 0.1215781 0.2090614 0.2117018 0.2194394 0.2472606 0.2862598 0.3084366 0.3401760 0.3508809 0.3559417 0.3661668 0.4609924 0.4676480 0.5112838 0.5295300 0.7099629 0.7307116 0.7643123 0.7740920 0.8050897 0.8175749 0.8229157 0.8331168 0.8462547 0.8657213 0.9111629 0.9291770 0.9672667 1.0153396 1.0635120 1.0796339 1.1013995 1.1258952 1.1979818 1.2209633 1.2808618 1.3288190 1.3671340 1.4058836 1.4428392 1.4627642 1.5323633 1.5753949 1.6275487 1.6522956 1.6880536 1.7056911 1.7523713 1.7641398 1.7983304 1.8325140 1.8573638 1.8671147 1.8783683 1.9287493 1.9772895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1078.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1386.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 558.972 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.39286 0.25000 501 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903097 -3.4885122 -3.4863870 -3.4846080 -3.4807387 -3.4803444 -2.5394220 -2.5386565 -2.1097905 -2.1097244 -2.1091167 -2.1091004 -2.1087516 -2.1087330 -2.1086058 -2.1085827 -2.1071169 -2.1070998 -1.3725227 -1.3580334 -1.1468545 -1.1449048 -1.1445290 -1.1425704 -1.1237423 -1.1155174 -0.3566676 -0.3269800 -0.0433208 -0.0159794 -0.0050526 0.0059787 0.0273027 0.0608623 0.1063511 0.1212551 0.2092320 0.2117275 0.2193487 0.2470652 0.2862289 0.3085898 0.3401715 0.3508346 0.3558992 0.3660773 0.4607664 0.4674310 0.5117965 0.5310556 0.7110291 0.7355193 0.7643360 0.7775918 0.7994891 0.8138907 0.8235949 0.8357812 0.8463211 0.8667349 0.9066433 0.9253586 0.9516537 1.0032756 1.0678666 1.0804159 1.1033149 1.1543094 1.1937429 1.2351565 1.2884250 1.3320198 1.3655808 1.4147849 1.4364439 1.4615165 1.5073260 1.5518542 1.6214922 1.6533010 1.6953625 1.7132051 1.7482746 1.7659338 1.7996561 1.8288021 1.8564336 1.8659492 1.9070383 1.9202307 1.9863884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 404.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.17857 0.39286 0.33333 502 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903095 -3.4885125 -3.4863870 -3.4846081 -3.4807401 -3.4803444 -2.5394224 -2.5386567 -2.1097890 -2.1097338 -2.1091208 -2.1090912 -2.1087621 -2.1087347 -2.1086196 -2.1085874 -2.1071310 -2.1071260 -1.3725230 -1.3580340 -1.1468606 -1.1449003 -1.1445309 -1.1425780 -1.1237450 -1.1155210 -0.3566186 -0.3269923 -0.0437279 -0.0161591 -0.0045690 0.0059757 0.0273092 0.0608537 0.1065718 0.1209294 0.2093903 0.2117462 0.2192734 0.2468719 0.2861987 0.3087451 0.3401589 0.3507755 0.3558617 0.3659864 0.4605703 0.4672292 0.5122655 0.5325685 0.7129710 0.7413983 0.7637097 0.7801955 0.7932743 0.8095537 0.8252943 0.8388969 0.8463371 0.8673645 0.9006821 0.9208781 0.9419014 0.9929900 1.0718624 1.0804258 1.1029784 1.1783328 1.1965642 1.2470706 1.2947438 1.3334521 1.3705282 1.4161355 1.4394450 1.4595302 1.4794518 1.5243817 1.6200286 1.6593617 1.6992050 1.7225524 1.7387973 1.7656114 1.7941016 1.8120965 1.8636821 1.8824145 1.9157855 1.9321323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 430.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.39286 0.41667 503 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903089 -3.4885126 -3.4863871 -3.4846087 -3.4807402 -3.4803431 -2.5394223 -2.5386565 -2.1097903 -2.1097328 -2.1091142 -2.1091010 -2.1087518 -2.1087227 -2.1086205 -2.1085822 -2.1071132 -2.1071050 -1.3725214 -1.3580337 -1.1468655 -1.1448954 -1.1445253 -1.1425712 -1.1237463 -1.1155223 -0.3565825 -0.3270009 -0.0440195 -0.0162850 -0.0042123 0.0059698 0.0273141 0.0608469 0.1067408 0.1206886 0.2094987 0.2117564 0.2192289 0.2467319 0.2861799 0.3088633 0.3401607 0.3507372 0.3558324 0.3659209 0.4604351 0.4670871 0.5125879 0.5336776 0.7152026 0.7473021 0.7621137 0.7797399 0.7901046 0.8058884 0.8270256 0.8417865 0.8466832 0.8671069 0.8954039 0.9177335 0.9367309 0.9867270 1.0748771 1.0801153 1.1021405 1.1787833 1.2232478 1.2524132 1.2914797 1.3338251 1.3854249 1.4179871 1.4396255 1.4511508 1.4652373 1.4988994 1.6220128 1.6667842 1.6981279 1.7278921 1.7348867 1.7635273 1.7851157 1.7985964 1.8737271 1.8997166 1.9173352 1.9437086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 431.793 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.39286 0.50000 504 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903088 -3.4885126 -3.4863870 -3.4846080 -3.4807399 -3.4803433 -2.5394221 -2.5386564 -2.1097878 -2.1097321 -2.1091003 -2.1090990 -2.1087500 -2.1087175 -2.1086178 -2.1085771 -2.1071121 -2.1071118 -1.3725207 -1.3580333 -1.1468657 -1.1448901 -1.1445237 -1.1425712 -1.1237460 -1.1155222 -0.3565693 -0.3270041 -0.0441255 -0.0163311 -0.0040819 0.0059645 0.0273163 0.0608464 0.1068046 0.1205998 0.2095375 0.2117580 0.2192160 0.2466819 0.2861752 0.3089068 0.3401592 0.3507208 0.3558236 0.3658997 0.4603888 0.4670393 0.5126953 0.5340788 0.7161986 0.7503945 0.7607192 0.7783869 0.7899795 0.8043493 0.8277446 0.8429172 0.8471076 0.8666071 0.8933500 0.9166794 0.9350477 0.9846995 1.0761312 1.0798334 1.1017489 1.1775810 1.2446994 1.2476408 1.2849270 1.3341269 1.4012335 1.4218677 1.4221024 1.4500649 1.4674184 1.4856475 1.6236839 1.6704132 1.6961289 1.7251997 1.7392565 1.7635741 1.7777929 1.7953035 1.8784661 1.9040639 1.9239630 1.9420018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 987.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1481.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 415.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 845.650 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.42857 0.00000 505 MATRIX SIZE 867 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4900825 -3.4888719 -3.4860337 -3.4848360 -3.4806739 -3.4804063 -2.5392458 -2.5387307 -2.1097531 -2.1097089 -2.1090977 -2.1090960 -2.1087422 -2.1087330 -2.1085787 -2.1085748 -2.1070923 -2.1070827 -1.3706787 -1.3609511 -1.1464178 -1.1448998 -1.1445923 -1.1429825 -1.1220528 -1.1164808 -0.3495578 -0.3291771 -0.0394442 -0.0213016 -0.0037961 0.0044505 0.0336164 0.0562990 0.1033947 0.1137392 0.2140264 0.2154648 0.2239372 0.2437113 0.2907658 0.3035546 0.3396367 0.3469283 0.3541872 0.3629296 0.4595074 0.4648542 0.5122684 0.5245023 0.7119431 0.7243175 0.7654427 0.7698441 0.8102146 0.8198415 0.8234592 0.8243031 0.8485646 0.8633754 0.9202694 0.9324470 1.0070513 1.0141105 1.0615659 1.0666366 1.0928490 1.1068050 1.1927884 1.2124385 1.2917263 1.3216637 1.3977146 1.4161623 1.4510257 1.4814726 1.5448343 1.5827910 1.6448861 1.6515174 1.6717409 1.6831037 1.7418203 1.7643843 1.7790916 1.8008985 1.8419450 1.8760475 1.9022761 1.9483571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 994.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 772.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 550.302 Mflops Seclr4(Backtransform (CPU)) : 0.030 566.371 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.42857 0.08333 506 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900830 -3.4888719 -3.4860337 -3.4848358 -3.4806736 -3.4804070 -2.5392459 -2.5387307 -2.1097556 -2.1097051 -2.1091031 -2.1090952 -2.1087511 -2.1087365 -2.1085811 -2.1085726 -2.1071031 -2.1070763 -1.3706785 -1.3609525 -1.1464205 -1.1448995 -1.1445895 -1.1429835 -1.1220551 -1.1164820 -0.3495438 -0.3291795 -0.0395736 -0.0213924 -0.0036457 0.0044950 0.0336182 0.0562971 0.1034500 0.1136936 0.2140092 0.2153955 0.2239889 0.2436862 0.2907611 0.3035847 0.3396248 0.3469129 0.3541715 0.3629077 0.4594427 0.4647636 0.5124484 0.5248466 0.7122464 0.7254273 0.7653412 0.7707831 0.8087649 0.8194303 0.8214573 0.8271401 0.8485237 0.8634428 0.9198211 0.9320555 0.9908402 1.0162188 1.0603581 1.0714160 1.0980301 1.1125188 1.1948889 1.2127451 1.2937904 1.3234347 1.3944300 1.4207586 1.4469432 1.4819001 1.5406683 1.5786295 1.6360104 1.6543768 1.6709944 1.6802756 1.7473010 1.7651835 1.7784918 1.8101496 1.8494924 1.8769970 1.8956032 1.9382373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1286.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 649.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 470.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 849.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.42857 0.16667 507 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900827 -3.4888715 -3.4860340 -3.4848352 -3.4806733 -3.4804072 -2.5392457 -2.5387302 -2.1097509 -2.1097020 -2.1090990 -2.1090858 -2.1087417 -2.1087364 -2.1085937 -2.1085754 -2.1071045 -2.1070862 -1.3706768 -1.3609517 -1.1464233 -1.1448977 -1.1445820 -1.1429809 -1.1220532 -1.1164839 -0.3495056 -0.3291859 -0.0399207 -0.0216337 -0.0032358 0.0046119 0.0336206 0.0562919 0.1036058 0.1135690 0.2139583 0.2152123 0.2241282 0.2436241 0.2907498 0.3036699 0.3395990 0.3468725 0.3541309 0.3628452 0.4592740 0.4645315 0.5129310 0.5257760 0.7133769 0.7285879 0.7652477 0.7730309 0.8049345 0.8155523 0.8230908 0.8303177 0.8484671 0.8636567 0.9184503 0.9308764 0.9690415 1.0052565 1.0639060 1.0746096 1.1075031 1.1300077 1.1971899 1.2185751 1.2994403 1.3282833 1.3890153 1.4295179 1.4369646 1.4822309 1.5273165 1.5654566 1.6232030 1.6544730 1.6677672 1.6839232 1.7464908 1.7662706 1.7927559 1.8215712 1.8685661 1.8726269 1.8878670 1.9246915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 887.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1547.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 561.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 857.395 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.42857 0.25000 508 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900831 -3.4888716 -3.4860341 -3.4848356 -3.4806733 -3.4804078 -2.5392458 -2.5387306 -2.1097613 -2.1097053 -2.1091017 -2.1090875 -2.1087497 -2.1087314 -2.1086019 -2.1085897 -2.1071181 -2.1070942 -1.3706772 -1.3609534 -1.1464315 -1.1449012 -1.1445739 -1.1429816 -1.1220582 -1.1164874 -0.3494535 -0.3291947 -0.0403855 -0.0219588 -0.0026858 0.0047583 0.0336237 0.0562817 0.1038266 0.1133925 0.2138734 0.2149674 0.2243198 0.2435398 0.2907329 0.3037853 0.3395617 0.3468085 0.3540753 0.3627571 0.4590586 0.4642213 0.5135589 0.5270109 0.7156508 0.7333720 0.7651839 0.7756084 0.7992002 0.8107119 0.8255610 0.8336222 0.8484441 0.8638800 0.9163226 0.9285531 0.9499056 0.9910534 1.0676784 1.0756227 1.1130115 1.1536014 1.1980648 1.2331294 1.3071943 1.3349062 1.3847365 1.4246676 1.4386941 1.4815953 1.5053887 1.5436074 1.6150610 1.6539676 1.6702652 1.6911387 1.7413560 1.7665907 1.7988819 1.8261781 1.8651335 1.8796739 1.9065545 1.9261487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2271.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1239.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 571.465 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.42857 0.33333 509 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900829 -3.4888720 -3.4860351 -3.4848363 -3.4806748 -3.4804082 -2.5392469 -2.5387310 -2.1097540 -2.1097183 -2.1090996 -2.1090956 -2.1087724 -2.1087465 -2.1086136 -2.1085939 -2.1071207 -2.1071176 -1.3706775 -1.3609550 -1.1464370 -1.1449094 -1.1445716 -1.1429878 -1.1220629 -1.1164955 -0.3494018 -0.3292039 -0.0408386 -0.0222761 -0.0021445 0.0048891 0.0336235 0.0562708 0.1040581 0.1132117 0.2137753 0.2147257 0.2245111 0.2434565 0.2907149 0.3039021 0.3395225 0.3467338 0.3540183 0.3626665 0.4588550 0.4639318 0.5141525 0.5282084 0.7189210 0.7391714 0.7646725 0.7774797 0.7928668 0.8056362 0.8280534 0.8373014 0.8483396 0.8638831 0.9136648 0.9242946 0.9368680 0.9797440 1.0705830 1.0758618 1.1150002 1.1677176 1.2099836 1.2489274 1.3132495 1.3419235 1.3835411 1.4161187 1.4446614 1.4773246 1.4827174 1.5174228 1.6133584 1.6561358 1.6763311 1.6979589 1.7368187 1.7656671 1.7869261 1.8113498 1.8781676 1.8976238 1.9317675 1.9350837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 905.535 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1476.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 542.237 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.42857 0.41667 510 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4900828 -3.4888725 -3.4860351 -3.4848362 -3.4806749 -3.4804073 -2.5392467 -2.5387310 -2.1097544 -2.1097195 -2.1091032 -2.1090967 -2.1087629 -2.1087423 -2.1086235 -2.1085892 -2.1071053 -2.1071003 -1.3706771 -1.3609544 -1.1464396 -1.1449098 -1.1445644 -1.1429844 -1.1220633 -1.1164955 -0.3493631 -0.3292108 -0.0411647 -0.0225028 -0.0017478 0.0049784 0.0336268 0.0562654 0.1042335 0.1130763 0.2136961 0.2145535 0.2246563 0.2434015 0.2907041 0.3039879 0.3395012 0.3466844 0.3539817 0.3626101 0.4587233 0.4637308 0.5145620 0.5290686 0.7222426 0.7447660 0.7635742 0.7773656 0.7887811 0.8013730 0.8300249 0.8408315 0.8481054 0.8635685 0.9106684 0.9196062 0.9309621 0.9730283 1.0725925 1.0758284 1.1154271 1.1693618 1.2330702 1.2588723 1.3111404 1.3489272 1.3895780 1.4130564 1.4432306 1.4591542 1.4797595 1.4949313 1.6156204 1.6578503 1.6853307 1.7007540 1.7344935 1.7600684 1.7792569 1.7927176 1.8925810 1.9242061 1.9324433 1.9587152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 524.149 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.42857 0.50000 511 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4900826 -3.4888719 -3.4860348 -3.4848363 -3.4806747 -3.4804071 -2.5392463 -2.5387308 -2.1097525 -2.1097124 -2.1090994 -2.1090935 -2.1087546 -2.1087256 -2.1086156 -2.1085914 -2.1071057 -2.1071040 -1.3706754 -1.3609532 -1.1464390 -1.1449075 -1.1445593 -1.1429804 -1.1220648 -1.1164959 -0.3493491 -0.3292134 -0.0412817 -0.0225826 -0.0016022 0.0050086 0.0336283 0.0562625 0.1042994 0.1130261 0.2136666 0.2144915 0.2247107 0.2433815 0.2907045 0.3040242 0.3394914 0.3466660 0.3539713 0.3625899 0.4586772 0.4636583 0.5147065 0.5293804 0.7237136 0.7474159 0.7627609 0.7763885 0.7880277 0.7995613 0.8307796 0.8425254 0.8478899 0.8632629 0.9090947 0.9179628 0.9293351 0.9708724 1.0733593 1.0757763 1.1154369 1.1689515 1.2474586 1.2598277 1.3067255 1.3519957 1.4019434 1.4060283 1.4380622 1.4541063 1.4787208 1.4861483 1.6172820 1.6581092 1.6942410 1.6965672 1.7342906 1.7567596 1.7768087 1.7855072 1.8990821 1.9303410 1.9406805 1.9669859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 908.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1557.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 512.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 565.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.46429 0.00000 512 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898225 -3.4892135 -3.4856986 -3.4850961 -3.4806071 -3.4804726 -2.5390865 -2.5388273 -2.1097314 -2.1097162 -2.1090963 -2.1090960 -2.1087562 -2.1087486 -2.1085793 -2.1085680 -2.1070938 -2.1070844 -1.3685900 -1.3637073 -1.1459958 -1.1452204 -1.1442689 -1.1434244 -1.1204615 -1.1176483 -0.3429740 -0.3326227 -0.0357532 -0.0266130 -0.0015865 0.0026166 0.0397628 0.0511889 0.1027373 0.1078207 0.2168613 0.2175977 0.2294832 0.2396360 0.2942485 0.2998986 0.3400131 0.3436852 0.3542254 0.3593041 0.4591932 0.4621043 0.5146919 0.5210094 0.7149235 0.7214859 0.7669672 0.7692235 0.8120499 0.8181763 0.8201317 0.8225844 0.8523911 0.8605566 0.9252541 0.9315117 1.0102867 1.0130602 1.0591889 1.0626225 1.0964905 1.1051116 1.1958759 1.2078815 1.3018487 1.3157699 1.4119394 1.4384584 1.4632509 1.5059069 1.5409037 1.5641816 1.6305116 1.6421469 1.6629430 1.6737901 1.7470732 1.7474329 1.7665078 1.7869585 1.8601899 1.8809115 1.9245353 1.9439223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 865 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 865 128 allocate hpanel 0.8 MB dimensions 865 128 allocate spanelus 0.8 MB dimensions 865 128 allocate slen 0.8 MB dimensions 865 128 allocate x2 0.8 MB dimensions 865 128 allocate legendre 11.0 MB dimensions 865 13 128 allocate al,bl (row) 0.3 MB dimensions 865 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 865 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1027.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1470.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 516.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 841.753 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.46429 0.08333 513 MATRIX SIZE 865 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898224 -3.4892130 -3.4856986 -3.4850957 -3.4806068 -3.4804724 -2.5390863 -2.5388271 -2.1097313 -2.1097112 -2.1090966 -2.1090875 -2.1087462 -2.1087321 -2.1085754 -2.1085707 -2.1070916 -2.1070792 -1.3685891 -1.3637065 -1.1459959 -1.1452185 -1.1442649 -1.1434215 -1.1204597 -1.1176475 -0.3429623 -0.3326210 -0.0358892 -0.0267302 -0.0014403 0.0027045 0.0397628 0.0511873 0.1027835 0.1078121 0.2168112 0.2175002 0.2295490 0.2396447 0.2942531 0.2999200 0.3400003 0.3436719 0.3542096 0.3592858 0.4591187 0.4620071 0.5149004 0.5213047 0.7155328 0.7225192 0.7669717 0.7698735 0.8100994 0.8158149 0.8214495 0.8250433 0.8522554 0.8604847 0.9249871 0.9313010 0.9960111 1.0095730 1.0609770 1.0668944 1.1023887 1.1115318 1.1973239 1.2085475 1.3040310 1.3178497 1.4099477 1.4355108 1.4649442 1.5058891 1.5379416 1.5630549 1.6228639 1.6400291 1.6598379 1.6719652 1.7410070 1.7508628 1.7764815 1.8010495 1.8627916 1.8805239 1.9173381 1.9346793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1001.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1468.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 533.961 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.981 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.46429 0.16667 514 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898229 -3.4892132 -3.4856988 -3.4850959 -3.4806071 -3.4804733 -2.5390868 -2.5388271 -2.1097320 -2.1097159 -2.1090985 -2.1090904 -2.1087535 -2.1087465 -2.1085977 -2.1085801 -2.1071090 -2.1070949 -1.3685888 -1.3637079 -1.1460004 -1.1452217 -1.1442637 -1.1434238 -1.1204632 -1.1176530 -0.3429310 -0.3326166 -0.0362584 -0.0270503 -0.0010472 0.0029311 0.0397611 0.0511802 0.1029081 0.1077886 0.2166681 0.2172323 0.2297213 0.2396667 0.2942542 0.2999734 0.3399601 0.3436206 0.3541585 0.3592272 0.4589151 0.4617432 0.5154568 0.5220715 0.7174339 0.7254538 0.7670889 0.7713301 0.8057544 0.8113882 0.8244548 0.8285860 0.8518943 0.8602265 0.9241375 0.9306289 0.9747697 0.9943828 1.0650902 1.0703602 1.1145329 1.1279528 1.2006204 1.2137483 1.3100634 1.3237113 1.4046696 1.4271399 1.4694018 1.5051119 1.5279987 1.5582619 1.6066212 1.6300312 1.6571409 1.6743569 1.7379511 1.7500064 1.8007608 1.8219568 1.8694415 1.8749296 1.9068804 1.9262066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1063.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1425.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 547.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.46429 0.25000 515 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898227 -3.4892134 -3.4856988 -3.4850967 -3.4806070 -3.4804728 -2.5390870 -2.5388274 -2.1097393 -2.1097238 -2.1091027 -2.1090993 -2.1087663 -2.1087435 -2.1086022 -2.1086005 -2.1071011 -2.1070969 -1.3685889 -1.3637084 -1.1460062 -1.1452283 -1.1442576 -1.1434226 -1.1204678 -1.1176556 -0.3428877 -0.3326103 -0.0367489 -0.0274773 -0.0005199 0.0032311 0.0397583 0.0511701 0.1030867 0.1077548 0.2164672 0.2168713 0.2299544 0.2397004 0.2942592 0.3000518 0.3399044 0.3435553 0.3540940 0.3591412 0.4586586 0.4614044 0.5161934 0.5230875 0.7207541 0.7300519 0.7672826 0.7729483 0.8000801 0.8062131 0.8278300 0.8322859 0.8515521 0.8599248 0.9228376 0.9294498 0.9547344 0.9781812 1.0679656 1.0717696 1.1236202 1.1455498 1.2074506 1.2271037 1.3186452 1.3323647 1.3974101 1.4155831 1.4746996 1.5013965 1.5107419 1.5463967 1.5944826 1.6194361 1.6611857 1.6797326 1.7369836 1.7526516 1.8051933 1.8252935 1.8762221 1.8846541 1.9129007 1.9345925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1584.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 534.488 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.46429 0.33333 516 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898227 -3.4892132 -3.4857001 -3.4850970 -3.4806080 -3.4804737 -2.5390873 -2.5388279 -2.1097444 -2.1097253 -2.1091066 -2.1091012 -2.1087648 -2.1087500 -2.1086114 -2.1086028 -2.1071175 -2.1071174 -1.3685892 -1.3637091 -1.1460158 -1.1452315 -1.1442538 -1.1434207 -1.1204725 -1.1176622 -0.3428441 -0.3326044 -0.0372288 -0.0278922 -0.0000046 0.0035124 0.0397538 0.0511606 0.1032715 0.1077188 0.2162602 0.2165107 0.2301823 0.2397377 0.2942670 0.3001267 0.3398477 0.3434819 0.3540269 0.3590630 0.4584101 0.4610858 0.5168824 0.5240568 0.7251050 0.7356337 0.7671318 0.7741171 0.7938591 0.8007186 0.8309955 0.8360157 0.8512487 0.8596621 0.9213500 0.9278087 0.9386758 0.9657005 1.0698784 1.0723724 1.1278693 1.1547807 1.2231633 1.2443594 1.3267202 1.3425683 1.3898885 1.4043903 1.4765551 1.4903234 1.4931727 1.5317439 1.5919913 1.6129477 1.6694882 1.6865158 1.7378092 1.7572533 1.7855044 1.8053330 1.9028315 1.9066260 1.9338914 1.9493291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 527.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.46429 0.41667 517 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898223 -3.4892131 -3.4857000 -3.4850964 -3.4806075 -3.4804729 -2.5390870 -2.5388276 -2.1097445 -2.1097245 -2.1091000 -2.1090970 -2.1087532 -2.1087418 -2.1086087 -2.1085890 -2.1071018 -2.1070999 -1.3685882 -1.3637080 -1.1460175 -1.1452306 -1.1442444 -1.1434145 -1.1204724 -1.1176617 -0.3428120 -0.3325998 -0.0375699 -0.0281884 0.0003715 0.0037125 0.0397532 0.0511566 0.1034118 0.1076909 0.2161155 0.2162430 0.2303505 0.2397709 0.2942759 0.3001852 0.3398127 0.3434354 0.3539850 0.3590122 0.4582469 0.4608714 0.5173688 0.5247473 0.7293414 0.7409393 0.7666000 0.7741444 0.7891952 0.7960108 0.8333183 0.8392336 0.8510473 0.8594202 0.9200456 0.9261850 0.9282650 0.9584836 1.0711299 1.0726383 1.1292790 1.1569492 1.2425925 1.2584430 1.3288378 1.3533086 1.3860691 1.3961993 1.4650221 1.4768952 1.4876344 1.5235771 1.5948014 1.6084861 1.6801007 1.6929251 1.7397287 1.7621490 1.7643271 1.7838030 1.9222701 1.9372352 1.9561515 1.9595359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1611.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 530.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.46429 0.50000 518 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898224 -3.4892131 -3.4857002 -3.4850966 -3.4806074 -3.4804731 -2.5390870 -2.5388273 -2.1097446 -2.1097274 -2.1091009 -2.1090998 -2.1087492 -2.1087400 -2.1086126 -2.1085919 -2.1071076 -2.1071051 -1.3685876 -1.3637075 -1.1460169 -1.1452316 -1.1442426 -1.1434131 -1.1204747 -1.1176641 -0.3428006 -0.3325983 -0.0376949 -0.0282973 0.0005077 0.0037822 0.0397524 0.0511538 0.1034639 0.1076802 0.2160683 0.2161370 0.2304110 0.2397820 0.2942782 0.3002075 0.3397975 0.3434145 0.3539705 0.3589929 0.4581876 0.4607917 0.5175386 0.5249875 0.7311798 0.7432964 0.7662040 0.7736384 0.7877276 0.7939680 0.8341269 0.8405623 0.8509132 0.8592559 0.9195796 0.9242542 0.9257592 0.9562142 1.0715793 1.0727034 1.1295365 1.1570850 1.2523386 1.2634548 1.3271650 1.3588158 1.3875852 1.3911931 1.4588167 1.4680942 1.4884361 1.5212958 1.5973131 1.6059755 1.6868396 1.6945776 1.7436260 1.7509246 1.7691283 1.7709694 1.9304596 1.9560487 1.9586274 1.9686838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 862 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 862 128 allocate hpanel 0.8 MB dimensions 862 128 allocate spanelus 0.8 MB dimensions 862 128 allocate slen 0.8 MB dimensions 862 128 allocate x2 0.8 MB dimensions 862 128 allocate legendre 10.9 MB dimensions 862 13 128 allocate al,bl (row) 0.3 MB dimensions 862 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 862 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2668.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1186.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 550.971 Mflops Seclr4(Backtransform (CPU)) : 0.030 557.283 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.17857 0.50000 0.00000 519 MATRIX SIZE 862 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4895311 -3.4895311 -3.4853842 -3.4853842 -3.4805395 -3.4805395 -2.5389458 -2.5389458 -2.1097156 -2.1097156 -2.1090896 -2.1090896 -2.1087339 -2.1087339 -2.1085655 -2.1085655 -2.1070937 -2.1070937 -1.3662602 -1.3662602 -1.1455899 -1.1455899 -1.1438626 -1.1438626 -1.1189790 -1.1189790 -0.3372625 -0.3372625 -0.0314538 -0.0314538 0.0005717 0.0005717 0.0456499 0.0456499 0.1041721 0.1041721 0.2180122 0.2180122 0.2349193 0.2349193 0.2970419 0.2970419 0.3413636 0.3413636 0.3561256 0.3561256 0.4601224 0.4601224 0.5176882 0.5176882 0.7182487 0.7182487 0.7682992 0.7682992 0.8146132 0.8146132 0.8210183 0.8210183 0.8567055 0.8567055 0.9291365 0.9291365 1.0120789 1.0120789 1.0597909 1.0597909 1.1009823 1.1009823 1.2017110 1.2017110 1.3092366 1.3092366 1.4255451 1.4255451 1.5051802 1.5051802 1.5419669 1.5419669 1.6315911 1.6315911 1.6626723 1.6626723 1.7461310 1.7461310 1.7725668 1.7725668 1.8749820 1.8749820 1.9381798 1.9381798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 512.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 847.602 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.50000 0.08333 520 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895317 -3.4895317 -3.4853848 -3.4853848 -3.4805394 -3.4805394 -2.5389461 -2.5389461 -2.1097226 -2.1097226 -2.1090985 -2.1090985 -2.1087496 -2.1087496 -2.1085771 -2.1085771 -2.1070839 -2.1070839 -1.3662604 -1.3662604 -1.1455941 -1.1455941 -1.1438612 -1.1438612 -1.1189830 -1.1189830 -0.3372559 -0.3372559 -0.0315888 -0.0315888 0.0006938 0.0006938 0.0456452 0.0456452 0.1041952 0.1041952 0.2179307 0.2179307 0.2349581 0.2349581 0.2970455 0.2970455 0.3413485 0.3413485 0.3561018 0.3561018 0.4600287 0.4600287 0.5179255 0.5179255 0.7190961 0.7190961 0.7685511 0.7685511 0.8123307 0.8123307 0.8229942 0.8229942 0.8564978 0.8564978 0.9288991 0.9288991 1.0024944 1.0024944 1.0633102 1.0633102 1.1073616 1.1073616 1.2026906 1.2026906 1.3114042 1.3114042 1.4230833 1.4230833 1.5056755 1.5056755 1.5411574 1.5411574 1.6241526 1.6241526 1.6619046 1.6619046 1.7416349 1.7416349 1.7879619 1.7879619 1.8753089 1.8753089 1.9297159 1.9297159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 513.996 Mflops Seclr4(Backtransform (CPU)) : 0.020 855.432 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.50000 0.16667 521 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895315 -3.4895315 -3.4853850 -3.4853850 -3.4805400 -3.4805400 -2.5389464 -2.5389464 -2.1097235 -2.1097235 -2.1090987 -2.1090987 -2.1087529 -2.1087529 -2.1085942 -2.1085942 -2.1070950 -2.1070950 -1.3662610 -1.3662610 -1.1455973 -1.1455973 -1.1438606 -1.1438606 -1.1189873 -1.1189873 -0.3372369 -0.3372369 -0.0319494 -0.0319494 0.0010205 0.0010205 0.0456406 0.0456406 0.1042585 0.1042585 0.2177067 0.2177067 0.2350662 0.2350662 0.2970735 0.2970735 0.3413011 0.3413011 0.3560452 0.3560452 0.4597844 0.4597844 0.5185775 0.5185775 0.7216236 0.7216236 0.7692594 0.7692594 0.8078807 0.8078807 0.8265122 0.8265122 0.8560851 0.8560851 0.9282332 0.9282332 0.9837729 0.9837729 1.0672182 1.0672182 1.1218645 1.1218645 1.2070890 1.2070890 1.3176087 1.3176087 1.4161864 1.4161864 1.5057398 1.5057398 1.5390117 1.5390117 1.6056848 1.6056848 1.6631095 1.6631095 1.7395273 1.7395273 1.8129898 1.8129898 1.8731170 1.8731170 1.9207649 1.9207649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1067.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1400.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 553.269 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.50000 0.25000 522 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895317 -3.4895317 -3.4853853 -3.4853853 -3.4805400 -3.4805400 -2.5389466 -2.5389466 -2.1097311 -2.1097311 -2.1091015 -2.1091015 -2.1087589 -2.1087589 -2.1086069 -2.1086069 -2.1071019 -2.1071019 -1.3662613 -1.3662613 -1.1456038 -1.1456038 -1.1438577 -1.1438577 -1.1189919 -1.1189919 -0.3372109 -0.3372109 -0.0324315 -0.0324315 0.0014564 0.0014564 0.0456330 0.0456330 0.1043474 0.1043474 0.2173974 0.2173974 0.2352145 0.2352145 0.2971118 0.2971118 0.3412363 0.3412363 0.3559706 0.3559706 0.4594729 0.4594729 0.5194291 0.5194291 0.7257149 0.7257149 0.7700418 0.7700418 0.8024171 0.8024171 0.8302755 0.8302755 0.8556009 0.8556009 0.9270522 0.9270522 0.9654504 0.9654504 1.0692326 1.0692326 1.1347496 1.1347496 1.2180022 1.2180022 1.3267781 1.3267781 1.4061076 1.4061076 1.5006562 1.5006562 1.5369592 1.5369592 1.5868791 1.5868791 1.6677995 1.6677995 1.7414518 1.7414518 1.8164444 1.8164444 1.8822611 1.8822611 1.9275890 1.9275890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.50000 0.33333 523 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895316 -3.4895316 -3.4853858 -3.4853858 -3.4805407 -3.4805407 -2.5389470 -2.5389470 -2.1097336 -2.1097336 -2.1091044 -2.1091044 -2.1087651 -2.1087651 -2.1086053 -2.1086053 -2.1071149 -2.1071149 -1.3662617 -1.3662617 -1.1456079 -1.1456079 -1.1438559 -1.1438559 -1.1189962 -1.1189962 -0.3371848 -0.3371848 -0.0329010 -0.0329010 0.0018760 0.0018760 0.0456257 0.0456257 0.1044386 0.1044386 0.2170871 0.2170871 0.2353654 0.2353654 0.2971507 0.2971507 0.3411689 0.3411689 0.3558979 0.3558979 0.4591799 0.4591799 0.5202391 0.5202391 0.7308428 0.7308428 0.7705105 0.7705105 0.7965180 0.7965180 0.8338386 0.8338386 0.8551993 0.8551993 0.9252388 0.9252388 0.9513785 0.9513785 1.0703786 1.0703786 1.1412254 1.1412254 1.2351207 1.2351207 1.3370914 1.3370914 1.3949773 1.3949773 1.4869612 1.4869612 1.5373306 1.5373306 1.5746760 1.5746760 1.6756153 1.6756153 1.7452203 1.7452203 1.7952888 1.7952888 1.9112343 1.9112343 1.9437186 1.9437186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1611.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 537.172 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.50000 0.41667 524 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4895313 -3.4895313 -3.4853859 -3.4853859 -3.4805401 -3.4805401 -2.5389467 -2.5389467 -2.1097365 -2.1097365 -2.1091003 -2.1091003 -2.1087471 -2.1087471 -2.1086064 -2.1086064 -2.1071039 -2.1071039 -1.3662609 -1.3662609 -1.1456099 -1.1456099 -1.1438459 -1.1438459 -1.1189977 -1.1189977 -0.3371653 -0.3371653 -0.0332359 -0.0332359 0.0021800 0.0021800 0.0456216 0.0456216 0.1045075 0.1045075 0.2168579 0.2168579 0.2354777 0.2354777 0.2971801 0.2971801 0.3411257 0.3411257 0.3558517 0.3558517 0.4589776 0.4589776 0.5208082 0.5208082 0.7357254 0.7357254 0.7704028 0.7704028 0.7916165 0.7916165 0.8365296 0.8365296 0.8550422 0.8550422 0.9229618 0.9229618 0.9433180 0.9433180 1.0710574 1.0710574 1.1432490 1.1432490 1.2518500 1.2518500 1.3453012 1.3453012 1.3863415 1.3863415 1.4710211 1.4710211 1.5391654 1.5391654 1.5686511 1.5686511 1.6849964 1.6849964 1.7487136 1.7487136 1.7734608 1.7734608 1.9398961 1.9398961 1.9608403 1.9608403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 543.209 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.50000 0.50000 525 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4895307 -3.4895307 -3.4853864 -3.4853864 -3.4805397 -3.4805397 -2.5389464 -2.5389464 -2.1097352 -2.1097352 -2.1091028 -2.1091028 -2.1087401 -2.1087401 -2.1085927 -2.1085927 -2.1071048 -2.1071048 -1.3662601 -1.3662601 -1.1456104 -1.1456104 -1.1438419 -1.1438419 -1.1189980 -1.1189980 -0.3371584 -0.3371584 -0.0333553 -0.0333553 0.0022888 0.0022888 0.0456190 0.0456190 0.1045329 0.1045329 0.2167753 0.2167753 0.2355193 0.2355193 0.2971946 0.2971946 0.3411075 0.3411075 0.3558357 0.3558357 0.4589030 0.4589030 0.5210100 0.5210100 0.7378743 0.7378743 0.7701394 0.7701394 0.7896572 0.7896572 0.8375815 0.8375815 0.8549899 0.8549899 0.9217938 0.9217938 0.9409077 0.9409077 1.0712924 1.0712924 1.1435770 1.1435770 1.2590861 1.2590861 1.3480315 1.3480315 1.3835174 1.3835174 1.4637957 1.4637957 1.5401140 1.5401140 1.5667982 1.5667982 1.6900082 1.6900082 1.7501804 1.7501804 1.7637347 1.7637347 1.9535589 1.9535589 1.9691029 1.9691029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 894 allocate HS 6.1 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 894 128 allocate hpanel 0.9 MB dimensions 894 128 allocate spanelus 0.9 MB dimensions 894 128 allocate slen 0.9 MB dimensions 894 128 allocate x2 0.9 MB dimensions 894 128 allocate legendre 11.3 MB dimensions 894 13 128 allocate al,bl (row) 0.3 MB dimensions 894 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 894 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 992.385 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1488.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 584.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 899.140 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.21429 0.00000 526 MATRIX SIZE 894 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4909146 -3.4878704 -3.4869926 -3.4839796 -3.4809799 -3.4801161 -2.5402142 -2.5385395 -2.1099253 -2.1097625 -2.1091163 -2.1091105 -2.1087129 -2.1086979 -2.1086291 -2.1085846 -2.1071628 -2.1071553 -1.3778713 -1.3453391 -1.1483124 -1.1445256 -1.1438944 -1.1414216 -1.1310305 -1.1136040 -0.3874263 -0.3277955 -0.0491414 -0.0156454 0.0018536 0.0069589 0.0107731 0.0742332 0.1273337 0.1786953 0.1808990 0.1811954 0.2105914 0.2626360 0.2637211 0.3407991 0.3439202 0.3677685 0.3730636 0.3730680 0.4697580 0.4881326 0.5149791 0.5363109 0.7194532 0.7258523 0.7513085 0.7767697 0.8134588 0.8151487 0.8373805 0.8374292 0.8393170 0.8778864 0.8867729 0.9533173 0.9797892 0.9838869 1.0302534 1.0763612 1.1047695 1.1124502 1.1525999 1.2065097 1.2244235 1.2259378 1.4070716 1.4154022 1.4327212 1.4993225 1.5657845 1.5876712 1.5998814 1.6250843 1.6489015 1.6883083 1.7264084 1.7311438 1.7657850 1.7906340 1.8475689 1.8542965 1.9506368 1.9971977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 890 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 890 128 allocate hpanel 0.9 MB dimensions 890 128 allocate spanelus 0.9 MB dimensions 890 128 allocate slen 0.9 MB dimensions 890 128 allocate x2 0.9 MB dimensions 890 128 allocate legendre 11.3 MB dimensions 890 13 128 allocate al,bl (row) 0.3 MB dimensions 890 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 890 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 939.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1566.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 580.221 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.474 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.21429 0.08333 527 MATRIX SIZE 890 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909145 -3.4878700 -3.4869919 -3.4839793 -3.4809804 -3.4801153 -2.5402139 -2.5385389 -2.1099090 -2.1097579 -2.1091128 -2.1091088 -2.1087167 -2.1086752 -2.1086034 -2.1085777 -2.1071584 -2.1071358 -1.3778712 -1.3453381 -1.1483098 -1.1445194 -1.1438943 -1.1414180 -1.1310263 -1.1135988 -0.3874452 -0.3277489 -0.0491906 -0.0157901 0.0018575 0.0069362 0.0108714 0.0742266 0.1273261 0.1769507 0.1814032 0.1827344 0.2104763 0.2624907 0.2637143 0.3408406 0.3440265 0.3679166 0.3730534 0.3730788 0.4698011 0.4876615 0.5145529 0.5374501 0.7173014 0.7286199 0.7527803 0.7774740 0.8134568 0.8140279 0.8324616 0.8361824 0.8435790 0.8780752 0.8864704 0.9414810 0.9802926 0.9912528 1.0343135 1.0775027 1.1043633 1.1122519 1.1525501 1.1961010 1.2229082 1.2421317 1.4103769 1.4150393 1.4314883 1.4990182 1.5634612 1.5843667 1.6019480 1.6213794 1.6480578 1.6766982 1.7358347 1.7463335 1.7578537 1.7949068 1.8329504 1.8443423 1.9515079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 887 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 887 128 allocate hpanel 0.9 MB dimensions 887 128 allocate spanelus 0.9 MB dimensions 887 128 allocate slen 0.9 MB dimensions 887 128 allocate x2 0.9 MB dimensions 887 128 allocate legendre 11.3 MB dimensions 887 13 128 allocate al,bl (row) 0.3 MB dimensions 887 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 887 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1292.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1342.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 567.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.281 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.21429 0.16667 528 MATRIX SIZE 887 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909144 -3.4878699 -3.4869915 -3.4839793 -3.4809802 -3.4801152 -2.5402136 -2.5385387 -2.1099113 -2.1097579 -2.1091103 -2.1090998 -2.1087071 -2.1086813 -2.1085968 -2.1085707 -2.1071560 -2.1071386 -1.3778702 -1.3453374 -1.1483163 -1.1445075 -1.1438940 -1.1414205 -1.1310250 -1.1135949 -0.3874978 -0.3276235 -0.0493324 -0.0161701 0.0018665 0.0068704 0.0111288 0.0742000 0.1273047 0.1746812 0.1819760 0.1852547 0.2101367 0.2620857 0.2636961 0.3409526 0.3443111 0.3683169 0.3730514 0.3730735 0.4699270 0.4863709 0.5135554 0.5404645 0.7134778 0.7343994 0.7568949 0.7790290 0.8092367 0.8142716 0.8259182 0.8333911 0.8480216 0.8779571 0.8855567 0.9234784 0.9816855 0.9958737 1.0423021 1.0858054 1.1032372 1.1115774 1.1523525 1.1856640 1.2189675 1.2676249 1.4129020 1.4193973 1.4299938 1.4982085 1.5503563 1.5825918 1.6074335 1.6110841 1.6472511 1.6623114 1.7443607 1.7479414 1.7817397 1.7978263 1.8021001 1.8215139 1.9471875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1103.978 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1391.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 406.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.21429 0.21429 0.25000 529 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909147 -3.4878697 -3.4869915 -3.4839789 -3.4809808 -3.4801157 -2.5402135 -2.5385386 -2.1098864 -2.1097407 -2.1090982 -2.1090914 -2.1086920 -2.1086899 -2.1086055 -2.1085834 -2.1071614 -2.1071241 -1.3778701 -1.3453347 -1.1483249 -1.1444940 -1.1438951 -1.1414320 -1.1310166 -1.1135901 -0.3875696 -0.3274518 -0.0495313 -0.0166734 0.0018800 0.0067809 0.0114631 0.0741656 0.1272721 0.1727349 0.1827829 0.1875441 0.2096486 0.2615375 0.2636665 0.3411064 0.3446990 0.3688502 0.3730466 0.3730726 0.4701211 0.4845882 0.5124690 0.5444568 0.7094853 0.7418440 0.7632797 0.7805908 0.8017428 0.8153699 0.8185925 0.8307018 0.8518504 0.8756601 0.8842234 0.9096699 0.9835996 0.9944318 1.0437082 1.1016866 1.1070089 1.1106560 1.1524320 1.1800999 1.2140155 1.2911943 1.4094320 1.4319615 1.4320350 1.4972412 1.5285343 1.5847042 1.5956343 1.6144205 1.6472098 1.6529293 1.7334020 1.7621000 1.7703467 1.7926647 1.7963339 1.8209467 1.9387421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1448.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 394.614 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.205 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.21429 0.21429 0.33333 530 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909140 -3.4878699 -3.4869916 -3.4839789 -3.4809810 -3.4801151 -2.5402131 -2.5385387 -2.1098887 -2.1097407 -2.1091018 -2.1090881 -2.1086949 -2.1086754 -2.1086231 -2.1085807 -2.1071579 -2.1071208 -1.3778704 -1.3453328 -1.1483333 -1.1444864 -1.1438908 -1.1414372 -1.1310163 -1.1135878 -0.3876410 -0.3272806 -0.0497332 -0.0171537 0.0018931 0.0066914 0.0117811 0.0741294 0.1272415 0.1712658 0.1836210 0.1893646 0.2091290 0.2609842 0.2636369 0.3412662 0.3450913 0.3693715 0.3730381 0.3730651 0.4703787 0.4827730 0.5115955 0.5484396 0.7059890 0.7500196 0.7711489 0.7813469 0.7931845 0.8105683 0.8173871 0.8286334 0.8548686 0.8694935 0.8828815 0.9028017 0.9855036 0.9911934 1.0407846 1.1000830 1.1096591 1.1319442 1.1542245 1.1778833 1.2094295 1.3043911 1.4110886 1.4384329 1.4451632 1.4961123 1.5073599 1.5702142 1.5916133 1.6204780 1.6417924 1.6544224 1.7284340 1.7421688 1.7730250 1.7770449 1.7826251 1.8600275 1.9305295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1053.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1419.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 383.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.21429 0.21429 0.41667 531 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909136 -3.4878699 -3.4869915 -3.4839792 -3.4809810 -3.4801141 -2.5402131 -2.5385383 -2.1098894 -2.1097350 -2.1091209 -2.1090895 -2.1086876 -2.1086717 -2.1086401 -2.1085822 -2.1071352 -2.1071297 -1.3778686 -1.3453327 -1.1483386 -1.1444805 -1.1438932 -1.1414414 -1.1310161 -1.1135824 -0.3876932 -0.3271553 -0.0498848 -0.0174936 0.0019022 0.0066287 0.0120059 0.0740991 0.1272194 0.1703557 0.1842563 0.1905331 0.2087252 0.2605797 0.2636118 0.3413848 0.3453855 0.3697449 0.3730319 0.3730530 0.4706189 0.4814063 0.5110539 0.5513956 0.7036060 0.7570966 0.7794811 0.7809577 0.7866079 0.8023962 0.8202055 0.8268266 0.8568317 0.8622441 0.8817720 0.9007972 0.9868775 0.9885157 1.0379842 1.0988789 1.1089137 1.1449175 1.1642263 1.1769605 1.2062807 1.3045862 1.4193510 1.4481854 1.4556154 1.4934932 1.4949561 1.5455110 1.5942001 1.6240472 1.6367231 1.6599618 1.7233059 1.7296733 1.7589391 1.7687275 1.7867622 1.8948079 1.9253771 1.9861027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 743.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 557.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.21429 0.50000 532 MATRIX SIZE 878 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4909136 -3.4878693 -3.4869910 -3.4839783 -3.4809791 -3.4801145 -2.5402130 -2.5385377 -2.1098859 -2.1097360 -2.1091107 -2.1090752 -2.1086852 -2.1086338 -2.1086332 -2.1085544 -2.1071308 -2.1071265 -1.3778657 -1.3453341 -1.1483397 -1.1444705 -1.1438911 -1.1414412 -1.1310131 -1.1135758 -0.3877123 -0.3271092 -0.0499393 -0.0176108 0.0019073 0.0066038 0.0120878 0.0740910 0.1272087 0.1700462 0.1844979 0.1909411 0.2085756 0.2604327 0.2636083 0.3414214 0.3455006 0.3698868 0.3730369 0.3730612 0.4707286 0.4808986 0.5108738 0.5524962 0.7027608 0.7601925 0.7803997 0.7842948 0.7846789 0.7973514 0.8222151 0.8255884 0.8576072 0.8590075 0.8813438 0.9005015 0.9874489 0.9874977 1.0369450 1.0984389 1.1086562 1.1467095 1.1742627 1.1744476 1.2051702 1.3021494 1.4241557 1.4535163 1.4597391 1.4909989 1.4943494 1.5315984 1.5952405 1.6251267 1.6349068 1.6630891 1.7161259 1.7318098 1.7576336 1.7584856 1.7903966 1.9113890 1.9253796 1.9729375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 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) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2549.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1251.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 475.624 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.25000 0.00000 533 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909357 -3.4874845 -3.4873868 -3.4839678 -3.4809364 -3.4801550 -2.5400393 -2.5385250 -2.1098564 -2.1097277 -2.1091021 -2.1090882 -2.1087191 -2.1087013 -2.1085991 -2.1085846 -2.1071311 -2.1070898 -1.3772017 -1.3479854 -1.1483982 -1.1447660 -1.1441756 -1.1415427 -1.1291733 -1.1134363 -0.3811012 -0.3260073 -0.0501295 -0.0129515 0.0035185 0.0078062 0.0080756 0.0742568 0.1224407 0.1676015 0.1846403 0.1868736 0.2125060 0.2603170 0.2672960 0.3332975 0.3400689 0.3644141 0.3697841 0.3724176 0.4702338 0.4773716 0.5104307 0.5323643 0.7148362 0.7241044 0.7576359 0.7720056 0.8178637 0.8185192 0.8323027 0.8405483 0.8441709 0.8770111 0.8897431 0.9556659 0.9861782 0.9933571 1.0334851 1.0781072 1.1186457 1.1204860 1.1509040 1.2030821 1.2230639 1.2273410 1.3967810 1.4016120 1.4530534 1.5033189 1.5855979 1.5918898 1.6175289 1.6307814 1.6349728 1.6851590 1.7278859 1.7285866 1.7780105 1.8016434 1.8593871 1.8630906 1.9573663 1.9862248 1.9977835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1429.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 561.251 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.25000 0.08333 534 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909355 -3.4874845 -3.4873862 -3.4839676 -3.4809371 -3.4801550 -2.5400392 -2.5385247 -2.1098546 -2.1097289 -2.1091030 -2.1090855 -2.1087212 -2.1086885 -2.1085978 -2.1085773 -2.1071364 -2.1071202 -1.3772024 -1.3479853 -1.1483981 -1.1447636 -1.1441746 -1.1415442 -1.1291713 -1.1134370 -0.3811093 -0.3259791 -0.0501905 -0.0130378 0.0035967 0.0077717 0.0080842 0.0742469 0.1224555 0.1676191 0.1835297 0.1882104 0.2123744 0.2601698 0.2672884 0.3333633 0.3401326 0.3645181 0.3697839 0.3724144 0.4702479 0.4770048 0.5102051 0.5332732 0.7130977 0.7265043 0.7590338 0.7728512 0.8167647 0.8179792 0.8307666 0.8380525 0.8470768 0.8773857 0.8892880 0.9438666 0.9818787 1.0051448 1.0364123 1.0799293 1.1179096 1.1204457 1.1507818 1.1961482 1.2198794 1.2415742 1.3968330 1.4058485 1.4502758 1.5032027 1.5746853 1.5956606 1.6170153 1.6243821 1.6408377 1.6778737 1.7316045 1.7415625 1.7717580 1.8065355 1.8476200 1.8513543 1.9549744 1.9957273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2093.355 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1233.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 416.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 869.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.9 K= 0.21429 0.25000 0.16667 535 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909359 -3.4874847 -3.4873863 -3.4839675 -3.4809372 -3.4801551 -2.5400393 -2.5385244 -2.1098495 -2.1097345 -2.1091045 -2.1090891 -2.1087202 -2.1086918 -2.1086048 -2.1085825 -2.1071386 -2.1071219 -1.3772025 -1.3479846 -1.1484038 -1.1447578 -1.1441757 -1.1415488 -1.1291687 -1.1134358 -0.3811320 -0.3259044 -0.0503619 -0.0132622 0.0038045 0.0076817 0.0080997 0.0742163 0.1224948 0.1676305 0.1821534 0.1902600 0.2120068 0.2597611 0.2672611 0.3335430 0.3403007 0.3648082 0.3697788 0.3724082 0.4702789 0.4760110 0.5096278 0.5357615 0.7098092 0.7321114 0.7630321 0.7748512 0.8115604 0.8182756 0.8264129 0.8353359 0.8510972 0.8782084 0.8877297 0.9235178 0.9807873 1.0112786 1.0429553 1.0908857 1.1163972 1.1203604 1.1504356 1.1886046 1.2143251 1.2652858 1.3979524 1.4163512 1.4438279 1.5026561 1.5532936 1.5991611 1.6052397 1.6271172 1.6459151 1.6687597 1.7414597 1.7475766 1.7808021 1.8036808 1.8267696 1.8299804 1.9454355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1359.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 393.279 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.21429 0.25000 0.25000 536 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909355 -3.4874847 -3.4873860 -3.4839678 -3.4809381 -3.4801550 -2.5400392 -2.5385246 -2.1098534 -2.1097323 -2.1091113 -2.1091025 -2.1087085 -2.1087017 -2.1086152 -2.1085772 -2.1071541 -2.1071249 -1.3772020 -1.3479842 -1.1484133 -1.1447470 -1.1441758 -1.1415587 -1.1291727 -1.1134321 -0.3811635 -0.3258022 -0.0505951 -0.0135584 0.0040769 0.0075671 0.0081149 0.0741712 0.1225525 0.1675616 0.1812516 0.1921846 0.2114851 0.2592066 0.2672257 0.3337892 0.3405324 0.3651983 0.3697677 0.3723981 0.4703496 0.4746506 0.5089232 0.5391940 0.7065573 0.7396000 0.7690919 0.7770250 0.8034269 0.8186971 0.8204798 0.8334701 0.8549518 0.8786989 0.8841580 0.9067843 0.9802328 1.0107066 1.0430065 1.1112094 1.1186943 1.1208118 1.1502564 1.1848793 1.2075856 1.2873624 1.4006098 1.4287252 1.4401921 1.5015790 1.5285740 1.5852725 1.6031943 1.6322009 1.6481043 1.6661638 1.7387367 1.7550153 1.7789845 1.7891140 1.8167295 1.8307790 1.9327390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 921.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1570.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 380.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.21429 0.25000 0.33333 537 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909353 -3.4874848 -3.4873861 -3.4839678 -3.4809381 -3.4801545 -2.5400387 -2.5385247 -2.1098546 -2.1097324 -2.1091107 -2.1091022 -2.1087041 -2.1086900 -2.1086221 -2.1085795 -2.1071499 -2.1071148 -1.3772019 -1.3479832 -1.1484218 -1.1447354 -1.1441748 -1.1415613 -1.1291724 -1.1134299 -0.3811946 -0.3256998 -0.0508299 -0.0138353 0.0043340 0.0074591 0.0081251 0.0741284 0.1226119 0.1673996 0.1808471 0.1937329 0.2109402 0.2586528 0.2671910 0.3340377 0.3407703 0.3655847 0.3697583 0.3723893 0.4704849 0.4732405 0.5082886 0.5426887 0.7040447 0.7480320 0.7758413 0.7789619 0.7946196 0.8126646 0.8206148 0.8322427 0.8581686 0.8760503 0.8783205 0.8990331 0.9791367 1.0093365 1.0391648 1.1123215 1.1198901 1.1428688 1.1544225 1.1837022 1.2015303 1.2982606 1.4077635 1.4341180 1.4508083 1.4997050 1.5061557 1.5599944 1.6063871 1.6328467 1.6487741 1.6726995 1.7335306 1.7519393 1.7674228 1.7746443 1.8052151 1.8619123 1.9224024 1.9946280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1001.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 734.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 582.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.25000 0.41667 538 MATRIX SIZE 884 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909355 -3.4874848 -3.4873859 -3.4839680 -3.4809373 -3.4801540 -2.5400386 -2.5385246 -2.1098639 -2.1097301 -2.1091095 -2.1091036 -2.1086922 -2.1086766 -2.1086265 -2.1085769 -2.1071347 -2.1071202 -1.3771985 -1.3479856 -1.1484274 -1.1447242 -1.1441742 -1.1415632 -1.1291775 -1.1134246 -0.3812176 -0.3256251 -0.0510036 -0.0140272 0.0045168 0.0073825 0.0081307 0.0740957 0.1226556 0.1672259 0.1807540 0.1947336 0.2105256 0.2582473 0.2671671 0.3342219 0.3409502 0.3658613 0.3697469 0.3723841 0.4707456 0.4720606 0.5078600 0.5453077 0.7025472 0.7557184 0.7773048 0.7835185 0.7894992 0.8047824 0.8223813 0.8313673 0.8598136 0.8679916 0.8771915 0.8975087 0.9777907 1.0087911 1.0356014 1.1116809 1.1197847 1.1469620 1.1757825 1.1842178 1.1975199 1.2948770 1.4195811 1.4411252 1.4662510 1.4878951 1.4992118 1.5317943 1.6086379 1.6302244 1.6499876 1.6839678 1.7293589 1.7311407 1.7674774 1.7761141 1.7914657 1.8900105 1.9205685 1.9769315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1633.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1294.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 571.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.25000 0.50000 539 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909352 -3.4874850 -3.4873861 -3.4839679 -3.4809368 -3.4801549 -2.5400385 -2.5385244 -2.1098620 -2.1097242 -2.1091099 -2.1090902 -2.1087007 -2.1086867 -2.1086111 -2.1085797 -2.1071333 -2.1071248 -1.3771977 -1.3479854 -1.1484319 -1.1447177 -1.1441725 -1.1415662 -1.1291741 -1.1134254 -0.3812263 -0.3255974 -0.0510671 -0.0140951 0.0045825 0.0073527 0.0081319 0.0740867 0.1226711 0.1671519 0.1807552 0.1950818 0.2103673 0.2581015 0.2671587 0.3342851 0.3410112 0.3659659 0.3697427 0.3723835 0.4711549 0.4713189 0.5077129 0.5462752 0.7020515 0.7592956 0.7766629 0.7829443 0.7935689 0.7986712 0.8233909 0.8310173 0.8593376 0.8657517 0.8764932 0.8974142 0.9771652 1.0087651 1.0342462 1.1114293 1.1197423 1.1471183 1.1817474 1.1896637 1.1961079 1.2900331 1.4254395 1.4464022 1.4772487 1.4810947 1.4983408 1.5142292 1.6094763 1.6289122 1.6504338 1.6918939 1.7186118 1.7289661 1.7711431 1.7750479 1.7851638 1.8979520 1.9295925 1.9633717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1633.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1270.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 568.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.28571 0.00000 540 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909129 -3.4877818 -3.4870992 -3.4840004 -3.4808890 -3.4801991 -2.5398552 -2.5385206 -2.1098542 -2.1097122 -2.1091065 -2.1090964 -2.1087362 -2.1087168 -2.1085870 -2.1085735 -2.1071320 -2.1070883 -1.3763682 -1.3507907 -1.1483355 -1.1449850 -1.1443916 -1.1417287 -1.1273605 -1.1134554 -0.3742184 -0.3245373 -0.0504595 -0.0102788 -0.0033842 0.0082903 0.0144808 0.0733684 0.1169060 0.1539369 0.1917242 0.1932644 0.2143431 0.2576955 0.2715364 0.3247064 0.3378346 0.3604108 0.3661873 0.3720886 0.4677942 0.4701076 0.5058452 0.5291465 0.7111777 0.7232502 0.7632644 0.7676890 0.8213046 0.8213190 0.8271503 0.8416055 0.8490609 0.8697159 0.8942779 0.9515148 0.9939033 1.0069999 1.0400107 1.0782778 1.1153374 1.1218878 1.1725785 1.2037021 1.2200722 1.2440776 1.3793999 1.3933535 1.4662481 1.4935055 1.5858930 1.6171752 1.6187349 1.6417148 1.6499607 1.6825919 1.7238551 1.7299485 1.8020053 1.8028311 1.8678470 1.8739928 1.9741843 1.9747261 1.9904924 1.9921497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1349.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 463.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.28571 0.08333 541 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909132 -3.4877817 -3.4870994 -3.4840000 -3.4808896 -3.4801997 -2.5398551 -2.5385205 -2.1098420 -2.1097080 -2.1091075 -2.1090971 -2.1087412 -2.1087160 -2.1086011 -2.1085855 -2.1071337 -2.1071140 -1.3763688 -1.3507892 -1.1483354 -1.1449845 -1.1443916 -1.1417334 -1.1273587 -1.1134560 -0.3742164 -0.3245258 -0.0505366 -0.0103069 -0.0033289 0.0082540 0.0144849 0.0733586 0.1169589 0.1539639 0.1906906 0.1944480 0.2142034 0.2575571 0.2715252 0.3247721 0.3378758 0.3604805 0.3661879 0.3720798 0.4673903 0.4702269 0.5057432 0.5298681 0.7099318 0.7253215 0.7645169 0.7686476 0.8189244 0.8213454 0.8266108 0.8404602 0.8505645 0.8700569 0.8937960 0.9441432 0.9820191 1.0226623 1.0409854 1.0808593 1.1150425 1.1208097 1.1725361 1.2001710 1.2226966 1.2492972 1.3794765 1.3985091 1.4622803 1.4939796 1.5747684 1.6131206 1.6209198 1.6424339 1.6528283 1.6786148 1.7324283 1.7337133 1.7875892 1.8148312 1.8591385 1.8667884 1.9578669 1.9852133 1.9947765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1274.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1323.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 407.979 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.575 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.21429 0.28571 0.16667 542 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909127 -3.4877817 -3.4870992 -3.4840002 -3.4808892 -3.4801998 -2.5398550 -2.5385205 -2.1098407 -2.1097096 -2.1091071 -2.1090957 -2.1087384 -2.1087070 -2.1086055 -2.1085833 -2.1071357 -2.1071154 -1.3763688 -1.3507881 -1.1483400 -1.1449768 -1.1443907 -1.1417365 -1.1273586 -1.1134539 -0.3742116 -0.3244942 -0.0507399 -0.0103737 -0.0031822 0.0081563 0.0144953 0.0733271 0.1171077 0.1540320 0.1894143 0.1961568 0.2138233 0.2571798 0.2714975 0.3249485 0.3379925 0.3606780 0.3661793 0.3720570 0.4664288 0.4704370 0.5054623 0.5318697 0.7075413 0.7305148 0.7678563 0.7713031 0.8129945 0.8215194 0.8241181 0.8387173 0.8535796 0.8708644 0.8922629 0.9263122 0.9750121 1.0298291 1.0451255 1.0947891 1.1147720 1.1193671 1.1724682 1.1954100 1.2212184 1.2661234 1.3811601 1.4111542 1.4529406 1.4942895 1.5512261 1.6003664 1.6251075 1.6411953 1.6602457 1.6746509 1.7393794 1.7477647 1.7804874 1.8109007 1.8445897 1.8568960 1.9418630 1.9830377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1524.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 374.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.21429 0.28571 0.25000 543 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909123 -3.4877821 -3.4870994 -3.4839997 -3.4808901 -3.4801994 -2.5398550 -2.5385203 -2.1098382 -2.1097133 -2.1091022 -2.1090928 -2.1087247 -2.1087097 -2.1086182 -2.1085747 -2.1071450 -2.1071154 -1.3763692 -1.3507872 -1.1483494 -1.1449664 -1.1443905 -1.1417441 -1.1273535 -1.1134529 -0.3742048 -0.3244516 -0.0510204 -0.0104582 -0.0029938 0.0080233 0.0145097 0.0732884 0.1173173 0.1541084 0.1884477 0.1977413 0.2132890 0.2566603 0.2714597 0.3251886 0.3381542 0.3609411 0.3661720 0.3720346 0.4652635 0.4705970 0.5050655 0.5346626 0.7054469 0.7376609 0.7714821 0.7757192 0.8047568 0.8195315 0.8219688 0.8374485 0.8570613 0.8713842 0.8889935 0.9087353 0.9715476 1.0287994 1.0436745 1.1106029 1.1166697 1.1290837 1.1726006 1.1908937 1.2171936 1.2851738 1.3858711 1.4263388 1.4445528 1.4935171 1.5250827 1.5804330 1.6286833 1.6359319 1.6684934 1.6770672 1.7455310 1.7537189 1.7773342 1.7904499 1.8471372 1.8502343 1.9254941 1.9777530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 427.701 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.28571 0.33333 544 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909123 -3.4877812 -3.4870993 -3.4839991 -3.4808897 -3.4801990 -2.5398546 -2.5385202 -2.1098394 -2.1097100 -2.1091009 -2.1090866 -2.1087082 -2.1086912 -2.1086185 -2.1085712 -2.1071425 -2.1071066 -1.3763681 -1.3507865 -1.1483574 -1.1449536 -1.1443871 -1.1417436 -1.1273523 -1.1134509 -0.3741977 -0.3244087 -0.0512986 -0.0105292 -0.0028135 0.0078916 0.0145246 0.0732489 0.1175299 0.1541630 0.1878324 0.1990148 0.2127368 0.2561446 0.2714239 0.3254350 0.3383189 0.3612047 0.3661709 0.3720091 0.4641838 0.4706916 0.5046622 0.5375233 0.7042803 0.7458838 0.7732373 0.7816887 0.7964322 0.8136030 0.8228718 0.8366894 0.8607083 0.8706167 0.8813765 0.8995136 0.9687270 1.0275434 1.0388242 1.1122209 1.1163614 1.1587253 1.1751088 1.1861243 1.2143735 1.2938625 1.3966888 1.4324875 1.4511229 1.4906525 1.5026494 1.5537169 1.6267426 1.6345293 1.6748239 1.6863405 1.7405713 1.7583103 1.7634522 1.7812344 1.8380899 1.8686238 1.9142725 1.9693101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 717.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 465.964 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.21429 0.28571 0.41667 545 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909128 -3.4877816 -3.4870993 -3.4839990 -3.4808894 -3.4801989 -2.5398546 -2.5385199 -2.1098393 -2.1097157 -2.1091071 -2.1090881 -2.1087077 -2.1087002 -2.1086188 -2.1085668 -2.1071288 -2.1071175 -1.3763650 -1.3507867 -1.1483623 -1.1449468 -1.1443871 -1.1417492 -1.1273511 -1.1134480 -0.3741932 -0.3243775 -0.0515044 -0.0105751 -0.0026907 0.0077953 0.0145344 0.0732178 0.1176882 0.1541881 0.1875166 0.1998370 0.2123189 0.2557682 0.2713955 0.3256121 0.3384355 0.3613922 0.3661643 0.3719887 0.4634234 0.4707341 0.5043589 0.5396532 0.7038980 0.7536741 0.7729566 0.7839594 0.7942668 0.8070722 0.8239732 0.8361871 0.8641457 0.8676973 0.8732998 0.8973027 0.9664805 1.0278908 1.0339497 1.1131229 1.1156751 1.1690445 1.1821701 1.1958396 1.2131349 1.2868776 1.4143041 1.4342484 1.4649710 1.4818683 1.4942382 1.5233602 1.6224076 1.6364690 1.6787919 1.6999996 1.7291680 1.7386749 1.7691258 1.7876655 1.8219216 1.8859187 1.9171878 1.9572104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 959.454 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 477.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.28571 0.50000 546 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909135 -3.4877818 -3.4871000 -3.4839995 -3.4808892 -3.4801995 -2.5398551 -2.5385200 -2.1098394 -2.1097257 -2.1091112 -2.1090928 -2.1087181 -2.1087085 -2.1086176 -2.1085792 -2.1071231 -2.1071070 -1.3763649 -1.3507887 -1.1483658 -1.1449492 -1.1443875 -1.1417488 -1.1273516 -1.1134514 -0.3741915 -0.3243660 -0.0515805 -0.0105898 -0.0026481 0.0077573 0.0145349 0.0732055 0.1177462 0.1541929 0.1874226 0.2001210 0.2121594 0.2556298 0.2713828 0.3256796 0.3384787 0.3614636 0.3661572 0.3719753 0.4631411 0.4707477 0.5042481 0.5404425 0.7039024 0.7575219 0.7719488 0.7823407 0.7991874 0.8011740 0.8245444 0.8360238 0.8644652 0.8680032 0.8693586 0.8970069 0.9655604 1.0299231 1.0303340 1.1136905 1.1151517 1.1697057 1.1806317 1.2105388 1.2128026 1.2787225 1.4265392 1.4340794 1.4649501 1.4920084 1.4942601 1.4975344 1.6208104 1.6372383 1.6800805 1.7130061 1.7215622 1.7256560 1.7715034 1.7975987 1.8091463 1.8886768 1.9311246 1.9449162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1135.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 554.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.32143 0.00000 547 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908468 -3.4881724 -3.4867183 -3.4840747 -3.4808368 -3.4802484 -2.5396676 -2.5385286 -2.1098110 -2.1097099 -2.1091195 -2.1091011 -2.1087574 -2.1087265 -2.1085888 -2.1085728 -2.1071171 -2.1070938 -1.3753492 -1.3536677 -1.1481354 -1.1451082 -1.1446129 -1.1419798 -1.1255794 -1.1136751 -0.3669715 -0.3236157 -0.0500975 -0.0100385 -0.0076992 0.0084676 0.0209957 0.0716232 0.1113566 0.1408853 0.1994229 0.1998045 0.2162024 0.2549016 0.2762107 0.3167807 0.3359169 0.3559274 0.3625708 0.3716771 0.4599889 0.4683307 0.5024201 0.5260162 0.7091198 0.7230426 0.7645418 0.7675304 0.8217113 0.8231548 0.8260228 0.8420663 0.8489622 0.8644052 0.8982089 0.9469127 1.0041156 1.0118554 1.0514858 1.0762701 1.1086723 1.1167910 1.1997393 1.2082570 1.2223454 1.2706644 1.3651103 1.3869671 1.4707651 1.4827881 1.5710742 1.6247729 1.6300416 1.6562888 1.6783834 1.6821678 1.7242067 1.7423790 1.7964410 1.8265337 1.8772565 1.8776283 1.9320687 1.9567179 1.9851072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 522.201 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.5 K= 0.21429 0.32143 0.08333 548 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908462 -3.4881725 -3.4867184 -3.4840749 -3.4808372 -3.4802485 -2.5396676 -2.5385289 -2.1098216 -2.1097042 -2.1091184 -2.1090964 -2.1087533 -2.1087285 -2.1085899 -2.1085784 -2.1071261 -2.1071082 -1.3753497 -1.3536676 -1.1481407 -1.1451070 -1.1446114 -1.1419816 -1.1255796 -1.1136770 -0.3669612 -0.3236160 -0.0501864 -0.0100154 -0.0076736 0.0084351 0.0209991 0.0716124 0.1114521 0.1409087 0.1982053 0.2011079 0.2160663 0.2547806 0.2762011 0.3168388 0.3359454 0.3559707 0.3625636 0.3716618 0.4597369 0.4683506 0.5023921 0.5265961 0.7083471 0.7248778 0.7652218 0.7688880 0.8190728 0.8233997 0.8256202 0.8419259 0.8494060 0.8650703 0.8976703 0.9433221 0.9831587 1.0320814 1.0510389 1.0804509 1.1081164 1.1161379 1.1992980 1.2074516 1.2265855 1.2719102 1.3649696 1.3929555 1.4657775 1.4837605 1.5634699 1.6158548 1.6304543 1.6570333 1.6799137 1.6864546 1.7297912 1.7425665 1.7901513 1.8317420 1.8688204 1.8772861 1.9315205 1.9531485 1.9803631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1414.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1306.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 555.543 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.32143 0.16667 549 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908453 -3.4881728 -3.4867183 -3.4840750 -3.4808370 -3.4802482 -2.5396670 -2.5385291 -2.1098208 -2.1097024 -2.1091058 -2.1091012 -2.1087361 -2.1087145 -2.1086042 -2.1085790 -2.1071283 -2.1071111 -1.3753500 -1.3536659 -1.1481449 -1.1450982 -1.1446066 -1.1419828 -1.1255828 -1.1136749 -0.3669328 -0.3236171 -0.0504323 -0.0099535 -0.0075968 0.0083452 0.0210084 0.0715874 0.1117159 0.1409697 0.1970069 0.2025529 0.2156951 0.2544524 0.2761732 0.3169969 0.3360260 0.3560956 0.3625544 0.3716209 0.4590610 0.4683774 0.5023086 0.5281961 0.7069921 0.7296699 0.7669786 0.7727236 0.8131317 0.8225192 0.8246572 0.8416520 0.8506749 0.8666797 0.8961575 0.9308112 0.9680583 1.0383461 1.0523541 1.0978754 1.1085331 1.1161257 1.1960794 1.2064589 1.2347268 1.2783127 1.3666423 1.4072454 1.4549300 1.4840463 1.5433447 1.5994224 1.6291299 1.6570088 1.6808626 1.6964079 1.7407607 1.7461511 1.7829873 1.8244790 1.8588568 1.8812330 1.9300565 1.9368765 1.9864475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 905.535 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1509.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 565.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.32143 0.25000 550 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908456 -3.4881728 -3.4867183 -3.4840748 -3.4808366 -3.4802485 -2.5396673 -2.5385291 -2.1098217 -2.1097079 -2.1091054 -2.1090991 -2.1087282 -2.1087171 -2.1086089 -2.1085809 -2.1071319 -2.1071028 -1.3753500 -1.3536670 -1.1481529 -1.1450888 -1.1446075 -1.1419857 -1.1255830 -1.1136771 -0.3668940 -0.3236189 -0.0507672 -0.0098774 -0.0074851 0.0082198 0.0210206 0.0715539 0.1120811 0.1410422 0.1960647 0.2038401 0.2151808 0.2540009 0.2761340 0.3172107 0.3361374 0.3562621 0.3625452 0.3715688 0.4581846 0.4683898 0.5021700 0.5303971 0.7062945 0.7363710 0.7688658 0.7781316 0.8052022 0.8190444 0.8246108 0.8414696 0.8524961 0.8685933 0.8934296 0.9135073 0.9612045 1.0331120 1.0524153 1.1047007 1.1128952 1.1368784 1.1897701 1.2062099 1.2396732 1.2903147 1.3720227 1.4240506 1.4443213 1.4824675 1.5182005 1.5777055 1.6245025 1.6591086 1.6841764 1.7044559 1.7449461 1.7588043 1.7732793 1.8047826 1.8634935 1.8819388 1.9166083 1.9316703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 543.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.32143 0.33333 551 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908460 -3.4881739 -3.4867185 -3.4840739 -3.4808373 -3.4802478 -2.5396676 -2.5385285 -2.1098028 -2.1097137 -2.1091065 -2.1090887 -2.1087268 -2.1087165 -2.1086236 -2.1085615 -2.1071112 -2.1071065 -1.3753480 -1.3536659 -1.1481578 -1.1450808 -1.1446029 -1.1419927 -1.1255773 -1.1136756 -0.3668550 -0.3236207 -0.0510998 -0.0098145 -0.0073689 0.0080960 0.0210321 0.0715221 0.1124577 0.1411027 0.1954141 0.2048508 0.2146538 0.2535532 0.2760931 0.3174288 0.3362510 0.3564233 0.3625361 0.3715219 0.4573463 0.4683852 0.5020061 0.5326140 0.7066033 0.7441892 0.7698659 0.7834380 0.7974663 0.8143546 0.8251148 0.8413980 0.8548159 0.8701382 0.8869984 0.9014064 0.9571372 1.0272355 1.0511562 1.1058949 1.1126598 1.1718248 1.1829853 1.2068494 1.2414047 1.2964282 1.3840662 1.4311006 1.4479230 1.4774787 1.4965651 1.5499157 1.6192475 1.6636021 1.6914836 1.7099102 1.7414155 1.7626098 1.7648933 1.7955820 1.8694750 1.8810175 1.9048737 1.9309444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1429.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.32143 0.41667 552 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908466 -3.4881733 -3.4867189 -3.4840740 -3.4808376 -3.4802487 -2.5396673 -2.5385287 -2.1098015 -2.1097043 -2.1091095 -2.1090918 -2.1087298 -2.1087234 -2.1086218 -2.1085839 -2.1071221 -2.1071117 -1.3753469 -1.3536653 -1.1481629 -1.1450783 -1.1446009 -1.1419970 -1.1255785 -1.1136757 -0.3668269 -0.3236221 -0.0513414 -0.0097697 -0.0072804 0.0079999 0.0210397 0.0714971 0.1127369 0.1411382 0.1950427 0.2054934 0.2142610 0.2532273 0.2760660 0.3175862 0.3363295 0.3565359 0.3625315 0.3714787 0.4567479 0.4683689 0.5018636 0.5342486 0.7074892 0.7516827 0.7692512 0.7838124 0.7957280 0.8094801 0.8258185 0.8413546 0.8575522 0.8708526 0.8770684 0.8978099 0.9543702 1.0233644 1.0499831 1.1073331 1.1119150 1.1772727 1.1988985 1.2148678 1.2413436 1.2873449 1.4041744 1.4318856 1.4550683 1.4700956 1.4883615 1.5205832 1.6160409 1.6669899 1.7019019 1.7132386 1.7294209 1.7498922 1.7664403 1.8046392 1.8553290 1.8875980 1.9082278 1.9288413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 547.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 875.164 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.32143 0.50000 553 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908468 -3.4881732 -3.4867189 -3.4840743 -3.4808374 -3.4802485 -2.5396675 -2.5385286 -2.1098030 -2.1097064 -2.1091091 -2.1090938 -2.1087259 -2.1087125 -2.1086263 -2.1085772 -2.1071160 -2.1071157 -1.3753458 -1.3536659 -1.1481666 -1.1450754 -1.1445993 -1.1419964 -1.1255787 -1.1136763 -0.3668163 -0.3236227 -0.0514292 -0.0097552 -0.0072461 0.0079654 0.0210422 0.0714876 0.1128412 0.1411495 0.1949239 0.2057147 0.2141155 0.2531080 0.2760542 0.3176469 0.3363603 0.3565797 0.3625285 0.3714631 0.4565346 0.4683618 0.5018092 0.5348464 0.7079974 0.7554875 0.7681977 0.7818790 0.7978669 0.8066704 0.8261826 0.8413206 0.8595405 0.8703729 0.8726571 0.8971884 0.9533282 1.0220763 1.0495475 1.1081828 1.1113848 1.1753415 1.2023842 1.2344113 1.2369026 1.2764122 1.4221962 1.4277845 1.4484084 1.4756911 1.4891878 1.5024878 1.6151213 1.6681104 1.7073264 1.7139257 1.7292321 1.7373496 1.7679414 1.8129686 1.8459683 1.8870707 1.9149624 1.9274149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 523.120 Mflops Seclr4(Backtransform (CPU)) : 0.040 432.468 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.35714 0.00000 554 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907356 -3.4885545 -3.4863463 -3.4841910 -3.4807811 -3.4803009 -2.5394816 -2.5385535 -2.1097673 -2.1096967 -2.1091136 -2.1090930 -2.1087446 -2.1087370 -2.1085815 -2.1085721 -2.1071025 -2.1070919 -1.3741267 -1.3565478 -1.1478369 -1.1451268 -1.1448241 -1.1422893 -1.1238604 -1.1141087 -0.3595844 -0.3234701 -0.0490099 -0.0163760 -0.0052580 0.0082370 0.0275307 0.0690620 0.1063879 0.1290642 0.2060900 0.2070969 0.2183319 0.2520511 0.2809535 0.3096975 0.3344580 0.3512052 0.3593425 0.3707975 0.4540585 0.4644894 0.5010533 0.5227558 0.7087062 0.7229272 0.7630828 0.7699520 0.8204755 0.8239752 0.8275713 0.8426402 0.8426928 0.8643817 0.9018556 0.9422072 1.0128204 1.0146202 1.0630568 1.0721619 1.1036431 1.1099722 1.2049340 1.2121311 1.2501589 1.3011564 1.3554277 1.3869132 1.4656692 1.4773382 1.5602620 1.6218291 1.6324991 1.6699987 1.6865493 1.6938305 1.7407762 1.7644718 1.7883137 1.8398198 1.8734433 1.8754976 1.8860176 1.9401576 1.9728988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1376.617 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1270.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 543.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 862.954 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.35714 0.08333 555 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907355 -3.4885544 -3.4863458 -3.4841912 -3.4807805 -3.4803009 -2.5394816 -2.5385536 -2.1097718 -2.1096949 -2.1091116 -2.1090922 -2.1087485 -2.1087308 -2.1085901 -2.1085630 -2.1071028 -2.1070819 -1.3741263 -1.3565471 -1.1478397 -1.1451258 -1.1448216 -1.1422880 -1.1238617 -1.1141088 -0.3595681 -0.3234774 -0.0491166 -0.0163885 -0.0051864 0.0082164 0.0275346 0.0690540 0.1065149 0.1290902 0.2052908 0.2079052 0.2182231 0.2519548 0.2809446 0.3097483 0.3344791 0.3512337 0.3593384 0.3707757 0.4538743 0.4644367 0.5010847 0.5232220 0.7083853 0.7246312 0.7637214 0.7711102 0.8181438 0.8240548 0.8273537 0.8415413 0.8441901 0.8649866 0.9013223 0.9409149 0.9855680 1.0356506 1.0605170 1.0809916 1.1027961 1.1102970 1.2049094 1.2147859 1.2513926 1.3017918 1.3549260 1.3931851 1.4610669 1.4776431 1.5544198 1.6141298 1.6295253 1.6681173 1.6875458 1.7060957 1.7399732 1.7602826 1.7890394 1.8450045 1.8721705 1.8761805 1.8811367 1.9445266 1.9584874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 527.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 872.890 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.35714 0.16667 556 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907356 -3.4885552 -3.4863462 -3.4841912 -3.4807814 -3.4803011 -2.5394820 -2.5385536 -2.1097732 -2.1097056 -2.1091148 -2.1090997 -2.1087564 -2.1087334 -2.1085952 -2.1085822 -2.1071210 -2.1070992 -1.3741276 -1.3565476 -1.1478458 -1.1451264 -1.1448243 -1.1422954 -1.1238605 -1.1141126 -0.3595231 -0.3234973 -0.0494109 -0.0164279 -0.0049961 0.0081543 0.0275403 0.0690378 0.1068690 0.1291586 0.2042352 0.2089657 0.2179306 0.2516864 0.2809165 0.3098788 0.3345272 0.3513064 0.3593273 0.3707183 0.4533679 0.4642917 0.5011501 0.5244752 0.7080986 0.7290823 0.7652053 0.7743396 0.8125905 0.8225048 0.8271780 0.8415569 0.8454483 0.8665709 0.8998572 0.9350950 0.9621676 1.0352569 1.0632087 1.0984686 1.1069973 1.1126628 1.1992175 1.2249536 1.2553701 1.3044152 1.3560782 1.4078416 1.4503574 1.4767941 1.5372894 1.5960399 1.6248754 1.6671565 1.6908586 1.7265074 1.7378936 1.7552466 1.7905617 1.8384446 1.8652866 1.8736942 1.8981660 1.9296917 1.9589096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1131.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1358.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 565.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.35714 0.25000 557 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907357 -3.4885554 -3.4863467 -3.4841913 -3.4807811 -3.4803017 -2.5394823 -2.5385538 -2.1097740 -2.1097120 -2.1091153 -2.1090968 -2.1087531 -2.1087437 -2.1086149 -2.1085803 -2.1071167 -2.1071038 -1.3741278 -1.3565491 -1.1478542 -1.1451224 -1.1448197 -1.1422969 -1.1238609 -1.1141167 -0.3594613 -0.3235246 -0.0498048 -0.0164846 -0.0047274 0.0080670 0.0275474 0.0690154 0.1073627 0.1292439 0.2033255 0.2098657 0.2175477 0.2513276 0.2808797 0.3100635 0.3346001 0.3514053 0.3593098 0.3706432 0.4526975 0.4640960 0.5012224 0.5261694 0.7087957 0.7354270 0.7667358 0.7789512 0.8050406 0.8190584 0.8274581 0.8429668 0.8463965 0.8687300 0.8976906 0.9206724 0.9503363 1.0258995 1.0654640 1.0996567 1.1096797 1.1426686 1.1911714 1.2338684 1.2617281 1.3097767 1.3615412 1.4243836 1.4391054 1.4737533 1.5138690 1.5722954 1.6193787 1.6714761 1.6955104 1.7355533 1.7390509 1.7584874 1.7851772 1.8192842 1.8709137 1.8739174 1.9071552 1.9206748 1.9733982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1191.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1358.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 555.543 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.35714 0.33333 558 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907358 -3.4885557 -3.4863470 -3.4841906 -3.4807816 -3.4803020 -2.5394822 -2.5385536 -2.1097726 -2.1097115 -2.1091031 -2.1090964 -2.1087481 -2.1087310 -2.1086264 -2.1085740 -2.1071213 -2.1071133 -1.3741256 -1.3565483 -1.1478634 -1.1451166 -1.1448125 -1.1423031 -1.1238586 -1.1141158 -0.3593998 -0.3235522 -0.0501928 -0.0165493 -0.0044566 0.0079758 0.0275562 0.0689951 0.1078721 0.1293197 0.2026452 0.2105030 0.2171970 0.2509724 0.2808447 0.3102493 0.3346720 0.3514990 0.3592965 0.3705792 0.4520578 0.4638989 0.5012752 0.5278383 0.7106039 0.7427848 0.7674520 0.7831912 0.7974977 0.8147805 0.8279986 0.8451160 0.8475940 0.8706756 0.8940982 0.9050573 0.9453739 1.0174923 1.0660397 1.1007764 1.1093405 1.1720369 1.1900430 1.2383291 1.2665711 1.3125922 1.3738817 1.4276788 1.4439487 1.4659554 1.4936693 1.5437251 1.6156477 1.6811660 1.7004687 1.7282121 1.7416079 1.7661051 1.7761187 1.8040818 1.8733631 1.8809004 1.9029362 1.9264874 1.9875763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1257.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1358.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 558.972 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.35714 0.41667 559 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907359 -3.4885558 -3.4863468 -3.4841906 -3.4807819 -3.4803015 -2.5394821 -2.5385534 -2.1097701 -2.1097115 -2.1091039 -2.1090974 -2.1087394 -2.1087286 -2.1086248 -2.1085803 -2.1071162 -2.1071091 -1.3741248 -1.3565479 -1.1478674 -1.1451131 -1.1448096 -1.1423019 -1.1238586 -1.1141160 -0.3593546 -0.3235724 -0.0504724 -0.0165991 -0.0042560 0.0079070 0.0275632 0.0689792 0.1082537 0.1293672 0.2022294 0.2108560 0.2169700 0.2507164 0.2808187 0.3103844 0.3347281 0.3515667 0.3592888 0.3705254 0.4516047 0.4637586 0.5012960 0.5290457 0.7127715 0.7498059 0.7668318 0.7830603 0.7948558 0.8107412 0.8285890 0.8459950 0.8509435 0.8709282 0.8866106 0.8985454 0.9425026 1.0122286 1.0659555 1.1024208 1.1086380 1.1724391 1.2176656 1.2403703 1.2665622 1.3051659 1.3945819 1.4293582 1.4464798 1.4555300 1.4860911 1.5165402 1.6146497 1.6913307 1.7059796 1.7152814 1.7450155 1.7630464 1.7697394 1.7995934 1.8755102 1.8815627 1.9117068 1.9232897 1.9966054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 885.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 575.673 Mflops Seclr4(Backtransform (CPU)) : 0.020 879.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.35714 0.50000 560 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907365 -3.4885559 -3.4863471 -3.4841920 -3.4807818 -3.4803016 -2.5394826 -2.5385538 -2.1097833 -2.1097147 -2.1091128 -2.1091101 -2.1087568 -2.1087239 -2.1086294 -2.1085805 -2.1071176 -2.1071140 -1.3741235 -1.3565510 -1.1478735 -1.1451160 -1.1448056 -1.1423025 -1.1238664 -1.1141187 -0.3593382 -0.3235801 -0.0505753 -0.0166181 -0.0041821 0.0078794 0.0275637 0.0689684 0.1083939 0.1293827 0.2020893 0.2109631 0.2168937 0.2506213 0.2808053 0.3104346 0.3347472 0.3515850 0.3592777 0.3705026 0.4514396 0.4637054 0.5012964 0.5294813 0.7137883 0.7532739 0.7659335 0.7811051 0.7956842 0.8087848 0.8288242 0.8460452 0.8534967 0.8696123 0.8830313 0.8974297 0.9414456 1.0104438 1.0658661 1.1033253 1.1081398 1.1706198 1.2355258 1.2423795 1.2618067 1.2982746 1.4118222 1.4305111 1.4343140 1.4566909 1.4861490 1.5033862 1.6147496 1.6950742 1.7085277 1.7107459 1.7491183 1.7537911 1.7686563 1.8004335 1.8772219 1.8807600 1.9169381 1.9199588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3092.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1225.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 548.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 853.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.21429 0.39286 0.00000 561 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905826 -3.4889219 -3.4859872 -3.4843473 -3.4807225 -3.4803567 -2.5393032 -2.5385969 -2.1097350 -2.1096926 -2.1091032 -2.1090973 -2.1087448 -2.1087410 -2.1085786 -2.1085613 -2.1070932 -2.1070897 -1.3726844 -1.3593662 -1.1474710 -1.1452271 -1.1448644 -1.1426541 -1.1222118 -1.1147551 -0.3523062 -0.3243021 -0.0471922 -0.0223444 -0.0029647 0.0075517 0.0339906 0.0657398 0.1025173 0.1189433 0.2116082 0.2135484 0.2215247 0.2491955 0.2852769 0.3036176 0.3336236 0.3465441 0.3570862 0.3691354 0.4499121 0.4593156 0.5016390 0.5193553 0.7096532 0.7223311 0.7634173 0.7707450 0.8206307 0.8233452 0.8274072 0.8359126 0.8446975 0.8648402 0.9058495 0.9371925 1.0138494 1.0235423 1.0675308 1.0716145 1.1000436 1.1044044 1.2022250 1.2135624 1.2830782 1.3254601 1.3540339 1.3988174 1.4523177 1.4815763 1.5561780 1.6099321 1.6383117 1.6677772 1.6896824 1.6980547 1.7618538 1.7692566 1.7918753 1.8319980 1.8458808 1.8591900 1.8916336 1.9514317 1.9607062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1101.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1376.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 537.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 862.954 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.39286 0.08333 562 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905831 -3.4889227 -3.4859873 -3.4843476 -3.4807227 -3.4803568 -2.5393035 -2.5385974 -2.1097555 -2.1096986 -2.1091068 -2.1091020 -2.1087561 -2.1087347 -2.1085915 -2.1085685 -2.1071065 -2.1070892 -1.3726846 -1.3593678 -1.1474780 -1.1452305 -1.1448637 -1.1426555 -1.1222158 -1.1147571 -0.3522870 -0.3243111 -0.0473182 -0.0223969 -0.0028661 0.0075501 0.0339904 0.0657343 0.1026643 0.1189822 0.2112025 0.2138111 0.2215096 0.2491248 0.2852673 0.3036539 0.3336342 0.3465617 0.3570758 0.3691094 0.4497569 0.4592068 0.5017035 0.5197158 0.7097251 0.7239167 0.7638431 0.7716880 0.8176345 0.8242790 0.8272999 0.8358236 0.8453187 0.8651699 0.9052838 0.9367984 0.9897539 1.0347564 1.0658579 1.0846672 1.0989641 1.1055839 1.2038545 1.2152848 1.2839520 1.3268529 1.3531893 1.4040713 1.4487201 1.4810295 1.5512330 1.6040797 1.6324417 1.6678991 1.6909630 1.7027967 1.7603791 1.7680121 1.7927802 1.8368288 1.8472654 1.8695136 1.8813524 1.9449915 1.9553787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 521.102 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.39286 0.16667 563 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905838 -3.4889228 -3.4859881 -3.4843473 -3.4807229 -3.4803579 -2.5393041 -2.5385975 -2.1097560 -2.1097067 -2.1091088 -2.1090984 -2.1087679 -2.1087487 -2.1086026 -2.1085912 -2.1071130 -2.1071018 -1.3726857 -1.3593693 -1.1474858 -1.1452338 -1.1448628 -1.1426605 -1.1222140 -1.1147636 -0.3522341 -0.3243351 -0.0476550 -0.0225381 -0.0025947 0.0075430 0.0339920 0.0657282 0.1030705 0.1190886 0.2103989 0.2142029 0.2214938 0.2489342 0.2852481 0.3037609 0.3336648 0.3466087 0.3570540 0.3690476 0.4493419 0.4589225 0.5018810 0.5206863 0.7104855 0.7281454 0.7648826 0.7743725 0.8120562 0.8223154 0.8285127 0.8364055 0.8466380 0.8661789 0.9038470 0.9354048 0.9618488 1.0268607 1.0728057 1.0965491 1.1066168 1.1126151 1.2005271 1.2273320 1.2863133 1.3304385 1.3533906 1.4167618 1.4391906 1.4791607 1.5361198 1.5877208 1.6234240 1.6678871 1.6953734 1.7106287 1.7550859 1.7663604 1.7996072 1.8386274 1.8506570 1.8654380 1.8962683 1.9205399 1.9615874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1367.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 544.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.39286 0.25000 564 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905834 -3.4889227 -3.4859884 -3.4843477 -3.4807222 -3.4803578 -2.5393042 -2.5385971 -2.1097559 -2.1097130 -2.1091157 -2.1090936 -2.1087618 -2.1087422 -2.1086063 -2.1085700 -2.1071069 -2.1070968 -1.3726839 -1.3593705 -1.1474906 -1.1452381 -1.1448490 -1.1426588 -1.1222126 -1.1147631 -0.3521615 -0.3243678 -0.0481024 -0.0227331 -0.0022191 0.0075301 0.0339966 0.0657168 0.1036417 0.1192274 0.2095740 0.2144123 0.2215274 0.2486843 0.2852203 0.3039133 0.3337148 0.3466727 0.3570290 0.3689686 0.4487942 0.4585452 0.5021117 0.5219706 0.7125454 0.7342487 0.7660036 0.7780709 0.8048665 0.8182638 0.8300687 0.8386820 0.8479871 0.8676985 0.9018344 0.9297781 0.9405877 1.0144581 1.0771032 1.0966320 1.1070863 1.1436281 1.1959119 1.2439603 1.2895162 1.3346378 1.3584204 1.4265784 1.4321977 1.4753526 1.5142508 1.5635687 1.6168138 1.6724033 1.7023880 1.7173238 1.7446144 1.7661754 1.7995157 1.8259441 1.8588580 1.8662463 1.9066121 1.9258115 1.9723813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 905.535 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1543.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 402.460 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.21429 0.39286 0.33333 565 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905837 -3.4889229 -3.4859885 -3.4843477 -3.4807229 -3.4803582 -2.5393044 -2.5385972 -2.1097552 -2.1097145 -2.1091169 -2.1090971 -2.1087573 -2.1087466 -2.1086088 -2.1085865 -2.1071181 -2.1071119 -1.3726835 -1.3593704 -1.1474992 -1.1452406 -1.1448424 -1.1426629 -1.1222130 -1.1147656 -0.3520891 -0.3244011 -0.0485432 -0.0229312 -0.0018475 0.0075070 0.0340013 0.0657069 0.1042288 0.1193557 0.2088885 0.2144112 0.2216172 0.2484397 0.2851913 0.3040614 0.3337579 0.3467272 0.3570050 0.3688896 0.4482681 0.4581798 0.5023203 0.5232051 0.7157585 0.7412623 0.7664595 0.7812988 0.7974861 0.8134897 0.8313776 0.8426846 0.8488148 0.8690205 0.8995637 0.9132334 0.9345952 1.0043561 1.0787598 1.0980605 1.1065758 1.1635535 1.2034535 1.2570096 1.2922754 1.3359091 1.3705471 1.4178572 1.4441998 1.4665933 1.4953708 1.5350268 1.6143405 1.6829318 1.7094785 1.7229654 1.7303448 1.7631580 1.7904532 1.8056179 1.8730847 1.8764101 1.9080999 1.9453593 1.9926238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1340.780 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1340.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 412.548 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.21429 0.39286 0.41667 566 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4905837 -3.4889237 -3.4859886 -3.4843479 -3.4807236 -3.4803574 -2.5393044 -2.5385976 -2.1097592 -2.1097209 -2.1091180 -2.1090976 -2.1087562 -2.1087401 -2.1086230 -2.1085858 -2.1071123 -2.1071067 -1.3726833 -1.3593705 -1.1475046 -1.1452409 -1.1448376 -1.1426607 -1.1222159 -1.1147689 -0.3520358 -0.3244260 -0.0488612 -0.0230787 -0.0015739 0.0074870 0.0340050 0.0656978 0.1046707 0.1194428 0.2084397 0.2143210 0.2217151 0.2482631 0.2851712 0.3041707 0.3337948 0.3467692 0.3569872 0.3688318 0.4478946 0.4579199 0.5024567 0.5240831 0.7190664 0.7477996 0.7659926 0.7812925 0.7937694 0.8091983 0.8322715 0.8477391 0.8493614 0.8688289 0.8972680 0.9006257 0.9321989 0.9981864 1.0791151 1.1003346 1.1054962 1.1651776 1.2277698 1.2629298 1.2922939 1.3306660 1.3890528 1.4190121 1.4473617 1.4501286 1.4887785 1.5100384 1.6154639 1.6964303 1.7098096 1.7198271 1.7285837 1.7567797 1.7810595 1.7899162 1.8822078 1.8886509 1.9170963 1.9533116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 908.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 385.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.21429 0.39286 0.50000 567 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905835 -3.4889238 -3.4859887 -3.4843477 -3.4807232 -3.4803576 -2.5393047 -2.5385974 -2.1097583 -2.1097260 -2.1091097 -2.1090964 -2.1087552 -2.1087294 -2.1086324 -2.1085759 -2.1071184 -2.1071049 -1.3726826 -1.3593710 -1.1475082 -1.1452401 -1.1448329 -1.1426618 -1.1222152 -1.1147704 -0.3520162 -0.3244352 -0.0489757 -0.0231334 -0.0014722 0.0074772 0.0340056 0.0656959 0.1048361 0.1194729 0.2082849 0.2142723 0.2217565 0.2481999 0.2851645 0.3042134 0.3338081 0.3467849 0.3569795 0.3688145 0.4477605 0.4578290 0.5025109 0.5243937 0.7205360 0.7508768 0.7654747 0.7797316 0.7937482 0.8072677 0.8326419 0.8491998 0.8511165 0.8676025 0.8947718 0.8978724 0.9313197 0.9961667 1.0791427 1.1018732 1.1045398 1.1641960 1.2432620 1.2624775 1.2904442 1.3264230 1.4009326 1.4293944 1.4324986 1.4454990 1.4888443 1.4995243 1.6167799 1.7022630 1.7078496 1.7174685 1.7326720 1.7520050 1.7734388 1.7876316 1.8858352 1.8925938 1.9240862 1.9516640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 865 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 865 128 allocate hpanel 0.8 MB dimensions 865 128 allocate spanelus 0.8 MB dimensions 865 128 allocate slen 0.8 MB dimensions 865 128 allocate x2 0.8 MB dimensions 865 128 allocate legendre 11.0 MB dimensions 865 13 128 allocate al,bl (row) 0.3 MB dimensions 865 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 865 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.650 331.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1470.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 539.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 851.106 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.42857 0.00000 568 MATRIX SIZE 865 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903904 -3.4892715 -3.4856468 -3.4845421 -3.4806623 -3.4804151 -2.5391373 -2.5386618 -2.1097277 -2.1096902 -2.1091084 -2.1090945 -2.1087607 -2.1087422 -2.1085822 -2.1085627 -2.1070846 -2.1070845 -1.3710128 -1.3620730 -1.1470731 -1.1455173 -1.1446467 -1.1430617 -1.1206472 -1.1156045 -0.3454016 -0.3262595 -0.0446494 -0.0278923 -0.0008051 0.0064253 0.0402678 0.0617194 0.1001722 0.1108353 0.2158202 0.2172299 0.2268416 0.2462202 0.2887076 0.2987547 0.3335464 0.3422791 0.3563443 0.3665714 0.4474392 0.4541395 0.5035050 0.5158848 0.7115736 0.7210209 0.7649581 0.7704938 0.8213624 0.8219070 0.8252619 0.8314449 0.8483877 0.8638436 0.9103842 0.9318352 1.0161951 1.0284983 1.0655478 1.0762109 1.0975161 1.1003743 1.2004350 1.2121145 1.3064663 1.3327559 1.3659934 1.4266336 1.4354609 1.4976442 1.5564229 1.5956406 1.6409257 1.6593671 1.6748664 1.6978102 1.7592540 1.7691287 1.7795859 1.8190598 1.8558832 1.8612752 1.8991152 1.9496970 1.9850899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1562.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1261.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 546.862 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.42857 0.08333 569 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903910 -3.4892715 -3.4856468 -3.4845418 -3.4806623 -3.4804159 -2.5391378 -2.5386621 -2.1097372 -2.1096932 -2.1091040 -2.1090873 -2.1087673 -2.1087541 -2.1085869 -2.1085698 -2.1070953 -2.1070869 -1.3710129 -1.3620751 -1.1470773 -1.1455179 -1.1446463 -1.1430642 -1.1206491 -1.1156067 -0.3453830 -0.3262654 -0.0447863 -0.0279796 -0.0006928 0.0064522 0.0402670 0.0617188 0.1003224 0.1108982 0.2155664 0.2172139 0.2269087 0.2461806 0.2887044 0.2987851 0.3335520 0.3422922 0.3563319 0.3665488 0.4472961 0.4540024 0.5036007 0.5161659 0.7120356 0.7224756 0.7652268 0.7712832 0.8172743 0.8237588 0.8253061 0.8323292 0.8486036 0.8639794 0.9098369 0.9315721 0.9959025 1.0292046 1.0711624 1.0880960 1.0963576 1.1020983 1.2024933 1.2139591 1.3071732 1.3343603 1.3660946 1.4286322 1.4340374 1.4969234 1.5522191 1.5913863 1.6332590 1.6632965 1.6710226 1.6975030 1.7560760 1.7714318 1.7841770 1.8259008 1.8610355 1.8662643 1.8902738 1.9366180 1.9864460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1155.268 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1371.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 535.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 860.974 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.42857 0.16667 570 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903907 -3.4892715 -3.4856472 -3.4845417 -3.4806621 -3.4804163 -2.5391379 -2.5386618 -2.1097350 -2.1096982 -2.1091051 -2.1090903 -2.1087562 -2.1087534 -2.1086009 -2.1085817 -2.1071021 -2.1070901 -1.3710118 -1.3620749 -1.1470821 -1.1455210 -1.1446412 -1.1430654 -1.1206477 -1.1156099 -0.3453318 -0.3262807 -0.0451534 -0.0282171 -0.0003857 0.0065242 0.0402677 0.0617164 0.1007408 0.1110703 0.2149657 0.2170848 0.2270925 0.2460792 0.2886963 0.2988658 0.3335763 0.3423285 0.3562984 0.3664905 0.4469172 0.4536287 0.5038627 0.5169070 0.7137456 0.7264921 0.7659026 0.7733895 0.8118133 0.8203061 0.8286754 0.8343628 0.8492901 0.8644355 0.9082896 0.9307277 0.9686647 1.0157558 1.0813752 1.0951247 1.1044937 1.1133071 1.2029935 1.2254131 1.3090552 1.3388810 1.3669753 1.4237246 1.4398575 1.4948241 1.5388653 1.5779315 1.6207646 1.6644153 1.6696476 1.6997288 1.7491912 1.7677574 1.8037006 1.8310250 1.8639769 1.8735127 1.8922308 1.9173843 1.9886343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 841.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1562.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 540.111 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.42857 0.25000 571 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903906 -3.4892713 -3.4856474 -3.4845414 -3.4806617 -3.4804156 -2.5391377 -2.5386618 -2.1097363 -2.1097006 -2.1090923 -2.1090877 -2.1087567 -2.1087436 -2.1086016 -2.1085795 -2.1070949 -2.1070768 -1.3710112 -1.3620750 -1.1470869 -1.1455197 -1.1446301 -1.1430612 -1.1206489 -1.1156111 -0.3452615 -0.3263015 -0.0456434 -0.0285383 0.0000317 0.0066160 0.0402686 0.0617150 0.1013279 0.1112993 0.2142454 0.2167981 0.2273454 0.2459488 0.2886869 0.2989800 0.3336124 0.3423770 0.3562587 0.3664113 0.4464121 0.4531359 0.5042089 0.5178719 0.7169874 0.7323580 0.7666832 0.7761695 0.8051235 0.8156176 0.8319727 0.8374072 0.8502907 0.8652019 0.9059303 0.9289762 0.9441962 1.0009541 1.0864888 1.0954040 1.1060884 1.1384557 1.2052849 1.2442240 1.3115412 1.3452431 1.3700611 1.4129743 1.4503341 1.4908523 1.5186472 1.5552860 1.6122315 1.6639478 1.6767469 1.7033799 1.7416717 1.7653206 1.8030674 1.8247206 1.8704186 1.8756543 1.9135383 1.9240536 1.9924161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 521.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.42857 0.33333 572 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903910 -3.4892716 -3.4856481 -3.4845417 -3.4806624 -3.4804170 -2.5391383 -2.5386621 -2.1097380 -2.1097066 -2.1091000 -2.1090878 -2.1087692 -2.1087545 -2.1086107 -2.1085875 -2.1071131 -2.1071003 -1.3710118 -1.3620760 -1.1470968 -1.1455238 -1.1446267 -1.1430654 -1.1206514 -1.1156166 -0.3451921 -0.3263231 -0.0461239 -0.0288606 0.0004420 0.0066916 0.0402684 0.0617121 0.1019281 0.1115206 0.2135853 0.2164367 0.2275934 0.2458235 0.2886740 0.2990889 0.3336386 0.3424138 0.3562171 0.3663331 0.4459224 0.4526618 0.5045260 0.5187857 0.7213837 0.7391072 0.7669660 0.7784513 0.7981335 0.8102957 0.8346407 0.8418286 0.8511623 0.8658943 0.9029675 0.9214420 0.9297603 0.9894740 1.0877773 1.0974621 1.1064977 1.1519549 1.2185153 1.2629238 1.3137034 1.3501439 1.3771312 1.4028947 1.4585588 1.4808288 1.5018712 1.5282523 1.6100210 1.6688530 1.6855922 1.7053415 1.7364390 1.7582398 1.7895582 1.8021001 1.8871866 1.8957815 1.9205473 1.9528504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1425.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 547.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.42857 0.41667 573 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4903906 -3.4892718 -3.4856483 -3.4845420 -3.4806623 -3.4804159 -2.5391382 -2.5386621 -2.1097422 -2.1097129 -2.1090982 -2.1090908 -2.1087557 -2.1087463 -2.1086082 -2.1085832 -2.1070925 -2.1070909 -1.3710108 -1.3620756 -1.1471003 -1.1455255 -1.1446183 -1.1430611 -1.1206528 -1.1156174 -0.3451401 -0.3263391 -0.0464687 -0.0290956 0.0007440 0.0067443 0.0402688 0.0617090 0.1023810 0.1116778 0.2131297 0.2161418 0.2277762 0.2457357 0.2886675 0.2991752 0.3336692 0.3424477 0.3561893 0.3662750 0.4455771 0.4523257 0.5047506 0.5194249 0.7256792 0.7452929 0.7668013 0.7786068 0.7936618 0.8055811 0.8364016 0.8471938 0.8517596 0.8657210 0.9000831 0.9092058 0.9271275 0.9826299 1.0877402 1.0997496 1.1063580 1.1545773 1.2389356 1.2755534 1.3143000 1.3490133 1.3861071 1.4028090 1.4586381 1.4639124 1.4961056 1.5078401 1.6120423 1.6734829 1.6965123 1.7048267 1.7347203 1.7467619 1.7735612 1.7888438 1.9001781 1.9144617 1.9321685 1.9758668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1074.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1440.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 546.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.42857 0.50000 574 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903909 -3.4892722 -3.4856482 -3.4845421 -3.4806627 -3.4804164 -2.5391386 -2.5386621 -2.1097405 -2.1097136 -2.1091042 -2.1090951 -2.1087719 -2.1087340 -2.1086323 -2.1085783 -2.1071094 -2.1071006 -1.3710108 -1.3620763 -1.1471039 -1.1455292 -1.1446180 -1.1430632 -1.1206531 -1.1156198 -0.3451213 -0.3263454 -0.0465953 -0.0291818 0.0008529 0.0067594 0.0402689 0.0617081 0.1025486 0.1117336 0.2129663 0.2160254 0.2278421 0.2457046 0.2886601 0.2992040 0.3336742 0.3424564 0.3561785 0.3662544 0.4454523 0.4522064 0.5048275 0.5196504 0.7275242 0.7480374 0.7666228 0.7775629 0.7927731 0.8034245 0.8369759 0.8501296 0.8519568 0.8648870 0.8986625 0.9047975 0.9263620 0.9804046 1.0876187 1.1007172 1.1061841 1.1544672 1.2495768 1.2795151 1.3136239 1.3463769 1.3891476 1.4098887 1.4519627 1.4564406 1.4949271 1.5017394 1.6136906 1.6747709 1.7025163 1.7046245 1.7345680 1.7424869 1.7612712 1.7879013 1.9075817 1.9147649 1.9446302 1.9853848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 977.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1465.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 502.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 839.808 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.46429 0.00000 575 MATRIX SIZE 864 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901598 -3.4895967 -3.4853280 -3.4847723 -3.4806006 -3.4804758 -2.5389876 -2.5387487 -2.1097187 -2.1096966 -2.1090924 -2.1090920 -2.1087663 -2.1087462 -2.1085821 -2.1085655 -2.1070966 -2.1070834 -1.3691080 -1.3646181 -1.1466577 -1.1458650 -1.1443171 -1.1434938 -1.1191863 -1.1166397 -0.3391337 -0.3294133 -0.0413987 -0.0329589 0.0012424 0.0049312 0.0462689 0.0570798 0.0996644 0.1049067 0.2183779 0.2188813 0.2329600 0.2427780 0.2911164 0.2952872 0.3343287 0.3387165 0.3573973 0.3633145 0.4466065 0.4500114 0.5061141 0.5124521 0.7140433 0.7190455 0.7669561 0.7697540 0.8197138 0.8218479 0.8243920 0.8286671 0.8528635 0.8612489 0.9154403 0.9263209 1.0198796 1.0280364 1.0681935 1.0765191 1.0960470 1.0976277 1.2011263 1.2084746 1.3198300 1.3317034 1.3815471 1.4152807 1.4699834 1.5180729 1.5575935 1.5744844 1.6398802 1.6400942 1.6671701 1.6861450 1.7484185 1.7636994 1.7797045 1.8075641 1.8665111 1.8759163 1.9141310 1.9410260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 865 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 865 128 allocate hpanel 0.8 MB dimensions 865 128 allocate spanelus 0.8 MB dimensions 865 128 allocate slen 0.8 MB dimensions 865 128 allocate x2 0.8 MB dimensions 865 128 allocate legendre 11.0 MB dimensions 865 13 128 allocate al,bl (row) 0.3 MB dimensions 865 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 865 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) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 898.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1470.942 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 526.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 841.753 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.46429 0.08333 576 MATRIX SIZE 865 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901599 -3.4895969 -3.4853281 -3.4847723 -3.4806003 -3.4804764 -2.5389879 -2.5387487 -2.1097221 -2.1096978 -2.1090935 -2.1090922 -2.1087598 -2.1087541 -2.1085845 -2.1085696 -2.1070896 -2.1070760 -1.3691074 -1.3646199 -1.1466619 -1.1458663 -1.1443135 -1.1434911 -1.1191867 -1.1166425 -0.3391191 -0.3294125 -0.0415386 -0.0330756 0.0013511 0.0049910 0.0462689 0.0570789 0.0998047 0.1049982 0.2181910 0.2187754 0.2330153 0.2427726 0.2911183 0.2953061 0.3343374 0.3387266 0.3573781 0.3632960 0.4464636 0.4498584 0.5062439 0.5126644 0.7148461 0.7203499 0.7671748 0.7703249 0.8170383 0.8205297 0.8263057 0.8301319 0.8529142 0.8612501 0.9148899 0.9259132 1.0035831 1.0210649 1.0774973 1.0877598 1.0956998 1.0993826 1.2033353 1.2106717 1.3204924 1.3331591 1.3817870 1.4136023 1.4719203 1.5173641 1.5544650 1.5735240 1.6284247 1.6384787 1.6663497 1.6861587 1.7456387 1.7598307 1.7926885 1.8183559 1.8683264 1.8762743 1.9072040 1.9308728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1151.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1367.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 533.524 Mflops Seclr4(Backtransform (CPU)) : 0.020 849.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.46429 0.16667 577 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901605 -3.4895968 -3.4853285 -3.4847724 -3.4805999 -3.4804769 -2.5389885 -2.5387488 -2.1097271 -2.1097092 -2.1091015 -2.1090924 -2.1087648 -2.1087566 -2.1085873 -2.1085857 -2.1070922 -2.1070765 -1.3691067 -1.3646212 -1.1466679 -1.1458716 -1.1443109 -1.1434925 -1.1191880 -1.1166463 -0.3390793 -0.3294108 -0.0419186 -0.0333892 0.0016452 0.0051496 0.0462665 0.0570778 0.1001929 0.1052500 0.2177046 0.2184587 0.2331666 0.2427576 0.2911262 0.2953587 0.3343602 0.3387549 0.3573335 0.3632394 0.4460766 0.4494469 0.5065816 0.5132335 0.7173631 0.7240253 0.7677334 0.7717995 0.8122665 0.8168552 0.8297799 0.8331393 0.8530375 0.8612973 0.9131560 0.9245201 0.9791419 1.0035122 1.0884544 1.0942522 1.1037733 1.1108147 1.2078358 1.2208232 1.3224566 1.3374060 1.3822745 1.4085575 1.4771564 1.5150255 1.5441265 1.5689604 1.6103096 1.6270867 1.6677016 1.6872806 1.7426338 1.7568255 1.8133420 1.8305423 1.8707389 1.8753047 1.9049347 1.9205413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1395.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 558.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 861.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.46429 0.25000 578 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901605 -3.4895972 -3.4853289 -3.4847723 -3.4806008 -3.4804768 -2.5389884 -2.5387491 -2.1097288 -2.1097122 -2.1090990 -2.1090907 -2.1087740 -2.1087660 -2.1086095 -2.1085995 -2.1070998 -2.1070943 -1.3691071 -1.3646213 -1.1466744 -1.1458735 -1.1443074 -1.1434921 -1.1191911 -1.1166508 -0.3390248 -0.3294086 -0.0424255 -0.0338138 0.0020388 0.0053583 0.0462651 0.0570779 0.1007352 0.1055918 0.2170690 0.2179876 0.2333664 0.2427467 0.2911375 0.2954311 0.3343842 0.3387912 0.3572746 0.3631636 0.4455616 0.4489092 0.5070260 0.5139607 0.7215546 0.7295197 0.7683941 0.7736114 0.8062732 0.8119548 0.8337661 0.8369659 0.8533294 0.8614976 0.9102466 0.9215505 0.9574127 0.9864878 1.0915420 1.0949162 1.1099786 1.1293399 1.2171872 1.2387618 1.3255335 1.3439921 1.3827365 1.4004289 1.4836116 1.5098848 1.5264762 1.5561371 1.5969031 1.6187417 1.6726587 1.6891123 1.7421177 1.7575771 1.8052342 1.8206929 1.8819703 1.8904223 1.9225820 1.9270788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1074.343 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 540.388 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.46429 0.33333 579 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901602 -3.4895974 -3.4853290 -3.4847727 -3.4806013 -3.4804773 -2.5389888 -2.5387494 -2.1097327 -2.1097176 -2.1091025 -2.1090957 -2.1087727 -2.1087607 -2.1086067 -2.1086014 -2.1071152 -2.1071110 -1.3691079 -1.3646217 -1.1466799 -1.1458789 -1.1443022 -1.1434918 -1.1191944 -1.1166537 -0.3389700 -0.3294063 -0.0429206 -0.0342331 0.0024248 0.0055535 0.0462644 0.0570774 0.1012896 0.1059320 0.2164525 0.2174914 0.2335632 0.2427396 0.2911472 0.2955070 0.3344112 0.3388247 0.3572204 0.3630868 0.4450683 0.4483897 0.5074432 0.5146457 0.7268873 0.7359957 0.7688388 0.7750366 0.7997962 0.8063402 0.8376434 0.8416171 0.8538069 0.8618418 0.9062230 0.9159344 0.9424544 0.9737910 1.0916174 1.0960900 1.1140124 1.1389735 1.2340479 1.2591789 1.3292486 1.3517255 1.3831519 1.3907776 1.4843047 1.5030944 1.5058683 1.5402409 1.5936902 1.6158964 1.6814638 1.6922104 1.7437248 1.7569486 1.7826307 1.7941283 1.9095119 1.9132523 1.9395708 1.9493768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.46429 0.41667 580 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4901601 -3.4895970 -3.4853295 -3.4847728 -3.4806006 -3.4804766 -2.5389888 -2.5387491 -2.1097339 -2.1097199 -2.1091033 -2.1090941 -2.1087663 -2.1087516 -2.1086088 -2.1085851 -2.1070939 -2.1070906 -1.3691061 -1.3646207 -1.1466816 -1.1458805 -1.1442952 -1.1434857 -1.1191937 -1.1166540 -0.3389294 -0.3294047 -0.0432773 -0.0345337 0.0027061 0.0056916 0.0462631 0.0570768 0.1017038 0.1061796 0.2160091 0.2171184 0.2337071 0.2427392 0.2911599 0.2955651 0.3344398 0.3388549 0.3571796 0.3630355 0.4447163 0.4480213 0.5077354 0.5151260 0.7319357 0.7418918 0.7689328 0.7752859 0.7948642 0.8013350 0.8404024 0.8464275 0.8543553 0.8619485 0.9021576 0.9090572 0.9354400 0.9664330 1.0914023 1.0968429 1.1159870 1.1418840 1.2523176 1.2755277 1.3327604 1.3567614 1.3811112 1.3868760 1.4731275 1.4853910 1.5045394 1.5318497 1.5954160 1.6150455 1.6930440 1.6981706 1.7434776 1.7474328 1.7641861 1.7771529 1.9266870 1.9449980 1.9477535 1.9744928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 540.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 871.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.46429 0.50000 581 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4901603 -3.4895967 -3.4853301 -3.4847731 -3.4806009 -3.4804774 -2.5389891 -2.5387494 -2.1097359 -2.1097208 -2.1091024 -2.1090987 -2.1087692 -2.1087641 -2.1086004 -2.1085985 -2.1071066 -2.1071044 -1.3691065 -1.3646214 -1.1466861 -1.1458828 -1.1442962 -1.1434874 -1.1191956 -1.1166563 -0.3389148 -0.3294041 -0.0434066 -0.0346433 0.0028076 0.0057381 0.0462612 0.0570760 0.1018570 0.1062693 0.2158465 0.2169775 0.2337586 0.2427387 0.2911620 0.2955844 0.3344423 0.3388591 0.3571650 0.3630135 0.4445867 0.4478873 0.5078337 0.5152906 0.7341160 0.7444214 0.7689229 0.7748110 0.7932433 0.7990530 0.8413634 0.8486523 0.8547789 0.8616975 0.9002366 0.9059237 0.9335896 0.9640759 1.0913089 1.0970811 1.1165493 1.1423006 1.2606061 1.2817670 1.3344262 1.3566873 1.3796332 1.3881899 1.4671229 1.4756956 1.5061622 1.5294854 1.5968731 1.6146399 1.7007240 1.7024012 1.7360354 1.7459244 1.7523532 1.7759393 1.9356167 1.9474466 1.9635145 1.9878231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 984.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1510.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 500.549 Mflops Seclr4(Backtransform (CPU)) : 0.040 421.850 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.00000 582 MATRIX SIZE 866 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4898940 -3.4898940 -3.4850355 -3.4850355 -3.4805385 -3.4805385 -2.5388576 -2.5388576 -2.1097052 -2.1097052 -2.1090946 -2.1090946 -2.1087616 -2.1087616 -2.1085801 -2.1085801 -2.1070952 -2.1070952 -1.3669723 -1.3669723 -1.1462517 -1.1462517 -1.1439214 -1.1439214 -1.1178433 -1.1178433 -0.3337417 -0.3337417 -0.0374827 -0.0374827 0.0031713 0.0031713 0.0519010 0.0519010 0.1011993 0.1011993 0.2193024 0.2193024 0.2384157 0.2384157 0.2929928 0.2929928 0.3360432 0.3360432 0.3599674 0.3599674 0.4474524 0.4474524 0.5091540 0.5091540 0.7166266 0.7166266 0.7686084 0.7686084 0.8198983 0.8198983 0.8264060 0.8264060 0.8573859 0.8573859 0.9208088 0.9208088 1.0242579 1.0242579 1.0730817 1.0730817 1.0961122 1.0961122 1.2042156 1.2042156 1.3274767 1.3274767 1.3976258 1.3976258 1.5116244 1.5116244 1.5578314 1.5578314 1.6354071 1.6354071 1.6708488 1.6708488 1.7523120 1.7523120 1.7934663 1.7934663 1.8757627 1.8757627 1.9304226 1.9304226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4299.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1216.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 547.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 559.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.21429 0.50000 0.08333 583 MATRIX SIZE 864 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898943 -3.4898943 -3.4850356 -3.4850356 -3.4805379 -3.4805379 -2.5388577 -2.5388577 -2.1097135 -2.1097135 -2.1090938 -2.1090938 -2.1087566 -2.1087566 -2.1085758 -2.1085758 -2.1070791 -2.1070791 -1.3669718 -1.3669718 -1.1462538 -1.1462538 -1.1439185 -1.1439185 -1.1178436 -1.1178436 -0.3337338 -0.3337338 -0.0376176 -0.0376176 0.0032616 0.0032616 0.0519003 0.0519003 0.1013193 0.1013193 0.2191552 0.2191552 0.2384415 0.2384415 0.2930058 0.2930058 0.3360559 0.3360559 0.3599515 0.3599515 0.4473022 0.4473022 0.5093213 0.5093213 0.7177294 0.7177294 0.7689445 0.7689445 0.8180173 0.8180173 0.8281103 0.8281103 0.8573606 0.8573606 0.9202661 0.9202661 1.0121938 1.0121938 1.0835486 1.0835486 1.0971106 1.0971106 1.2065310 1.2065310 1.3285117 1.3285117 1.3970360 1.3970360 1.5122472 1.5122472 1.5568145 1.5568145 1.6265608 1.6265608 1.6715718 1.6715718 1.7491245 1.7491245 1.8060126 1.8060126 1.8752693 1.8752693 1.9230051 1.9230051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 525.751 Mflops Seclr4(Backtransform (CPU)) : 0.020 851.512 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.16667 584 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898948 -3.4898948 -3.4850356 -3.4850356 -3.4805386 -3.4805386 -2.5388581 -2.5388581 -2.1097152 -2.1097152 -2.1090953 -2.1090953 -2.1087672 -2.1087672 -2.1085851 -2.1085851 -2.1070888 -2.1070888 -1.3669724 -1.3669724 -1.1462579 -1.1462579 -1.1439182 -1.1439182 -1.1178468 -1.1178468 -0.3337119 -0.3337119 -0.0379801 -0.0379801 0.0035002 0.0035002 0.0518991 0.0518991 0.1016472 0.1016472 0.2187479 0.2187479 0.2385124 0.2385124 0.2930319 0.2930319 0.3360770 0.3360770 0.3599014 0.3599014 0.4468945 0.4468945 0.5097549 0.5097549 0.7208884 0.7208884 0.7698259 0.7698259 0.8139514 0.8139514 0.8314761 0.8314761 0.8572938 0.8572938 0.9185591 0.9185591 0.9910707 0.9910707 1.0926134 1.0926134 1.1064371 1.1064371 1.2143828 1.2143828 1.3315628 1.3315628 1.3950374 1.3950374 1.5130730 1.5130730 1.5538729 1.5538729 1.6063541 1.6063541 1.6733475 1.6733475 1.7469958 1.7469958 1.8240565 1.8240565 1.8727896 1.8727896 1.9185213 1.9185213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.25000 585 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898947 -3.4898947 -3.4850362 -3.4850362 -3.4805387 -3.4805387 -2.5388583 -2.5388583 -2.1097211 -2.1097211 -2.1091043 -2.1091043 -2.1087708 -2.1087708 -2.1086080 -2.1086080 -2.1070985 -2.1070985 -1.3669733 -1.3669733 -1.1462652 -1.1462652 -1.1439174 -1.1439174 -1.1178505 -1.1178505 -0.3336818 -0.3336818 -0.0384668 -0.0384668 0.0038186 0.0038186 0.0518975 0.0518975 0.1021023 0.1021023 0.2181852 0.2181852 0.2386123 0.2386123 0.2930714 0.2930714 0.3361063 0.3361063 0.3598273 0.3598273 0.4463564 0.4463564 0.5103228 0.5103228 0.7258481 0.7258481 0.7708630 0.7708630 0.8086079 0.8086079 0.8356461 0.8356461 0.8573140 0.8573140 0.9153038 0.9153038 0.9717994 0.9717994 1.0936285 1.0936285 1.1190124 1.1190124 1.2290845 1.2290845 1.3364881 1.3364881 1.3912305 1.3912305 1.5098173 1.5098173 1.5500529 1.5500529 1.5867142 1.5867142 1.6768074 1.6768074 1.7485060 1.7485060 1.8128264 1.8128264 1.8900911 1.8900911 1.9292581 1.9292581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 540.388 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.33333 586 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898944 -3.4898944 -3.4850365 -3.4850365 -3.4805389 -3.4805389 -2.5388584 -2.5388584 -2.1097247 -2.1097247 -2.1091023 -2.1091023 -2.1087666 -2.1087666 -2.1085995 -2.1085995 -2.1071107 -2.1071107 -1.3669732 -1.3669732 -1.1462684 -1.1462684 -1.1439116 -1.1439116 -1.1178531 -1.1178531 -0.3336513 -0.3336513 -0.0389430 -0.0389430 0.0041263 0.0041263 0.0518969 0.0518969 0.1025622 0.1025622 0.2176197 0.2176197 0.2387136 0.2387136 0.2931137 0.2931137 0.3361362 0.3361362 0.3597616 0.3597616 0.4458404 0.4458404 0.5108485 0.5108485 0.7318743 0.7318743 0.7716705 0.7716705 0.8026514 0.8026514 0.8401714 0.8401714 0.8575765 0.8575765 0.9104150 0.9104150 0.9579215 0.9579215 1.0938564 1.0938564 1.1259099 1.1259099 1.2484384 1.2484384 1.3429018 1.3429018 1.3856489 1.3856489 1.4971183 1.4971183 1.5492320 1.5492320 1.5749997 1.5749997 1.6833968 1.6833968 1.7513213 1.7513213 1.7857749 1.7857749 1.9196555 1.9196555 1.9478871 1.9478871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1011.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1451.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 536.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.41667 587 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898940 -3.4898940 -3.4850362 -3.4850362 -3.4805382 -3.4805382 -2.5388582 -2.5388582 -2.1097260 -2.1097260 -2.1090931 -2.1090931 -2.1087551 -2.1087551 -2.1085922 -2.1085922 -2.1070914 -2.1070914 -1.3669715 -1.3669715 -1.1462682 -1.1462682 -1.1439044 -1.1439044 -1.1178534 -1.1178534 -0.3336291 -0.3336291 -0.0392851 -0.0392851 0.0043481 0.0043481 0.0518970 0.0518970 0.1029026 0.1029026 0.2172041 0.2172041 0.2387906 0.2387906 0.2931493 0.2931493 0.3361662 0.3361662 0.3597141 0.3597141 0.4454764 0.4454764 0.5112198 0.5112198 0.7374376 0.7374376 0.7719010 0.7719010 0.7975678 0.7975678 0.8439954 0.8439954 0.8580025 0.8580025 0.9052152 0.9052152 0.9503165 0.9503165 1.0939551 1.0939551 1.1286254 1.1286254 1.2658227 1.2658227 1.3499020 1.3499020 1.3791366 1.3791366 1.4811597 1.4811597 1.5516003 1.5516003 1.5695087 1.5695087 1.6936432 1.6936432 1.7479197 1.7479197 1.7659888 1.7659888 1.9451473 1.9451473 1.9680075 1.9680075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 863.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.50000 0.50000 588 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4898939 -3.4898939 -3.4850363 -3.4850363 -3.4805387 -3.4805387 -2.5388584 -2.5388584 -2.1097265 -2.1097265 -2.1090916 -2.1090916 -2.1087561 -2.1087561 -2.1085992 -2.1085992 -2.1071045 -2.1071045 -1.3669716 -1.3669716 -1.1462708 -1.1462708 -1.1439053 -1.1439053 -1.1178555 -1.1178555 -0.3336211 -0.3336211 -0.0394098 -0.0394098 0.0044260 0.0044260 0.0518963 0.0518963 0.1030278 0.1030278 0.2170490 0.2170490 0.2388190 0.2388190 0.2931584 0.2931584 0.3361712 0.3361712 0.3596962 0.3596962 0.4453446 0.4453446 0.5113474 0.5113474 0.7398185 0.7398185 0.7718342 0.7718342 0.7954361 0.7954361 0.8454635 0.8454635 0.8582734 0.8582734 0.9028321 0.9028321 0.9480060 0.9480060 1.0939892 1.0939892 1.1292521 1.1292521 1.2729781 1.2729781 1.3538176 1.3538176 1.3753367 1.3753367 1.4740168 1.4740168 1.5531113 1.5531113 1.5676915 1.5676915 1.7011314 1.7011314 1.7386833 1.7386833 1.7631120 1.7631120 1.9559875 1.9559875 1.9806171 1.9806171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.25000 0.00000 589 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910027 -3.4877912 -3.4870901 -3.4839122 -3.4808975 -3.4801903 -2.5398727 -2.5385039 -2.1098370 -2.1097292 -2.1091102 -2.1091064 -2.1087288 -2.1087134 -2.1085872 -2.1085739 -2.1071300 -2.1070844 -1.3766606 -1.3504129 -1.1485968 -1.1448935 -1.1445844 -1.1416738 -1.1273702 -1.1131961 -0.3749832 -0.3241053 -0.0517935 -0.0100731 -0.0034045 0.0084682 0.0144673 0.0751675 0.1174811 0.1587816 0.1892036 0.1909540 0.2144924 0.2587353 0.2701065 0.3303560 0.3314260 0.3605960 0.3672164 0.3723006 0.4671501 0.4703302 0.5033703 0.5272392 0.7118585 0.7214991 0.7622924 0.7681817 0.8222972 0.8230033 0.8351298 0.8353059 0.8496740 0.8762908 0.8878253 0.9739481 0.9872420 0.9940801 1.0304573 1.0791147 1.1414758 1.1418168 1.1418691 1.2091851 1.2103421 1.2229763 1.3789059 1.4049697 1.4715309 1.5332215 1.5800316 1.5831759 1.6212042 1.6315338 1.6404912 1.6861607 1.7258981 1.7511012 1.7678073 1.8188536 1.8635663 1.8808913 1.9546015 1.9773618 1.9888797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1650.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1216.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 416.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.918 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.25000 0.25000 0.08333 590 MATRIX SIZE 885 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910026 -3.4877908 -3.4870905 -3.4839123 -3.4808986 -3.4801908 -2.5398728 -2.5385039 -2.1098373 -2.1097281 -2.1091107 -2.1091064 -2.1087364 -2.1087150 -2.1085972 -2.1085887 -2.1071359 -2.1071242 -1.3766611 -1.3504134 -1.1485999 -1.1448943 -1.1445844 -1.1416796 -1.1273701 -1.1131994 -0.3749814 -0.3240933 -0.0518680 -0.0101268 -0.0033427 0.0084353 0.0144737 0.0751508 0.1175496 0.1589968 0.1874690 0.1926593 0.2143430 0.2585806 0.2700970 0.3304301 0.3314674 0.3606812 0.3672148 0.3722944 0.4666681 0.4704831 0.5031932 0.5280129 0.7102778 0.7240350 0.7635851 0.7692112 0.8199848 0.8229165 0.8331065 0.8354578 0.8511257 0.8768725 0.8872557 0.9540653 0.9879174 1.0051774 1.0367294 1.0810188 1.1411310 1.1413263 1.1420446 1.1982093 1.2078571 1.2398277 1.3801051 1.4090525 1.4676262 1.5322897 1.5657713 1.5908251 1.6155475 1.6339155 1.6429416 1.6844602 1.7286827 1.7609645 1.7620654 1.8223405 1.8535576 1.8635974 1.9547172 1.9868802 1.9989914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 389.970 Mflops Seclr4(Backtransform (CPU)) : 0.020 861.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.25000 0.25000 0.16667 591 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910024 -3.4877900 -3.4870907 -3.4839115 -3.4808979 -3.4801907 -2.5398727 -2.5385029 -2.1098204 -2.1097226 -2.1091077 -2.1091039 -2.1087239 -2.1086988 -2.1086007 -2.1085714 -2.1071297 -2.1071185 -1.3766612 -1.3504118 -1.1485997 -1.1448855 -1.1445823 -1.1416817 -1.1273615 -1.1131953 -0.3749761 -0.3240603 -0.0520684 -0.0102585 -0.0031768 0.0083472 0.0144890 0.0751099 0.1177388 0.1595929 0.1852159 0.1948461 0.2139425 0.2581586 0.2700695 0.3306359 0.3315820 0.3609283 0.3672159 0.3722997 0.4655133 0.4707798 0.5027250 0.5301549 0.7075373 0.7300096 0.7673834 0.7718568 0.8139019 0.8229345 0.8283799 0.8356683 0.8542741 0.8785312 0.8857520 0.9275761 0.9898002 1.0070753 1.0472522 1.0945368 1.1403264 1.1403938 1.1423451 1.1888105 1.2014048 1.2645932 1.3840057 1.4201791 1.4575982 1.5298993 1.5438752 1.5947673 1.6031779 1.6399341 1.6469132 1.6826382 1.7367346 1.7477697 1.7875064 1.8207009 1.8335831 1.8364435 1.9404590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1211.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1409.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 383.782 Mflops Seclr4(Backtransform (CPU)) : 0.020 869.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.25000 0.25000 0.25000 592 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910031 -3.4877905 -3.4870907 -3.4839115 -3.4808988 -3.4801913 -2.5398729 -2.5385031 -2.1098207 -2.1097236 -2.1091169 -2.1091037 -2.1087149 -2.1087124 -2.1086188 -2.1085857 -2.1071461 -2.1071131 -1.3766614 -1.3504111 -1.1486106 -1.1448767 -1.1445848 -1.1416930 -1.1273604 -1.1131944 -0.3749696 -0.3240164 -0.0523450 -0.0104305 -0.0029680 0.0082268 0.0145098 0.0750494 0.1179993 0.1604202 0.1832020 0.1967593 0.2133772 0.2575837 0.2700281 0.3309074 0.3317382 0.3612579 0.3672089 0.3722993 0.4640976 0.4710118 0.5021042 0.5331120 0.7052686 0.7379416 0.7732118 0.7748803 0.8051229 0.8220810 0.8230707 0.8355513 0.8578025 0.8807183 0.8833770 0.9041120 0.9923864 1.0029116 1.0471470 1.1241092 1.1392564 1.1393457 1.1426923 1.1843743 1.1932026 1.2861468 1.3917965 1.4355655 1.4461785 1.5197313 1.5267735 1.5798762 1.6012711 1.6468198 1.6483259 1.6848492 1.7364424 1.7478047 1.7975655 1.8003901 1.8263471 1.8289497 1.9237911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1203.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 737.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 564.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.25000 0.33333 593 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910027 -3.4877905 -3.4870906 -3.4839114 -3.4808989 -3.4801904 -2.5398725 -2.5385030 -2.1098200 -2.1097227 -2.1091157 -2.1091002 -2.1087108 -2.1087007 -2.1086217 -2.1085784 -2.1071429 -2.1071054 -1.3766612 -1.3504101 -1.1486184 -1.1448636 -1.1445847 -1.1416936 -1.1273575 -1.1131927 -0.3749629 -0.3239722 -0.0526170 -0.0105872 -0.0027710 0.0081103 0.0145307 0.0749894 0.1182695 0.1612647 0.1816172 0.1982455 0.2127952 0.2570145 0.2699901 0.3311818 0.3319054 0.3615884 0.3672026 0.3722952 0.4627745 0.4711707 0.5015115 0.5361226 0.7039898 0.7468587 0.7771865 0.7805945 0.7956121 0.8147655 0.8236187 0.8352813 0.8612380 0.8806967 0.8818299 0.8866395 0.9950356 0.9977149 1.0431281 1.1378294 1.1381587 1.1431453 1.1593011 1.1831520 1.1855450 1.2948841 1.4060671 1.4406742 1.4517622 1.4974528 1.5234770 1.5532865 1.6035058 1.6454464 1.6514121 1.6945106 1.7301579 1.7587812 1.7742546 1.7822411 1.8175092 1.8555787 1.9134397 1.9878333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3824.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1274.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 473.172 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.25000 0.41667 594 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910018 -3.4877911 -3.4870910 -3.4839116 -3.4808985 -3.4801900 -2.5398722 -2.5385026 -2.1098090 -2.1097206 -2.1091124 -2.1090928 -2.1087106 -2.1087104 -2.1086208 -2.1085750 -2.1071291 -2.1071010 -1.3766575 -1.3504076 -1.1486252 -1.1448534 -1.1445840 -1.1416964 -1.1273510 -1.1131921 -0.3749584 -0.3239401 -0.0528154 -0.0106938 -0.0026342 0.0080255 0.0145451 0.0749418 0.1184712 0.1618938 0.1806015 0.1991890 0.2123533 0.2566001 0.2699594 0.3313838 0.3320247 0.3618290 0.3671953 0.3722888 0.4618378 0.4712613 0.5010967 0.5383517 0.7035881 0.7548727 0.7783165 0.7876057 0.7889179 0.8066831 0.8243596 0.8349843 0.8640687 0.8720944 0.8782258 0.8856828 0.9937047 0.9969907 1.0397909 1.1371574 1.1372857 1.1436138 1.1802107 1.1819663 1.1921509 1.2875545 1.4221618 1.4494397 1.4647696 1.4805861 1.5205011 1.5219723 1.6053439 1.6414214 1.6527804 1.7100299 1.7268592 1.7508736 1.7675747 1.7763166 1.8023748 1.8746478 1.9190489 1.9704388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 527.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.25000 0.50000 595 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910021 -3.4877900 -3.4870910 -3.4839108 -3.4808974 -3.4801909 -2.5398718 -2.5385024 -2.1098082 -2.1097091 -2.1091054 -2.1090860 -2.1087099 -2.1086970 -2.1086096 -2.1085588 -2.1071217 -2.1071072 -1.3766561 -1.3504076 -1.1486275 -1.1448453 -1.1445832 -1.1416966 -1.1273490 -1.1131874 -0.3749569 -0.3239279 -0.0528874 -0.0107303 -0.0025811 0.0079944 0.0145513 0.0749261 0.1185444 0.1621277 0.1802515 0.1995109 0.2121896 0.2564501 0.2699555 0.3314628 0.3320631 0.3619205 0.3671978 0.3723002 0.4615055 0.4712883 0.5009481 0.5391808 0.7035615 0.7585277 0.7788785 0.7837978 0.7962021 0.7995820 0.8247976 0.8348808 0.8654002 0.8676517 0.8769892 0.8863298 0.9922139 0.9977917 1.0385622 1.1367595 1.1370983 1.1438354 1.1782985 1.1824885 1.2071921 1.2794055 1.4279447 1.4633749 1.4699676 1.4762999 1.4994276 1.5190993 1.6060750 1.6396539 1.6528706 1.7251936 1.7262371 1.7327887 1.7704653 1.7800860 1.7917858 1.8782309 1.9336312 1.9554576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1481.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 452.054 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.28571 0.00000 596 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910246 -3.4881904 -3.4867011 -3.4839004 -3.4808542 -3.4802305 -2.5396977 -2.5384906 -2.1098223 -2.1097205 -2.1091150 -2.1091064 -2.1087423 -2.1087281 -2.1085900 -2.1085652 -2.1071245 -2.1070948 -1.3759705 -1.3529799 -1.1486288 -1.1450589 -1.1448669 -1.1418660 -1.1256055 -1.1131260 -0.3683426 -0.3224850 -0.0527739 -0.0103011 -0.0072324 0.0092064 0.0209759 0.0751350 0.1121310 0.1472230 0.1945262 0.1981519 0.2163240 0.2568968 0.2735638 0.3218333 0.3290247 0.3561735 0.3643895 0.3724203 0.4576575 0.4699889 0.4963064 0.5231041 0.7094392 0.7200484 0.7648062 0.7669504 0.8253891 0.8273167 0.8307380 0.8370216 0.8540307 0.8681428 0.8897043 0.9707381 0.9984475 1.0060261 1.0276104 1.0782115 1.1364167 1.1524464 1.1704262 1.2040779 1.2229906 1.2245949 1.3620158 1.4033734 1.4785487 1.5341446 1.5717885 1.6046792 1.6235553 1.6421237 1.6544294 1.6855756 1.7283480 1.7494671 1.7870676 1.8250649 1.8719131 1.8923716 1.9634353 1.9677258 1.9836915 1.9882465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 956.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1529.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 349.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.642 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.25000 0.28571 0.08333 597 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910246 -3.4881909 -3.4867014 -3.4839002 -3.4808552 -3.4802308 -2.5396977 -2.5384907 -2.1098175 -2.1097193 -2.1091110 -2.1091009 -2.1087439 -2.1087308 -2.1085919 -2.1085897 -2.1071259 -2.1071158 -1.3759717 -1.3529789 -1.1486317 -1.1450584 -1.1448685 -1.1418698 -1.1256011 -1.1131281 -0.3683316 -0.3224865 -0.0528625 -0.0102622 -0.0072453 0.0091695 0.0209815 0.0751171 0.1122538 0.1474095 0.1934524 0.1991673 0.2161701 0.2567477 0.2735517 0.3218863 0.3290636 0.3562442 0.3643888 0.3724160 0.4573143 0.4700595 0.4961627 0.5237346 0.7082696 0.7224770 0.7658924 0.7681703 0.8224234 0.8271347 0.8302601 0.8372042 0.8548741 0.8686054 0.8891409 0.9594261 0.9857665 1.0160461 1.0399162 1.0800353 1.1359614 1.1514452 1.1703300 1.2010635 1.2115162 1.2430325 1.3636063 1.4078471 1.4742723 1.5325425 1.5620506 1.6067502 1.6196349 1.6433094 1.6572933 1.6867897 1.7299284 1.7519734 1.7849547 1.8278174 1.8629354 1.8809330 1.9539277 1.9813996 1.9889241 1.9908880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1147.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 609.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 480.604 Mflops Seclr4(Backtransform (CPU)) : 0.020 877.150 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.25000 0.28571 0.16667 598 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910247 -3.4881905 -3.4867016 -3.4838998 -3.4808546 -3.4802315 -2.5396977 -2.5384903 -2.1098080 -2.1097141 -2.1091129 -2.1090990 -2.1087422 -2.1087249 -2.1086107 -2.1085884 -2.1071282 -2.1071237 -1.3759717 -1.3529778 -1.1486345 -1.1450534 -1.1448664 -1.1418767 -1.1255967 -1.1131254 -0.3683010 -0.3224894 -0.0531019 -0.0101555 -0.0072725 0.0090691 0.0209994 0.0750679 0.1125931 0.1479207 0.1915843 0.2008812 0.2157478 0.2563466 0.2735218 0.3220389 0.3291776 0.3564439 0.3643873 0.3724118 0.4563982 0.4702321 0.4957714 0.5254660 0.7064579 0.7283579 0.7687336 0.7717210 0.8156199 0.8266977 0.8274792 0.8377711 0.8570031 0.8698501 0.8875922 0.9339302 0.9832564 1.0156886 1.0529587 1.0968969 1.1348218 1.1494359 1.1701284 1.1951245 1.2037894 1.2663078 1.3688922 1.4199463 1.4630174 1.5253878 1.5444297 1.5998599 1.6177566 1.6444045 1.6644279 1.6890015 1.7354074 1.7503917 1.7905610 1.8240910 1.8456761 1.8666220 1.9333867 1.9834545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2279.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1221.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 472.399 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.121 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.28571 0.25000 599 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910245 -3.4881904 -3.4867013 -3.4839003 -3.4808543 -3.4802310 -2.5396974 -2.5384904 -2.1098120 -2.1097142 -2.1091174 -2.1091075 -2.1087349 -2.1087183 -2.1086088 -2.1085796 -2.1071298 -2.1071069 -1.3759715 -1.3529793 -1.1486417 -1.1450420 -1.1448655 -1.1418747 -1.1256002 -1.1131242 -0.3682594 -0.3224943 -0.0534241 -0.0100143 -0.0073101 0.0089356 0.0210245 0.0749968 0.1130670 0.1486222 0.1897834 0.2024726 0.2151617 0.2558022 0.2734779 0.3222476 0.3293380 0.3567195 0.3643822 0.3724025 0.4552028 0.4704327 0.4952389 0.5278420 0.7055197 0.7362656 0.7721304 0.7771279 0.8066602 0.8225943 0.8263696 0.8381963 0.8598106 0.8713473 0.8855318 0.9094237 0.9826026 1.0140045 1.0507203 1.1308364 1.1337833 1.1476919 1.1698328 1.1876463 1.1997972 1.2866804 1.3794889 1.4365262 1.4493024 1.5067614 1.5345997 1.5800174 1.6195327 1.6428168 1.6722323 1.6939087 1.7418177 1.7458820 1.7931754 1.8112919 1.8408755 1.8574268 1.9142876 1.9786780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 528.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.28571 0.33333 600 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910242 -3.4881908 -3.4867013 -3.4838997 -3.4808555 -3.4802304 -2.5396971 -2.5384903 -2.1098019 -2.1097109 -2.1091197 -2.1091094 -2.1087302 -2.1087095 -2.1086167 -2.1085766 -2.1071401 -2.1071084 -1.3759713 -1.3529775 -1.1486508 -1.1450331 -1.1448611 -1.1418806 -1.1255971 -1.1131249 -0.3682174 -0.3224994 -0.0537455 -0.0098786 -0.0073498 0.0088028 0.0210496 0.0749315 0.1135513 0.1493268 0.1883283 0.2037162 0.2145606 0.2552618 0.2734346 0.3224542 0.3294977 0.3569897 0.3643833 0.3723979 0.4540507 0.4705941 0.4947109 0.5302142 0.7057050 0.7451359 0.7749452 0.7836496 0.7971991 0.8166217 0.8260954 0.8382199 0.8629670 0.8721825 0.8836008 0.8897624 0.9812460 1.0133649 1.0454548 1.1328322 1.1456129 1.1674588 1.1710271 1.1804855 1.1988169 1.2940868 1.3979097 1.4400102 1.4541546 1.4848270 1.5295352 1.5518410 1.6207901 1.6385090 1.6771862 1.7054174 1.7344001 1.7547324 1.7870735 1.7924913 1.8437603 1.8559775 1.9070339 1.9694206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1529.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1251.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 409.801 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.25000 0.28571 0.41667 601 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910246 -3.4881913 -3.4867019 -3.4838996 -3.4808547 -3.4802310 -2.5396974 -2.5384900 -2.1098036 -2.1097208 -2.1091198 -2.1091043 -2.1087259 -2.1087125 -2.1086257 -2.1085751 -2.1071275 -2.1071147 -1.3759679 -1.3529783 -1.1486578 -1.1450286 -1.1448602 -1.1418866 -1.1255947 -1.1131234 -0.3681875 -0.3225032 -0.0539789 -0.0097835 -0.0073732 0.0087035 0.0210650 0.0748832 0.1139133 0.1498425 0.1873868 0.2045048 0.2141080 0.2548697 0.2734052 0.3226088 0.3296112 0.3571882 0.3643735 0.3723946 0.4532228 0.4706948 0.4943270 0.5319525 0.7065574 0.7531100 0.7767015 0.7868896 0.7925576 0.8102579 0.8260004 0.8380449 0.8662191 0.8714045 0.8764190 0.8828767 0.9795384 1.0137811 1.0413680 1.1326682 1.1439898 1.1693243 1.1744421 1.1968580 1.2077502 1.2839477 1.4198938 1.4431824 1.4637393 1.4723897 1.5177572 1.5266343 1.6217970 1.6342131 1.6784825 1.7216233 1.7271521 1.7620800 1.7693925 1.7924378 1.8260015 1.8650360 1.9181412 1.9563091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 965.981 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1545.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 380.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.25000 0.28571 0.50000 602 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910249 -3.4881916 -3.4867022 -3.4838995 -3.4808548 -3.4802315 -2.5396975 -2.5384903 -2.1098043 -2.1097283 -2.1091192 -2.1091072 -2.1087276 -2.1087200 -2.1086357 -2.1085788 -2.1071363 -2.1071265 -1.3759684 -1.3529793 -1.1486620 -1.1450288 -1.1448605 -1.1418914 -1.1255952 -1.1131258 -0.3681764 -0.3225048 -0.0540644 -0.0097511 -0.0073833 0.0086664 0.0210705 0.0748653 0.1140472 0.1500322 0.1870608 0.2047735 0.2139401 0.2547254 0.2733928 0.3226632 0.3296521 0.3572568 0.3643713 0.3723943 0.4529231 0.4707270 0.4941876 0.5325846 0.7070157 0.7566664 0.7778168 0.7834719 0.7959209 0.8063072 0.8260040 0.8378721 0.8691582 0.8700433 0.8709124 0.8826374 0.9787592 1.0141410 1.0398519 1.1327031 1.1431971 1.1695492 1.1724757 1.1977007 1.2273992 1.2711839 1.4301586 1.4470767 1.4637682 1.4841620 1.4898750 1.5246452 1.6222773 1.6323818 1.6784570 1.7214668 1.7400785 1.7512174 1.7648605 1.8030285 1.8112160 1.8665851 1.9359267 1.9407978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1128.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1410.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 384.021 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.011 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.25000 0.32143 0.00000 603 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910011 -3.4885811 -3.4863215 -3.4839327 -3.4808070 -3.4802747 -2.5395195 -2.5384898 -2.1097924 -2.1097115 -2.1091132 -2.1091045 -2.1087530 -2.1087382 -2.1085897 -2.1085658 -2.1071118 -2.1070971 -1.3751109 -1.3556156 -1.1485138 -1.1452437 -1.1450302 -1.1421145 -1.1239018 -1.1132458 -0.3613729 -0.3213724 -0.0530289 -0.0168850 -0.0045261 0.0096797 0.0275293 0.0741981 0.1068693 0.1354068 0.2007329 0.2058153 0.2180858 0.2549348 0.2774415 0.3135842 0.3274415 0.3513333 0.3615676 0.3725144 0.4495852 0.4671152 0.4914450 0.5192757 0.7082174 0.7194844 0.7625936 0.7706017 0.8273890 0.8275689 0.8308649 0.8382853 0.8530309 0.8628912 0.8923785 0.9610706 1.0082118 1.0186599 1.0295625 1.0749914 1.1337567 1.1472605 1.2006741 1.2063720 1.2276584 1.2533261 1.3481802 1.4013149 1.4710868 1.5219925 1.5671655 1.6286091 1.6376618 1.6438063 1.6830276 1.6841808 1.7354520 1.7444555 1.8150856 1.8221029 1.8804130 1.8947659 1.9317589 1.9502136 1.9825718 1.9851679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1349.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 740.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 465.966 Mflops Seclr4(Backtransform (CPU)) : 0.020 896.642 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.25000 0.32143 0.08333 604 MATRIX SIZE 883 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910016 -3.4885814 -3.4863217 -3.4839330 -3.4808077 -3.4802749 -2.5395198 -2.5384902 -2.1098021 -2.1097159 -2.1091250 -2.1091096 -2.1087641 -2.1087435 -2.1085938 -2.1085772 -2.1071270 -2.1071066 -1.3751119 -1.3556163 -1.1485176 -1.1452466 -1.1450321 -1.1421177 -1.1239053 -1.1132479 -0.3613543 -0.3213830 -0.0531346 -0.0168679 -0.0045079 0.0096419 0.0275336 0.0741787 0.1070385 0.1355596 0.2000569 0.2064044 0.2179348 0.2548011 0.2774279 0.3136307 0.3274708 0.3513872 0.3615627 0.3725042 0.4493175 0.4671124 0.4913534 0.5197684 0.7075305 0.7217486 0.7636595 0.7716470 0.8231768 0.8284255 0.8306798 0.8387088 0.8533300 0.8635421 0.8917538 0.9581529 0.9833713 1.0273596 1.0466286 1.0769321 1.1328676 1.1460993 1.1989452 1.2063928 1.2274517 1.2596179 1.3499152 1.4061652 1.4672330 1.5197171 1.5603504 1.6185564 1.6382792 1.6488403 1.6846996 1.6878682 1.7345370 1.7473072 1.8057325 1.8305264 1.8709806 1.8944459 1.9317100 1.9463835 1.9764996 1.9913953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2072.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1199.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 474.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.32143 0.16667 605 MATRIX SIZE 881 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910010 -3.4885816 -3.4863216 -3.4839320 -3.4808078 -3.4802751 -2.5395193 -2.5384897 -2.1097920 -2.1097098 -2.1091175 -2.1090954 -2.1087533 -2.1087409 -2.1085987 -2.1085844 -2.1071297 -2.1071170 -1.3751117 -1.3556132 -1.1485205 -1.1452398 -1.1450271 -1.1421222 -1.1238985 -1.1132469 -0.3613028 -0.3214114 -0.0534149 -0.0168216 -0.0044508 0.0095410 0.0275524 0.0741350 0.1075140 0.1359784 0.1986365 0.2075963 0.2175189 0.2544477 0.2774012 0.3137602 0.3275551 0.3515522 0.3615622 0.3724865 0.4485946 0.4671011 0.4911106 0.5211083 0.7067854 0.7273820 0.7664925 0.7747634 0.8163109 0.8265508 0.8300876 0.8398166 0.8542357 0.8653284 0.8901726 0.9409377 0.9699464 1.0267246 1.0563211 1.0995114 1.1308187 1.1442570 1.1921990 1.2073962 1.2274534 1.2755981 1.3557648 1.4191395 1.4568451 1.5115160 1.5450425 1.6029614 1.6381947 1.6511304 1.6868356 1.6965776 1.7370190 1.7536362 1.7944860 1.8317743 1.8584108 1.8960054 1.9238017 1.9327150 1.9833069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 530.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 876.881 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.32143 0.25000 606 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910008 -3.4885820 -3.4863214 -3.4839319 -3.4808071 -3.4802751 -2.5395193 -2.5384897 -2.1097885 -2.1097049 -2.1091174 -2.1090896 -2.1087386 -2.1087305 -2.1086080 -2.1085813 -2.1071235 -2.1071009 -1.3751120 -1.3556140 -1.1485271 -1.1452364 -1.1450161 -1.1421225 -1.1238970 -1.1132468 -0.3612326 -0.3214501 -0.0537916 -0.0167663 -0.0043675 0.0094044 0.0275770 0.0740695 0.1081730 0.1365471 0.1971315 0.2087814 0.2169503 0.2539709 0.2773606 0.3139401 0.3276712 0.3517749 0.3615563 0.3724624 0.4476394 0.4670748 0.4907875 0.5229113 0.7072496 0.7350197 0.7698380 0.7795193 0.8076683 0.8228575 0.8292820 0.8408373 0.8555577 0.8677360 0.8879237 0.9164921 0.9670202 1.0262656 1.0510331 1.1288174 1.1365187 1.1434608 1.1827660 1.2082207 1.2280332 1.2930316 1.3674429 1.4365315 1.4435966 1.4944150 1.5326753 1.5812354 1.6347751 1.6513709 1.6916593 1.7045898 1.7448329 1.7572910 1.7825436 1.8220221 1.8590889 1.8914319 1.9050496 1.9331789 1.9945838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1183.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1322.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 562.105 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.256 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.32143 0.33333 607 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910005 -3.4885823 -3.4863218 -3.4839317 -3.4808077 -3.4802741 -2.5395191 -2.5384894 -2.1097874 -2.1096998 -2.1091197 -2.1090947 -2.1087374 -2.1087234 -2.1086210 -2.1085719 -2.1071072 -2.1071024 -1.3751101 -1.3556123 -1.1485367 -1.1452336 -1.1450055 -1.1421266 -1.1238953 -1.1132458 -0.3611623 -0.3214896 -0.0541648 -0.0167200 -0.0042841 0.0092685 0.0276004 0.0740059 0.1088482 0.1371112 0.1958625 0.2097138 0.2163808 0.2534991 0.2773200 0.3141216 0.3277933 0.3519941 0.3615503 0.3724418 0.4467051 0.4670248 0.4904674 0.5246783 0.7089774 0.7435758 0.7725374 0.7848952 0.7987363 0.8182485 0.8284840 0.8414229 0.8572656 0.8702133 0.8854609 0.8955546 0.9651728 1.0269083 1.0442202 1.1285171 1.1407083 1.1714108 1.1783607 1.2086566 1.2294991 1.3001448 1.3870256 1.4342472 1.4535872 1.4731475 1.5257493 1.5520358 1.6291083 1.6516274 1.7034299 1.7100245 1.7426038 1.7541136 1.7874758 1.8052681 1.8606089 1.8821110 1.9016238 1.9331410 1.9999149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 505.436 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.32143 0.41667 608 MATRIX SIZE 882 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910014 -3.4885825 -3.4863222 -3.4839317 -3.4808074 -3.4802756 -2.5395195 -2.5384895 -2.1097866 -2.1097099 -2.1091238 -2.1091088 -2.1087440 -2.1087286 -2.1086301 -2.1085653 -2.1071235 -2.1071126 -1.3751089 -1.3556141 -1.1485424 -1.1452387 -1.1450034 -1.1421343 -1.1238959 -1.1132470 -0.3611111 -0.3215189 -0.0544366 -0.0166928 -0.0042189 0.0091622 0.0276158 0.0739572 0.1093522 0.1375214 0.1950216 0.2102906 0.2159692 0.2531566 0.2772871 0.3142499 0.3278740 0.3521513 0.3615461 0.3724258 0.4460322 0.4669743 0.4902333 0.5259450 0.7110869 0.7511589 0.7742645 0.7861350 0.7946980 0.8136975 0.8279107 0.8416219 0.8595908 0.8717090 0.8809758 0.8834063 0.9635905 1.0288156 1.0384434 1.1293356 1.1383559 1.1673218 1.2062578 1.2109896 1.2353447 1.2900012 1.4103545 1.4379127 1.4495851 1.4693991 1.5181024 1.5240925 1.6247513 1.6513926 1.7122736 1.7194889 1.7286106 1.7599916 1.7788534 1.8067120 1.8499983 1.8781610 1.9081894 1.9338833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1143.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 446.263 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.32143 0.50000 609 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910007 -3.4885829 -3.4863220 -3.4839317 -3.4808079 -3.4802748 -2.5395194 -2.5384896 -2.1097884 -2.1097118 -2.1091243 -2.1091078 -2.1087374 -2.1087249 -2.1086301 -2.1085679 -2.1071216 -2.1071200 -1.3751093 -1.3556138 -1.1485445 -1.1452360 -1.1450023 -1.1421336 -1.1238965 -1.1132476 -0.3610919 -0.3215297 -0.0545334 -0.0166839 -0.0041959 0.0091263 0.0276228 0.0739410 0.1095406 0.1376713 0.1947283 0.2104832 0.2158211 0.2530328 0.2772758 0.3142971 0.3279062 0.3522082 0.3615438 0.3724169 0.4457921 0.4669561 0.4901498 0.5264012 0.7120989 0.7544810 0.7753534 0.7831699 0.7961900 0.8114367 0.8277063 0.8416498 0.8615482 0.8706874 0.8765288 0.8825328 0.9629306 1.0306363 1.0353554 1.1302043 1.1368274 1.1653876 1.2081442 1.2187869 1.2494738 1.2746955 1.4260712 1.4323769 1.4543818 1.4683155 1.5030779 1.5209092 1.6232410 1.6511392 1.7140358 1.7183660 1.7353109 1.7625946 1.7643799 1.8170641 1.8401598 1.8770434 1.9115596 1.9356623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1451.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 361.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.25000 0.35714 0.00000 610 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909326 -3.4889576 -3.4859552 -3.4840085 -3.4807567 -3.4803226 -2.5393440 -2.5385048 -2.1097654 -2.1096900 -2.1091114 -2.1090934 -2.1087753 -2.1087409 -2.1086045 -2.1085630 -2.1070987 -2.1070900 -1.3740617 -1.3582514 -1.1482825 -1.1454666 -1.1450519 -1.1424203 -1.1222787 -1.1135685 -0.3542960 -0.3209913 -0.0525326 -0.0230838 -0.0020159 0.0097720 0.0340397 0.0723972 0.1021912 0.1243837 0.2069599 0.2132164 0.2201744 0.2529887 0.2813531 0.3061578 0.3264358 0.3463116 0.3591812 0.3722677 0.4431628 0.4606442 0.4903047 0.5154765 0.7082587 0.7192815 0.7620576 0.7725675 0.8266106 0.8276237 0.8321776 0.8403840 0.8459721 0.8641862 0.8951828 0.9502363 1.0125396 1.0301450 1.0363665 1.0693782 1.1326742 1.1389367 1.2093706 1.2102718 1.2555245 1.2877607 1.3388031 1.4032220 1.4532965 1.5126451 1.5690730 1.6299681 1.6339408 1.6700048 1.6882537 1.7053536 1.7472822 1.7485753 1.8153473 1.8384471 1.8763604 1.8884451 1.8900076 1.9290033 1.9732901 1.9988156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 746.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 539.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 872.890 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.35714 0.08333 611 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909321 -3.4889583 -3.4859556 -3.4840083 -3.4807569 -3.4803225 -2.5393442 -2.5385048 -2.1097649 -2.1096967 -2.1091160 -2.1090993 -2.1087700 -2.1087576 -2.1085877 -2.1085725 -2.1071090 -2.1070923 -1.3740624 -1.3582509 -1.1482863 -1.1454668 -1.1450529 -1.1424243 -1.1222757 -1.1135690 -0.3542723 -0.3210059 -0.0526511 -0.0230968 -0.0019696 0.0097410 0.0340439 0.0723837 0.1023990 0.1245196 0.2065197 0.2135051 0.2200659 0.2528801 0.2813426 0.3061965 0.3264518 0.3463606 0.3591783 0.3722575 0.4429485 0.4605622 0.4902781 0.5158450 0.7080392 0.7214091 0.7630047 0.7734528 0.8229867 0.8280605 0.8329235 0.8392951 0.8473276 0.8645989 0.8945808 0.9499792 0.9861370 1.0357017 1.0532206 1.0729488 1.1306114 1.1394160 1.2050326 1.2161782 1.2558436 1.2906130 1.3404600 1.4081722 1.4500786 1.5104338 1.5629764 1.6193737 1.6350540 1.6739107 1.6877020 1.7120449 1.7412306 1.7520797 1.8126297 1.8416004 1.8734946 1.8818028 1.8966069 1.9329549 1.9554297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 930.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1557.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 568.936 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.599 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.35714 0.16667 612 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909320 -3.4889584 -3.4859556 -3.4840079 -3.4807570 -3.4803225 -2.5393438 -2.5385047 -2.1097600 -2.1096960 -2.1091086 -2.1090979 -2.1087608 -2.1087383 -2.1085934 -2.1085845 -2.1071188 -2.1070946 -1.3740629 -1.3582497 -1.1482881 -1.1454631 -1.1450473 -1.1424256 -1.1222765 -1.1135694 -0.3542075 -0.3210462 -0.0529728 -0.0231290 -0.0018377 0.0096564 0.0340594 0.0723461 0.1029714 0.1248878 0.2054669 0.2141134 0.2197950 0.2525941 0.2813183 0.3063042 0.3265119 0.3464923 0.3591739 0.3722279 0.4423735 0.4603266 0.4902155 0.5168438 0.7083855 0.7267485 0.7655103 0.7760660 0.8164981 0.8264214 0.8331507 0.8389291 0.8494541 0.8659682 0.8928565 0.9466911 0.9579806 1.0337824 1.0560850 1.1021604 1.1273791 1.1402724 1.1963483 1.2268407 1.2566704 1.2991470 1.3461762 1.4212425 1.4412158 1.5030724 1.5474396 1.6022709 1.6325506 1.6769120 1.6869055 1.7274743 1.7372762 1.7558941 1.8026118 1.8391296 1.8699619 1.8794767 1.9129880 1.9172210 1.9536912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1606.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1226.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 555.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.884 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.35714 0.25000 613 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909322 -3.4889583 -3.4859561 -3.4840080 -3.4807565 -3.4803231 -2.5393442 -2.5385048 -2.1097587 -2.1096982 -2.1091104 -2.1091001 -2.1087596 -2.1087486 -2.1086064 -2.1085822 -2.1071146 -2.1070984 -1.3740629 -1.3582509 -1.1482965 -1.1454667 -1.1450372 -1.1424275 -1.1222759 -1.1135727 -0.3541188 -0.3211012 -0.0534046 -0.0231806 -0.0016544 0.0095374 0.0340779 0.0722925 0.1037674 0.1253844 0.2042307 0.2146501 0.2194994 0.2522108 0.2812840 0.3064550 0.3265957 0.3466706 0.3591637 0.3721814 0.4415985 0.4600002 0.4901363 0.5181577 0.7101907 0.7340590 0.7684422 0.7800564 0.8082205 0.8229854 0.8323621 0.8405343 0.8511868 0.8680717 0.8903031 0.9249609 0.9513965 1.0308266 1.0512847 1.1249763 1.1322266 1.1475901 1.1863088 1.2362248 1.2579644 1.3110002 1.3576822 1.4291524 1.4383246 1.4885415 1.5319170 1.5790975 1.6272035 1.6807320 1.6878350 1.7357361 1.7419944 1.7647075 1.7814561 1.8303524 1.8741241 1.8778853 1.8990339 1.9291396 1.9683812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 536.247 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.35714 0.33333 614 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909317 -3.4889587 -3.4859561 -3.4840077 -3.4807569 -3.4803219 -2.5393440 -2.5385043 -2.1097553 -2.1096966 -2.1091108 -2.1091019 -2.1087443 -2.1087370 -2.1086162 -2.1085674 -2.1071047 -2.1070891 -1.3740610 -1.3582496 -1.1483033 -1.1454668 -1.1450237 -1.1424290 -1.1222714 -1.1135712 -0.3540296 -0.3211571 -0.0538287 -0.0232409 -0.0014712 0.0094201 0.0340985 0.0722414 0.1045850 0.1258764 0.2031265 0.2149135 0.2193297 0.2518376 0.2812494 0.3066080 0.3266844 0.3468495 0.3591560 0.3721427 0.4408473 0.4596765 0.4900659 0.5194151 0.7133398 0.7421828 0.7707429 0.7843605 0.7997317 0.8187730 0.8316920 0.8429886 0.8526169 0.8704128 0.8873344 0.9028952 0.9498748 1.0275892 1.0475692 1.1252606 1.1353114 1.1678699 1.1885860 1.2418290 1.2602461 1.3172964 1.3766571 1.4201536 1.4525015 1.4702768 1.5225356 1.5495724 1.6218959 1.6827133 1.6973861 1.7329668 1.7484493 1.7621306 1.7783244 1.8112193 1.8744883 1.8766879 1.9062995 1.9312485 1.9808475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 936.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1466.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 529.040 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.884 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.35714 0.41667 615 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909323 -3.4889590 -3.4859560 -3.4840072 -3.4807570 -3.4803231 -2.5393443 -2.5385042 -2.1097490 -2.1096981 -2.1091113 -2.1090983 -2.1087533 -2.1087328 -2.1086264 -2.1085757 -2.1071120 -2.1071008 -1.3740596 -1.3582492 -1.1483089 -1.1454688 -1.1450199 -1.1424342 -1.1222689 -1.1135732 -0.3539646 -0.3211983 -0.0541371 -0.0232896 -0.0013350 0.0093270 0.0341130 0.0722051 0.1051951 0.1262312 0.2023697 0.2149474 0.2192980 0.2515687 0.2812231 0.3067143 0.3267401 0.3469787 0.3591523 0.3721114 0.4403085 0.4594397 0.4900032 0.5203005 0.7166322 0.7492366 0.7722446 0.7850240 0.7954301 0.8146819 0.8312930 0.8454742 0.8544919 0.8713438 0.8839669 0.8883868 0.9486450 1.0252066 1.0456147 1.1270823 1.1333513 1.1646633 1.2146539 1.2445040 1.2656865 1.3096332 1.3963175 1.4263957 1.4448226 1.4656671 1.5169543 1.5227891 1.6186463 1.6810578 1.7133824 1.7242959 1.7526288 1.7560121 1.7778831 1.7977884 1.8744478 1.8779278 1.9178347 1.9274909 1.9873353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1429.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 564.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.35714 0.50000 616 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909325 -3.4889600 -3.4859563 -3.4840074 -3.4807575 -3.4803231 -2.5393446 -2.5385047 -2.1097594 -2.1097090 -2.1091140 -2.1090988 -2.1087499 -2.1087493 -2.1086341 -2.1085786 -2.1071130 -2.1071098 -1.3740605 -1.3582500 -1.1483142 -1.1454698 -1.1450205 -1.1424364 -1.1222717 -1.1135762 -0.3539409 -0.3212136 -0.0542481 -0.0233107 -0.0012859 0.0092942 0.0341174 0.0721891 0.1054211 0.1263597 0.2021006 0.2149269 0.2193047 0.2514706 0.2812120 0.3067518 0.3267620 0.3470214 0.3591432 0.3721000 0.4401109 0.4593519 0.4899813 0.5206126 0.7181037 0.7522306 0.7731853 0.7825713 0.7958859 0.8127681 0.8311247 0.8465385 0.8562715 0.8697066 0.8824241 0.8843294 0.9481206 1.0243380 1.0450335 1.1299636 1.1302796 1.1625489 1.2263858 1.2452468 1.2734912 1.2983869 1.4039811 1.4361044 1.4484973 1.4514039 1.5108497 1.5170421 1.6176485 1.6796756 1.7168754 1.7281079 1.7516604 1.7575634 1.7655448 1.7995758 1.8741480 1.8795773 1.9191492 1.9281313 1.9993064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 523.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 864.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.39286 0.00000 617 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908187 -3.4893162 -3.4856077 -3.4841265 -3.4807041 -3.4803727 -2.5391764 -2.5385380 -2.1097394 -2.1096895 -2.1091029 -2.1091026 -2.1087705 -2.1087556 -2.1086025 -2.1085620 -2.1070920 -2.1070895 -1.3728066 -1.3608262 -1.1479649 -1.1457408 -1.1449359 -1.1427774 -1.1207434 -1.1140937 -0.3473582 -0.3215429 -0.0512702 -0.0288482 0.0002755 0.0094238 0.0404067 0.0697741 0.0985707 0.1147790 0.2125361 0.2181665 0.2244327 0.2511191 0.2847645 0.2997705 0.3260842 0.3413785 0.3578339 0.3713513 0.4384371 0.4524705 0.4916881 0.5116549 0.7093370 0.7189556 0.7632066 0.7730014 0.8253370 0.8271228 0.8311383 0.8409807 0.8441606 0.8650554 0.8984759 0.9394332 1.0162710 1.0394528 1.0433586 1.0618627 1.1323925 1.1328663 1.2090635 1.2109773 1.2916237 1.3192167 1.3353927 1.4138746 1.4314482 1.5109430 1.5735331 1.6198032 1.6380927 1.6702001 1.6954243 1.7136970 1.7580267 1.7650804 1.8025450 1.8457507 1.8479551 1.8766387 1.8911513 1.9310906 1.9572177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1059.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1451.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 536.247 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.39286 0.08333 618 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908194 -3.4893156 -3.4856080 -3.4841262 -3.4807044 -3.4803730 -2.5391768 -2.5385381 -2.1097400 -2.1096967 -2.1091090 -2.1091043 -2.1087731 -2.1087615 -2.1085993 -2.1085717 -2.1070998 -2.1070970 -1.3728071 -1.3608268 -1.1479677 -1.1457441 -1.1449380 -1.1427804 -1.1207424 -1.1140952 -0.3473332 -0.3215568 -0.0514035 -0.0288912 0.0003407 0.0094059 0.0404092 0.0697650 0.0987956 0.1149119 0.2122246 0.2181417 0.2244802 0.2510404 0.2847600 0.2998036 0.3261008 0.3414173 0.3578285 0.3713364 0.4382543 0.4523265 0.4917063 0.5119273 0.7095609 0.7208971 0.7639636 0.7737204 0.8220737 0.8276473 0.8321943 0.8387692 0.8464335 0.8652529 0.8977868 0.9393681 0.9921619 1.0400624 1.0555235 1.0712006 1.1284884 1.1363948 1.2066889 1.2166693 1.2909558 1.3218909 1.3369957 1.4180762 1.4291969 1.5089957 1.5679252 1.6132119 1.6342475 1.6730059 1.6957542 1.7157877 1.7568204 1.7623433 1.8066377 1.8434914 1.8528293 1.8807127 1.8867406 1.9329161 1.9430894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1116.536 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1425.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 544.652 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.599 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.39286 0.16667 619 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908188 -3.4893155 -3.4856084 -3.4841262 -3.4807040 -3.4803736 -2.5391770 -2.5385380 -2.1097420 -2.1096971 -2.1091110 -2.1091000 -2.1087758 -2.1087591 -2.1086020 -2.1085838 -2.1071105 -2.1070988 -1.3728076 -1.3608264 -1.1479729 -1.1457460 -1.1449328 -1.1427823 -1.1207417 -1.1140985 -0.3472643 -0.3215948 -0.0517572 -0.0290123 0.0005236 0.0093573 0.0404187 0.0697399 0.0994213 0.1152748 0.2114223 0.2180027 0.2246304 0.2508378 0.2847436 0.2998888 0.3261453 0.3415293 0.3578112 0.3712976 0.4377674 0.4519445 0.4917603 0.5126446 0.7109002 0.7259362 0.7659085 0.7758273 0.8162018 0.8257095 0.8346748 0.8366350 0.8493433 0.8660496 0.8959196 0.9389993 0.9615444 1.0321406 1.0579086 1.1010754 1.1265569 1.1398771 1.2001405 1.2313503 1.2898917 1.3287675 1.3423144 1.4212993 1.4306068 1.5027977 1.5523705 1.5969997 1.6281354 1.6735624 1.6994696 1.7212022 1.7526689 1.7603831 1.8118725 1.8364201 1.8564581 1.8745992 1.9052549 1.9168041 1.9464272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 533.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.39286 0.25000 620 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908187 -3.4893158 -3.4856088 -3.4841262 -3.4807036 -3.4803736 -2.5391770 -2.5385377 -2.1097409 -2.1097009 -2.1091156 -2.1091054 -2.1087695 -2.1087621 -2.1086059 -2.1085803 -2.1071073 -2.1070968 -1.3728066 -1.3608266 -1.1479813 -1.1457487 -1.1449229 -1.1427817 -1.1207395 -1.1140998 -0.3471696 -0.3216469 -0.0522342 -0.0291849 0.0007738 0.0092889 0.0404320 0.0697052 0.1002926 0.1157655 0.2103991 0.2176864 0.2248700 0.2505692 0.2847198 0.3000089 0.3262099 0.3416819 0.3577932 0.3712410 0.4371130 0.4514309 0.4918289 0.5135689 0.7139337 0.7329195 0.7681581 0.7790407 0.8086404 0.8217792 0.8357102 0.8382665 0.8516419 0.8673559 0.8929958 0.9324050 0.9398435 1.0229305 1.0580242 1.1176739 1.1306576 1.1506333 1.1944605 1.2483269 1.2895356 1.3371331 1.3533631 1.4112031 1.4451599 1.4910991 1.5346313 1.5730885 1.6215888 1.6771588 1.7048765 1.7269254 1.7459616 1.7604637 1.7986283 1.8320899 1.8570372 1.8781210 1.9003209 1.9392124 1.9602295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1011.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1420.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 542.787 Mflops Seclr4(Backtransform (CPU)) : 0.020 868.909 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.39286 0.33333 621 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908185 -3.4893158 -3.4856090 -3.4841255 -3.4807037 -3.4803737 -2.5391768 -2.5385375 -2.1097389 -2.1096973 -2.1091064 -2.1091010 -2.1087594 -2.1087474 -2.1086080 -2.1085712 -2.1071134 -2.1070977 -1.3728059 -1.3608251 -1.1479865 -1.1457450 -1.1449146 -1.1427844 -1.1207361 -1.1140990 -0.3470748 -0.3216994 -0.0527023 -0.0293614 0.0010234 0.0092152 0.0404468 0.0696732 0.1011866 0.1162505 0.2094309 0.2172725 0.2251300 0.2503118 0.2847023 0.3001293 0.3262734 0.3418285 0.3577762 0.3711948 0.4364760 0.4509300 0.4918992 0.5144428 0.7182831 0.7406563 0.7699264 0.7824050 0.8006881 0.8170507 0.8358780 0.8426178 0.8531384 0.8689423 0.8892439 0.9106967 0.9380709 1.0151996 1.0579871 1.1204611 1.1326632 1.1624383 1.2023336 1.2626136 1.2904460 1.3417185 1.3710626 1.4021912 1.4554581 1.4765026 1.5227802 1.5440757 1.6170455 1.6886456 1.7071362 1.7277272 1.7416218 1.7572791 1.7861670 1.8085633 1.8669083 1.8882741 1.9102315 1.9488267 1.9897472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 936.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1498.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 562.105 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.884 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.39286 0.41667 622 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908189 -3.4893161 -3.4856088 -3.4841261 -3.4807038 -3.4803739 -2.5391773 -2.5385377 -2.1097369 -2.1097074 -2.1091146 -2.1091042 -2.1087715 -2.1087408 -2.1086178 -2.1085780 -2.1071098 -2.1070997 -1.3728046 -1.3608278 -1.1479922 -1.1457511 -1.1449076 -1.1427846 -1.1207383 -1.1141019 -0.3470054 -0.3217387 -0.0530398 -0.0294936 0.0012065 0.0091571 0.0404575 0.0696466 0.1018546 0.1165996 0.2087447 0.2169223 0.2253300 0.2501284 0.2846826 0.3002155 0.3263200 0.3419324 0.3577636 0.3711525 0.4360195 0.4505717 0.4919439 0.5150490 0.7225711 0.7472552 0.7711452 0.7829818 0.7958933 0.8125377 0.8361661 0.8481462 0.8540407 0.8691319 0.8846384 0.8965412 0.9370088 1.0102901 1.0579589 1.1222199 1.1321542 1.1612100 1.2218883 1.2723576 1.2941881 1.3361343 1.3826237 1.4121530 1.4495979 1.4666214 1.5164046 1.5220173 1.6152929 1.7014439 1.7055518 1.7241980 1.7440915 1.7515364 1.7810849 1.7838831 1.8755565 1.9010581 1.9193283 1.9561253 1.9928389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1081.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1419.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 554.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.39286 0.50000 623 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908192 -3.4893169 -3.4856090 -3.4841256 -3.4807045 -3.4803739 -2.5391774 -2.5385380 -2.1097389 -2.1097125 -2.1091114 -2.1090998 -2.1087670 -2.1087542 -2.1086325 -2.1085789 -2.1071152 -2.1071016 -1.3728054 -1.3608274 -1.1479955 -1.1457507 -1.1449089 -1.1427874 -1.1207364 -1.1141038 -0.3469796 -0.3217534 -0.0531632 -0.0295444 0.0012728 0.0091353 0.0404609 0.0696390 0.1021014 0.1167262 0.2084964 0.2167870 0.2254022 0.2500615 0.2846755 0.3002442 0.3263368 0.3419706 0.3577581 0.3711402 0.4358520 0.4504400 0.4919566 0.5152571 0.7244376 0.7499894 0.7720709 0.7812174 0.7954850 0.8104741 0.8362993 0.8514650 0.8547711 0.8672175 0.8824529 0.8923125 0.9365647 1.0086570 1.0579534 1.1231936 1.1315622 1.1596223 1.2308170 1.2758965 1.2994556 1.3277620 1.3846080 1.4328840 1.4445671 1.4502329 1.5136427 1.5171502 1.6151379 1.6969003 1.7184655 1.7214872 1.7461946 1.7467350 1.7700653 1.7822536 1.8788020 1.9067535 1.9233550 1.9573731 1.9952653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1101.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1405.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 533.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 862.954 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.42857 0.00000 624 MATRIX SIZE 871 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906633 -3.4896494 -3.4852834 -3.4842848 -3.4806490 -3.4804260 -2.5390221 -2.5385919 -2.1097310 -2.1096924 -2.1091068 -2.1091030 -2.1087693 -2.1087636 -2.1085954 -2.1085703 -2.1070882 -2.1070851 -1.3713340 -1.3632902 -1.1475973 -1.1460623 -1.1447049 -1.1431743 -1.1193064 -1.1148128 -0.3408190 -0.3231785 -0.0492454 -0.0341217 0.0023607 0.0086312 0.0465177 0.0663841 0.0964032 0.1069835 0.2168618 0.2200518 0.2310449 0.2491543 0.2872000 0.2947457 0.3264866 0.3368159 0.3580594 0.3694855 0.4354552 0.4447880 0.4942175 0.5078726 0.7111201 0.7181906 0.7654705 0.7724693 0.8219494 0.8263603 0.8307890 0.8385099 0.8487852 0.8643088 0.9025701 0.9294913 1.0212491 1.0457169 1.0485568 1.0536633 1.1299076 1.1322081 1.2069717 1.2106547 1.3200102 1.3349421 1.3450008 1.4081648 1.4395035 1.5195265 1.5779956 1.6061663 1.6402926 1.6662560 1.6784412 1.7127011 1.7522931 1.7738214 1.7945205 1.8423556 1.8541574 1.8684038 1.8953867 1.9436062 1.9620653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1108.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1415.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 544.244 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.948 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.42857 0.08333 625 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906627 -3.4896494 -3.4852835 -3.4842849 -3.4806498 -3.4804262 -2.5390219 -2.5385920 -2.1097303 -2.1096892 -2.1091088 -2.1090921 -2.1087809 -2.1087766 -2.1085997 -2.1085784 -2.1070984 -2.1070934 -1.3713342 -1.3632907 -1.1476005 -1.1460612 -1.1447062 -1.1431757 -1.1193056 -1.1148156 -0.3407960 -0.3231869 -0.0493830 -0.0341984 0.0024323 0.0086353 0.0465199 0.0663794 0.0966324 0.1071297 0.2166168 0.2199175 0.2311068 0.2491128 0.2871998 0.2947693 0.3264991 0.3368535 0.3580463 0.3694625 0.4352862 0.4446181 0.4942587 0.5080596 0.7117229 0.7199369 0.7660286 0.7730401 0.8201126 0.8257911 0.8317476 0.8380810 0.8495985 0.8644022 0.9018166 0.9291089 0.9999891 1.0370327 1.0575138 1.0710322 1.1280698 1.1353890 1.2070068 1.2152908 1.3164792 1.3392611 1.3470336 1.4070630 1.4425742 1.5178360 1.5732254 1.6019650 1.6341116 1.6698837 1.6734324 1.7144560 1.7493932 1.7704000 1.8034870 1.8466429 1.8557263 1.8751953 1.8879710 1.9290334 1.9653266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1531.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 522.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.982 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.42857 0.16667 626 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906621 -3.4896486 -3.4852834 -3.4842852 -3.4806489 -3.4804264 -2.5390219 -2.5385915 -2.1097215 -2.1096878 -2.1091091 -2.1090997 -2.1087679 -2.1087669 -2.1085924 -2.1085854 -2.1070990 -2.1070896 -1.3713330 -1.3632905 -1.1476016 -1.1460644 -1.1446983 -1.1431748 -1.1193037 -1.1148149 -0.3407329 -0.3232103 -0.0497567 -0.0344079 0.0026356 0.0086454 0.0465268 0.0663663 0.0972644 0.1075290 0.2159628 0.2195380 0.2312784 0.2489990 0.2871977 0.2948367 0.3265449 0.3369500 0.3580233 0.3694211 0.4348420 0.4441598 0.4943821 0.5085683 0.7139848 0.7246137 0.7673794 0.7747172 0.8156984 0.8234081 0.8342579 0.8378396 0.8513609 0.8647648 0.8996683 0.9275723 0.9719858 1.0226150 1.0640401 1.0954293 1.1290883 1.1402478 1.2053318 1.2304925 1.3121644 1.3451884 1.3540013 1.4034989 1.4510569 1.5126513 1.5588783 1.5888321 1.6239783 1.6626818 1.6791131 1.7186148 1.7416558 1.7662175 1.8195471 1.8412311 1.8585624 1.8783185 1.8970668 1.9149397 1.9695628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1108.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1446.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 537.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.42857 0.25000 627 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906620 -3.4896494 -3.4852839 -3.4842851 -3.4806491 -3.4804259 -2.5390221 -2.5385916 -2.1097243 -2.1096926 -2.1091152 -2.1090986 -2.1087769 -2.1087717 -2.1086065 -2.1085723 -2.1070962 -2.1070834 -1.3713332 -1.3632909 -1.1476084 -1.1460687 -1.1446921 -1.1431746 -1.1193016 -1.1148170 -0.3406466 -0.3232429 -0.0502600 -0.0346996 0.0029085 0.0086546 0.0465340 0.0663481 0.0981439 0.1080690 0.2150858 0.2189841 0.2315046 0.2488497 0.2871923 0.2949241 0.3266044 0.3370793 0.3579876 0.3693628 0.4342377 0.4435507 0.4945424 0.5092080 0.7180307 0.7312521 0.7689191 0.7771711 0.8093032 0.8191367 0.8379160 0.8388463 0.8532953 0.8653807 0.8961832 0.9228639 0.9492468 1.0093163 1.0673485 1.1080913 1.1325703 1.1492779 1.2073341 1.2508525 1.3104473 1.3515098 1.3639713 1.3968848 1.4620996 1.5034433 1.5401655 1.5662875 1.6155112 1.6618857 1.6869823 1.7224579 1.7323749 1.7625035 1.8079045 1.8311891 1.8652403 1.8845270 1.9083379 1.9389285 1.9739917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1175.302 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1395.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 541.351 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.42857 0.33333 628 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906621 -3.4896491 -3.4852840 -3.4842853 -3.4806492 -3.4804267 -2.5390223 -2.5385917 -2.1097237 -2.1096965 -2.1091150 -2.1090969 -2.1087746 -2.1087612 -2.1086094 -2.1085825 -2.1071090 -2.1070986 -1.3713331 -1.3632906 -1.1476146 -1.1460711 -1.1446862 -1.1431747 -1.1193031 -1.1148202 -0.3405604 -0.3232757 -0.0507546 -0.0349909 0.0031787 0.0086529 0.0465419 0.0663304 0.0990431 0.1086060 0.2142203 0.2184009 0.2317245 0.2487090 0.2871899 0.2950131 0.3266645 0.3372029 0.3579544 0.3693045 0.4336504 0.4429575 0.4946907 0.5098078 0.7233484 0.7386480 0.7701545 0.7795715 0.8021354 0.8139139 0.8402177 0.8433369 0.8548340 0.8661900 0.8914313 0.9116722 0.9376607 0.9990701 1.0690236 1.1122113 1.1340303 1.1558523 1.2190315 1.2709760 1.3115465 1.3577318 1.3760200 1.3886373 1.4681414 1.4921804 1.5246741 1.5407188 1.6112061 1.6691374 1.6954942 1.7171010 1.7306386 1.7528863 1.7952289 1.8024012 1.8847974 1.9014374 1.9211598 1.9641518 1.9861047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 529.863 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.42857 0.41667 629 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906622 -3.4896490 -3.4852844 -3.4842849 -3.4806489 -3.4804268 -2.5390225 -2.5385915 -2.1097208 -2.1096956 -2.1091071 -2.1091016 -2.1087682 -2.1087528 -2.1086084 -2.1085822 -2.1070980 -2.1070940 -1.3713316 -1.3632909 -1.1476186 -1.1460695 -1.1446805 -1.1431726 -1.1193018 -1.1148208 -0.3404964 -0.3233001 -0.0511107 -0.0352042 0.0033779 0.0086487 0.0465476 0.0663184 0.0997152 0.1089948 0.2135922 0.2179571 0.2318851 0.2486143 0.2871888 0.2950787 0.3267090 0.3372965 0.3579316 0.3692648 0.4332268 0.4425343 0.4947984 0.5102196 0.7284121 0.7449502 0.7711756 0.7801628 0.7970123 0.8090339 0.8415812 0.8501740 0.8557986 0.8659371 0.8858559 0.9005674 0.9338479 0.9928474 1.0698443 1.1139286 1.1344731 1.1559515 1.2340705 1.2863097 1.3164919 1.3568823 1.3747845 1.4000007 1.4627043 1.4788866 1.5152147 1.5273145 1.6105773 1.6782798 1.7042780 1.7088250 1.7320433 1.7403714 1.7747537 1.7936527 1.8986971 1.9150640 1.9352332 1.9816076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 537.172 Mflops Seclr4(Backtransform (CPU)) : 0.020 867.244 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.42857 0.50000 630 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906619 -3.4896493 -3.4852849 -3.4842852 -3.4806494 -3.4804270 -2.5390229 -2.5385920 -2.1097239 -2.1097025 -2.1091073 -2.1091050 -2.1087737 -2.1087709 -2.1086132 -2.1085794 -2.1071059 -2.1071004 -1.3713326 -1.3632913 -1.1476231 -1.1460718 -1.1446816 -1.1431768 -1.1193020 -1.1148224 -0.3404731 -0.3233095 -0.0512396 -0.0352830 0.0034477 0.0086447 0.0465478 0.0663125 0.0999649 0.1091362 0.2133620 0.2177914 0.2319412 0.2485800 0.2871882 0.2951014 0.3267247 0.3373266 0.3579187 0.3692470 0.4330719 0.4423813 0.4948389 0.5103587 0.7305805 0.7475449 0.7720183 0.7790923 0.7957378 0.8067161 0.8421067 0.8554649 0.8558774 0.8636502 0.8830884 0.8965973 0.9328579 0.9907767 1.0700662 1.1144844 1.1345938 1.1551883 1.2404514 1.2919073 1.3228217 1.3495841 1.3734295 1.4128698 1.4598548 1.4647037 1.5145880 1.5242647 1.6110274 1.6821598 1.7015994 1.7154784 1.7316934 1.7333211 1.7628380 1.7936912 1.9042596 1.9176702 1.9445196 1.9938408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1578.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 513.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 432.468 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.00000 631 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904650 -3.4899545 -3.4849858 -3.4844830 -3.4805934 -3.4804809 -2.5388837 -2.5386677 -2.1097223 -2.1097001 -2.1090985 -2.1090969 -2.1088009 -2.1087709 -2.1085960 -2.1085877 -2.1070963 -2.1070834 -1.3696397 -1.3656004 -1.1472042 -1.1464176 -1.1443875 -1.1435917 -1.1179771 -1.1157145 -0.3349325 -0.3259761 -0.0464722 -0.0388541 0.0042563 0.0074498 0.0522675 0.0622874 0.0960012 0.1012185 0.2195908 0.2208494 0.2374713 0.2465843 0.2886006 0.2913943 0.3277172 0.3329105 0.3599937 0.3666086 0.4343639 0.4389140 0.4972713 0.5041787 0.7131888 0.7169121 0.7680028 0.7714614 0.8199378 0.8232014 0.8327092 0.8367634 0.8536355 0.8618882 0.9075715 0.9208627 1.0275812 1.0431114 1.0514055 1.0516104 1.1294800 1.1315582 1.2060358 1.2088099 1.3367573 1.3412122 1.3581773 1.3873571 1.4776244 1.5323508 1.5801930 1.5863378 1.6406246 1.6512909 1.6691105 1.6962246 1.7470178 1.7630748 1.8071633 1.8336758 1.8704396 1.8722863 1.9040187 1.9323938 1.9996782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1041.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1396.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 530.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 566.371 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.08333 632 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904645 -3.4899543 -3.4849852 -3.4844830 -3.4805937 -3.4804810 -2.5388836 -2.5386672 -2.1097130 -2.1096933 -2.1090958 -2.1090946 -2.1087762 -2.1087736 -2.1085968 -2.1085768 -2.1070865 -2.1070820 -1.3696388 -1.3656003 -1.1472016 -1.1464176 -1.1443828 -1.1435889 -1.1179765 -1.1157126 -0.3349151 -0.3259762 -0.0466082 -0.0389590 0.0043241 0.0074796 0.0522708 0.0622872 0.0962178 0.1013883 0.2193830 0.2206855 0.2375072 0.2465718 0.2886043 0.2914142 0.3277371 0.3329393 0.3599828 0.3665894 0.4342017 0.4387349 0.4973424 0.5043114 0.7141681 0.7184395 0.7683918 0.7719196 0.8189885 0.8226098 0.8333528 0.8369232 0.8539689 0.8619789 0.9067711 0.9202058 1.0090270 1.0286066 1.0616969 1.0693574 1.1297109 1.1342238 1.2077876 1.2128359 1.3307904 1.3441996 1.3621163 1.3885465 1.4795541 1.5310984 1.5768553 1.5855803 1.6323128 1.6436935 1.6702214 1.6978364 1.7451250 1.7611748 1.8169540 1.8423165 1.8694841 1.8738806 1.8980792 1.9223753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1048.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1436.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 524.426 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.981 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.16667 633 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904645 -3.4899549 -3.4849855 -3.4844826 -3.4805930 -3.4804816 -2.5388839 -2.5386673 -2.1097159 -2.1097010 -2.1090960 -2.1090887 -2.1087834 -2.1087816 -2.1085898 -2.1085889 -2.1070911 -2.1070714 -1.3696383 -1.3656004 -1.1472068 -1.1464181 -1.1443795 -1.1435904 -1.1179760 -1.1157158 -0.3348681 -0.3259770 -0.0469816 -0.0392501 0.0045119 0.0075559 0.0522723 0.0622828 0.0968148 0.1018496 0.2188113 0.2202265 0.2376021 0.2465342 0.2886181 0.2914596 0.3277872 0.3330238 0.3599435 0.3665477 0.4337484 0.4382595 0.4975182 0.5046587 0.7171605 0.7226752 0.7693322 0.7731606 0.8158671 0.8203321 0.8353758 0.8379348 0.8547084 0.8621198 0.9042911 0.9178449 0.9840326 1.0101419 1.0716296 1.0878041 1.1327873 1.1391826 1.2121458 1.2263442 1.3247914 1.3448493 1.3710429 1.3907515 1.4849317 1.5272931 1.5653415 1.5813374 1.6164968 1.6274043 1.6734590 1.6993754 1.7426424 1.7592138 1.8298612 1.8454045 1.8658779 1.8818299 1.8995021 1.9161998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 520.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 855.432 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.25000 634 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904641 -3.4899547 -3.4849858 -3.4844826 -3.4805933 -3.4804808 -2.5388837 -2.5386674 -2.1097155 -2.1097012 -2.1090979 -2.1090916 -2.1087805 -2.1087777 -2.1086085 -2.1085839 -2.1070912 -2.1070781 -1.3696385 -1.3656001 -1.1472126 -1.1464212 -1.1443738 -1.1435870 -1.1179766 -1.1157173 -0.3348031 -0.3259785 -0.0474835 -0.0396420 0.0047624 0.0076577 0.0522748 0.0622760 0.0976434 0.1024809 0.2180301 0.2195817 0.2377312 0.2464923 0.2886369 0.2915209 0.3278579 0.3331317 0.3598939 0.3664889 0.4331496 0.4376214 0.4977515 0.5051113 0.7220890 0.7288587 0.7704124 0.7748758 0.8107398 0.8160796 0.8390844 0.8404575 0.8556612 0.8623939 0.9001391 0.9129617 0.9631378 0.9939345 1.0772591 1.0978395 1.1361199 1.1453503 1.2221033 1.2463273 1.3223930 1.3463828 1.3797154 1.3912672 1.4913832 1.5211424 1.5452764 1.5685375 1.6028160 1.6199741 1.6780978 1.6988346 1.7422112 1.7584326 1.8109675 1.8246384 1.8851439 1.8990979 1.9177811 1.9310130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 533.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.907 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.33333 635 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904644 -3.4899545 -3.4849857 -3.4844827 -3.4805934 -3.4804813 -2.5388840 -2.5386674 -2.1097157 -2.1097031 -2.1090966 -2.1090920 -2.1087833 -2.1087614 -2.1086054 -2.1085877 -2.1070951 -2.1070898 -1.3696378 -1.3656002 -1.1472166 -1.1464245 -1.1443674 -1.1435875 -1.1179769 -1.1157172 -0.3347384 -0.3259800 -0.0479767 -0.0400316 0.0050078 0.0077483 0.0522788 0.0622696 0.0984859 0.1031126 0.2172428 0.2189220 0.2378609 0.2464558 0.2886549 0.2915831 0.3279274 0.3332376 0.3598481 0.3664306 0.4325640 0.4370010 0.4979679 0.5055274 0.7281645 0.7359247 0.7713840 0.7764468 0.8044029 0.8105779 0.8436351 0.8449091 0.8566218 0.8626512 0.8944104 0.9051383 0.9493593 0.9819066 1.0801409 1.1020866 1.1377619 1.1491126 1.2371280 1.2673600 1.3247044 1.3520642 1.3847753 1.3884018 1.4902261 1.5182868 1.5203725 1.5533399 1.5975801 1.6204344 1.6858006 1.6980083 1.7411511 1.7520240 1.7927131 1.7961078 1.9102130 1.9217169 1.9338483 1.9573991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 997.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 525.751 Mflops Seclr4(Backtransform (CPU)) : 0.020 851.512 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.46429 0.41667 636 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904638 -3.4899534 -3.4849859 -3.4844826 -3.4805925 -3.4804815 -2.5388840 -2.5386670 -2.1097127 -2.1096994 -2.1090914 -2.1090865 -2.1087678 -2.1087564 -2.1085898 -2.1085823 -2.1070946 -2.1070856 -1.3696363 -1.3656000 -1.1472176 -1.1464242 -1.1443631 -1.1435799 -1.1179757 -1.1157182 -0.3346903 -0.3259810 -0.0483313 -0.0403120 0.0051869 0.0078106 0.0522811 0.0622651 0.0991150 0.1035756 0.2166636 0.2184296 0.2379577 0.2464365 0.2886729 0.2916331 0.3279818 0.3333178 0.3598126 0.3663887 0.4321427 0.4365567 0.4981259 0.5058127 0.7337727 0.7420516 0.7722466 0.7770576 0.7990703 0.8053370 0.8467270 0.8518148 0.8573482 0.8622935 0.8881397 0.8972337 0.9425484 0.9748040 1.0814704 1.1038638 1.1385335 1.1497750 1.2503219 1.2827455 1.3336187 1.3611073 1.3760980 1.3905498 1.4805970 1.4957011 1.5234904 1.5452018 1.5968768 1.6226797 1.6977414 1.7003447 1.7306182 1.7392740 1.7747773 1.7893794 1.9273841 1.9410287 1.9497065 1.9814564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1059.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1390.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 549.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 859.360 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.46429 0.50000 637 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904639 -3.4899536 -3.4849856 -3.4844831 -3.4805936 -3.4804817 -2.5388843 -2.5386674 -2.1097115 -2.1096988 -2.1090948 -2.1090889 -2.1087794 -2.1087665 -2.1085976 -2.1085961 -2.1070989 -2.1070985 -1.3696367 -1.3656004 -1.1472189 -1.1464285 -1.1443655 -1.1435847 -1.1179771 -1.1157194 -0.3346727 -0.3259818 -0.0484613 -0.0404169 0.0052497 0.0078318 0.0522822 0.0622615 0.0993467 0.1037450 0.2164490 0.2182463 0.2379938 0.2464290 0.2886745 0.2916485 0.3280008 0.3333420 0.3597988 0.3663648 0.4319921 0.4363927 0.4981786 0.5059122 0.7361469 0.7445928 0.7728571 0.7766859 0.7971423 0.8028918 0.8479342 0.8573567 0.8577968 0.8596903 0.8849599 0.8938750 0.9405904 0.9724896 1.0818250 1.1043563 1.1387920 1.1496035 1.2552954 1.2878885 1.3439940 1.3608852 1.3709990 1.3918005 1.4762917 1.4843530 1.5264694 1.5426305 1.5971709 1.6236532 1.7032476 1.7097053 1.7209571 1.7272058 1.7694588 1.7892197 1.9358140 1.9418804 1.9640276 1.9949560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 997.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 525.751 Mflops Seclr4(Backtransform (CPU)) : 0.030 567.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.00000 638 MATRIX SIZE 870 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4902272 -3.4902272 -3.4847175 -3.4847175 -3.4805372 -3.4805372 -2.5387649 -2.5387649 -2.1097039 -2.1097039 -2.1090973 -2.1090973 -2.1087818 -2.1087818 -2.1085898 -2.1085898 -2.1070925 -2.1070925 -1.3677237 -1.3677237 -1.1468028 -1.1468028 -1.1440041 -1.1440041 -1.1167737 -1.1167737 -0.3299268 -0.3299268 -0.0429895 -0.0429895 0.0059657 0.0059657 0.0575557 0.0575557 0.0975665 0.0975665 0.2208005 0.2208005 0.2427642 0.2427642 0.2896238 0.2896238 0.3298505 0.3298505 0.3631553 0.3631553 0.4354352 0.4354352 0.5006299 0.5006299 0.7152038 0.7152038 0.7700447 0.7700447 0.8205867 0.8205867 0.8348643 0.8348643 0.8581986 0.8581986 0.9136272 0.9136272 1.0350611 1.0350611 1.0525129 1.0525129 1.1304247 1.1304247 1.2068389 1.2068389 1.3435437 1.3435437 1.3702320 1.3702320 1.5180986 1.5180986 1.5779769 1.5779769 1.6414559 1.6414559 1.6766147 1.6766147 1.7530013 1.7530013 1.8209691 1.8209691 1.8760045 1.8760045 1.9188911 1.9188911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 941.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1476.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 509.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 843.700 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.08333 639 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902274 -3.4902274 -3.4847173 -3.4847173 -3.4805365 -3.4805365 -2.5387647 -2.5387647 -2.1097052 -2.1097052 -2.1090959 -2.1090959 -2.1087700 -2.1087700 -2.1085793 -2.1085793 -2.1070753 -2.1070753 -1.3677231 -1.3677231 -1.1468018 -1.1468018 -1.1439990 -1.1439990 -1.1167726 -1.1167726 -0.3299179 -0.3299179 -0.0431170 -0.0431170 0.0060201 0.0060201 0.0575571 0.0575571 0.0977624 0.0977624 0.2206163 0.2206163 0.2427760 0.2427760 0.2896350 0.2896350 0.3298784 0.3298784 0.3631440 0.3631440 0.4352634 0.4352634 0.5007238 0.5007238 0.7164863 0.7164863 0.7703992 0.7703992 0.8199413 0.8199413 0.8352954 0.8352954 0.8583227 0.8583227 0.9128210 0.9128210 1.0187878 1.0187878 1.0659948 1.0659948 1.1321728 1.1321728 1.2099344 1.2099344 1.3406538 1.3406538 1.3742329 1.3742329 1.5187259 1.5187259 1.5768887 1.5768887 1.6313568 1.6313568 1.6783599 1.6783599 1.7515432 1.7515432 1.8309091 1.8309091 1.8744762 1.8744762 1.9125981 1.9125981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 526.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.16667 640 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902277 -3.4902277 -3.4847176 -3.4847176 -3.4805374 -3.4805374 -2.5387651 -2.5387651 -2.1097080 -2.1097080 -2.1090974 -2.1090974 -2.1087852 -2.1087852 -2.1085900 -2.1085900 -2.1070875 -2.1070875 -1.3677239 -1.3677239 -1.1468071 -1.1468071 -1.1440010 -1.1440010 -1.1167756 -1.1167756 -0.3298933 -0.3298933 -0.0434624 -0.0434624 0.0061593 0.0061593 0.0575555 0.0575555 0.0982956 0.0982956 0.2201017 0.2201017 0.2428026 0.2428026 0.2896629 0.2896629 0.3299411 0.3299411 0.3630964 0.3630964 0.4347904 0.4347904 0.5009664 0.5009664 0.7201298 0.7201298 0.7713177 0.7713177 0.8175255 0.8175255 0.8368798 0.8368798 0.8585542 0.8585542 0.9101904 0.9101904 0.9969489 0.9969489 1.0796660 1.0796660 1.1364376 1.1364376 1.2197016 1.2197016 1.3360761 1.3360761 1.3818063 1.3818063 1.5199352 1.5199352 1.5734128 1.5734128 1.6093809 1.6093809 1.6803904 1.6803904 1.7505112 1.7505112 1.8394512 1.8394512 1.8746204 1.8746204 1.9121513 1.9121513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 523.120 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.25000 641 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902276 -3.4902276 -3.4847174 -3.4847174 -3.4805370 -3.4805370 -2.5387650 -2.5387650 -2.1097082 -2.1097082 -2.1090965 -2.1090965 -2.1087826 -2.1087826 -2.1085926 -2.1085926 -2.1070922 -2.1070922 -1.3677237 -1.3677237 -1.1468106 -1.1468106 -1.1439971 -1.1439971 -1.1167762 -1.1167762 -0.3298598 -0.3298598 -0.0439278 -0.0439278 0.0063478 0.0063478 0.0575550 0.0575550 0.0990326 0.0990326 0.2193909 0.2193909 0.2428471 0.2428471 0.2897039 0.2897039 0.3300282 0.3300282 0.3630415 0.3630415 0.4341692 0.4341692 0.5012877 0.5012877 0.7257582 0.7257582 0.7724916 0.7724916 0.8131066 0.8131066 0.8402908 0.8402908 0.8588920 0.8588920 0.9055078 0.9055078 0.9782741 0.9782741 1.0874709 1.0874709 1.1406035 1.1406035 1.2359504 1.2359504 1.3342935 1.3342935 1.3878258 1.3878258 1.5184360 1.5184360 1.5667880 1.5667880 1.5895569 1.5895569 1.6823815 1.6823815 1.7513082 1.7513082 1.8166864 1.8166864 1.8997343 1.8997343 1.9251245 1.9251245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 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) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 529.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.33333 642 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902271 -3.4902271 -3.4847171 -3.4847171 -3.4805373 -3.4805373 -2.5387649 -2.5387649 -2.1097080 -2.1097080 -2.1090848 -2.1090848 -2.1087668 -2.1087668 -2.1086001 -2.1086001 -2.1070943 -2.1070943 -1.3677225 -1.3677225 -1.1468109 -1.1468109 -1.1439922 -1.1439922 -1.1167772 -1.1167772 -0.3298263 -0.3298263 -0.0443859 -0.0443859 0.0065283 0.0065283 0.0575553 0.0575553 0.0997777 0.0997777 0.2186682 0.2186682 0.2428964 0.2428964 0.2897452 0.2897452 0.3301183 0.3301183 0.3629861 0.3629861 0.4335641 0.4335641 0.5015884 0.5015884 0.7324242 0.7324242 0.7735701 0.7735701 0.8073287 0.8073287 0.8453266 0.8453266 0.8591569 0.8591569 0.8988732 0.8988732 0.9649627 0.9649627 1.0912318 1.0912318 1.1429338 1.1429338 1.2543782 1.2543782 1.3381992 1.3381992 1.3890844 1.3890844 1.5077537 1.5077537 1.5617132 1.5617132 1.5799427 1.5799427 1.6866774 1.6866774 1.7487322 1.7487322 1.7921062 1.7921062 1.9276195 1.9276195 1.9446665 1.9446665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 515.954 Mflops Seclr4(Backtransform (CPU)) : 0.030 565.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.41667 643 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4902265 -3.4902265 -3.4847174 -3.4847174 -3.4805364 -3.4805364 -2.5387648 -2.5387648 -2.1097072 -2.1097072 -2.1090906 -2.1090906 -2.1087595 -2.1087595 -2.1085808 -2.1085808 -2.1070830 -2.1070830 -1.3677218 -1.3677218 -1.1468135 -1.1468135 -1.1439847 -1.1439847 -1.1167758 -1.1167758 -0.3298013 -0.3298013 -0.0447160 -0.0447160 0.0066583 0.0066583 0.0575543 0.0575543 0.1003286 0.1003286 0.2181337 0.2181337 0.2429362 0.2429362 0.2897769 0.2897769 0.3301873 0.3301873 0.3629429 0.3629429 0.4331271 0.4331271 0.5017957 0.5017957 0.7383601 0.7383601 0.7742537 0.7742537 0.8019389 0.8019389 0.8507496 0.8507496 0.8592346 0.8592346 0.8920183 0.8920183 0.9574845 0.9574845 1.0928823 1.0928823 1.1437620 1.1437620 1.2679569 1.2679569 1.3496555 1.3496555 1.3831571 1.3831571 1.4926745 1.4926745 1.5635773 1.5635773 1.5752290 1.5752290 1.6956194 1.6956194 1.7346271 1.7346271 1.7813280 1.7813280 1.9481054 1.9481054 1.9660992 1.9660992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 543.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.50000 0.50000 644 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4902270 -3.4902270 -3.4847177 -3.4847177 -3.4805376 -3.4805376 -2.5387654 -2.5387654 -2.1097059 -2.1097059 -2.1090948 -2.1090948 -2.1087814 -2.1087814 -2.1085976 -2.1085976 -2.1070989 -2.1070989 -1.3677231 -1.3677231 -1.1468169 -1.1468169 -1.1439926 -1.1439926 -1.1167778 -1.1167778 -0.3297926 -0.3297926 -0.0448389 -0.0448389 0.0067019 0.0067019 0.0575529 0.0575529 0.1005304 0.1005304 0.2179333 0.2179333 0.2429515 0.2429515 0.2897845 0.2897845 0.3302035 0.3302035 0.3629225 0.3629225 0.4329656 0.4329656 0.5018651 0.5018651 0.7408254 0.7408254 0.7744577 0.7744577 0.7995890 0.7995890 0.8534632 0.8534632 0.8589696 0.8589696 0.8887524 0.8887524 0.9551440 0.9551440 1.0933093 1.0933093 1.1438974 1.1438974 1.2725706 1.2725706 1.3618222 1.3618222 1.3736412 1.3736412 1.4859767 1.4859767 1.5660737 1.5660737 1.5728274 1.5728274 1.7055018 1.7055018 1.7205810 1.7205810 1.7797209 1.7797209 1.9557151 1.9557151 1.9820556 1.9820556 1.9957654 1.9957654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 543.643 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.011 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.28571 0.00000 645 MATRIX SIZE 878 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910912 -3.4885904 -3.4863133 -3.4838447 -3.4808149 -3.4802660 -2.5395325 -2.5384681 -2.1098076 -2.1097099 -2.1091192 -2.1091102 -2.1087451 -2.1087398 -2.1085906 -2.1085708 -2.1071175 -2.1070789 -1.3754429 -1.3552953 -1.1487503 -1.1452704 -1.1451114 -1.1420564 -1.1239118 -1.1129533 -0.3619853 -0.3206736 -0.0543861 -0.0170631 -0.0042296 0.0101702 0.0274928 0.0759527 0.1070657 0.1380885 0.1983899 0.2053410 0.2181241 0.2559061 0.2761967 0.3183882 0.3214624 0.3513671 0.3623381 0.3728691 0.4480726 0.4704816 0.4860090 0.5180598 0.7080597 0.7181066 0.7624812 0.7709439 0.8287742 0.8320157 0.8322840 0.8343517 0.8584482 0.8613828 0.8882911 0.9869766 0.9873545 1.0176486 1.0188926 1.0776131 1.1601668 1.1762175 1.1767699 1.2044432 1.2190170 1.2258554 1.3455722 1.4079263 1.4729894 1.5699574 1.5748030 1.5898599 1.6336441 1.6425066 1.6664080 1.6862745 1.7316641 1.7676375 1.7846894 1.8359692 1.8838414 1.9027378 1.9601479 1.9691092 1.9706977 1.9709594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 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) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1257.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1306.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 552.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.358 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.28571 0.08333 646 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910909 -3.4885904 -3.4863128 -3.4838449 -3.4808164 -3.4802658 -2.5395322 -2.5384682 -2.1098063 -2.1097038 -2.1091188 -2.1091061 -2.1087491 -2.1087410 -2.1085918 -2.1085700 -2.1071240 -2.1071087 -1.3754436 -1.3552956 -1.1487531 -1.1452699 -1.1451087 -1.1420570 -1.1239116 -1.1129543 -0.3619658 -0.3206853 -0.0544865 -0.0170339 -0.0042313 0.0101298 0.0275036 0.0759283 0.1072514 0.1383070 0.1976858 0.2059059 0.2179622 0.2557657 0.2761855 0.3184225 0.3215078 0.3514342 0.3623379 0.3728614 0.4477765 0.4705531 0.4858241 0.5185611 0.7072107 0.7206208 0.7637460 0.7719965 0.8249445 0.8310585 0.8320830 0.8361331 0.8590314 0.8618477 0.8875767 0.9703473 0.9880886 1.0034543 1.0492167 1.0778404 1.1594243 1.1732674 1.1783938 1.2027248 1.2059958 1.2446563 1.3478701 1.4124222 1.4692338 1.5541894 1.5730674 1.5981112 1.6258841 1.6462252 1.6691797 1.6905474 1.7322285 1.7611761 1.7896175 1.8354216 1.8788415 1.8917069 1.9525213 1.9685229 1.9762183 1.9819089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 884 allocate HS 6.0 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 884 128 allocate hpanel 0.9 MB dimensions 884 128 allocate spanelus 0.9 MB dimensions 884 128 allocate slen 0.9 MB dimensions 884 128 allocate x2 0.9 MB dimensions 884 128 allocate legendre 11.2 MB dimensions 884 13 128 allocate al,bl (row) 0.3 MB dimensions 884 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 884 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1046.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.28571 0.16667 647 MATRIX SIZE 884 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910908 -3.4885915 -3.4863129 -3.4838449 -3.4808170 -3.4802665 -2.5395324 -2.5384683 -2.1098059 -2.1097056 -2.1091197 -2.1091044 -2.1087524 -2.1087506 -2.1086073 -2.1085911 -2.1071349 -2.1071211 -1.3754441 -1.3552955 -1.1487594 -1.1452710 -1.1451038 -1.1420657 -1.1239099 -1.1129557 -0.3619126 -0.3207174 -0.0547643 -0.0169568 -0.0042280 0.0100146 0.0275276 0.0758617 0.1077629 0.1389070 0.1960995 0.2071145 0.2175125 0.2553781 0.2761526 0.3185124 0.3216266 0.3516287 0.3623341 0.3728577 0.4469771 0.4707366 0.4853254 0.5199268 0.7062759 0.7266916 0.7670292 0.7750109 0.8175719 0.8284203 0.8309948 0.8381054 0.8605282 0.8630962 0.8856297 0.9413178 0.9911477 0.9984681 1.0630835 1.0972899 1.1572034 1.1677120 1.1798132 1.1967227 1.1988390 1.2689269 1.3553286 1.4246926 1.4590015 1.5272021 1.5685370 1.6009279 1.6154612 1.6502362 1.6757189 1.6975210 1.7364549 1.7478339 1.8029673 1.8252275 1.8741951 1.8753309 1.9239461 1.9718024 1.9894936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 881 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 881 128 allocate hpanel 0.9 MB dimensions 881 128 allocate spanelus 0.9 MB dimensions 881 128 allocate slen 0.9 MB dimensions 881 128 allocate x2 0.9 MB dimensions 881 128 allocate legendre 11.2 MB dimensions 881 13 128 allocate al,bl (row) 0.3 MB dimensions 881 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 881 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1424.579 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1314.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 569.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.28571 0.25000 648 MATRIX SIZE 881 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910914 -3.4885913 -3.4863131 -3.4838443 -3.4808158 -3.4802660 -2.5395320 -2.5384681 -2.1098021 -2.1097203 -2.1091210 -2.1091063 -2.1087351 -2.1087276 -2.1086081 -2.1085852 -2.1071253 -2.1070922 -1.3754440 -1.3552936 -1.1487649 -1.1452754 -1.1450900 -1.1420605 -1.1239060 -1.1129534 -0.3618397 -0.3207607 -0.0551380 -0.0168572 -0.0042159 0.0098598 0.0275615 0.0757754 0.1084747 0.1397367 0.1943183 0.2083693 0.2168917 0.2548557 0.2761129 0.3186508 0.3217969 0.3518994 0.3623338 0.3728676 0.4459168 0.4709636 0.4846536 0.5217710 0.7066864 0.7348292 0.7713208 0.7796500 0.8085077 0.8244861 0.8297040 0.8390669 0.8627155 0.8648090 0.8827568 0.9148304 0.9936514 0.9955654 1.0584228 1.1352920 1.1544697 1.1597511 1.1812695 1.1930558 1.1949063 1.2893911 1.3698842 1.4418317 1.4455734 1.4987791 1.5626640 1.5822318 1.6150699 1.6527785 1.6816875 1.7036160 1.7358038 1.7467245 1.8086316 1.8196278 1.8581895 1.8691007 1.9047103 1.9778971 1.9814249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 883 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 883 128 allocate hpanel 0.9 MB dimensions 883 128 allocate spanelus 0.9 MB dimensions 883 128 allocate slen 0.9 MB dimensions 883 128 allocate x2 0.9 MB dimensions 883 128 allocate legendre 11.2 MB dimensions 883 13 128 allocate al,bl (row) 0.3 MB dimensions 883 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 883 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 917.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1529.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 463.613 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.758 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.28571 0.33333 649 MATRIX SIZE 883 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910910 -3.4885913 -3.4863137 -3.4838436 -3.4808171 -3.4802660 -2.5395322 -2.5384679 -2.1097857 -2.1097168 -2.1091272 -2.1091050 -2.1087499 -2.1087288 -2.1086267 -2.1085752 -2.1071373 -2.1071062 -1.3754444 -1.3552934 -1.1487748 -1.1452748 -1.1450822 -1.1420708 -1.1238986 -1.1129573 -0.3617656 -0.3208046 -0.0555061 -0.0167659 -0.0042078 0.0097069 0.0275931 0.0756920 0.1092039 0.1405756 0.1927539 0.2093849 0.2162568 0.2543397 0.2760668 0.3187851 0.3219627 0.3521640 0.3623378 0.3728656 0.4448761 0.4711755 0.4839993 0.5235652 0.7083454 0.7438098 0.7753239 0.7852465 0.7988081 0.8196702 0.8282934 0.8390197 0.8654724 0.8665922 0.8793640 0.8936919 0.9889907 1.0001931 1.0526919 1.1511835 1.1519522 1.1715979 1.1829198 1.1917553 1.1957827 1.2965994 1.3930980 1.4356901 1.4601550 1.4727777 1.5518393 1.5564174 1.6164955 1.6516330 1.6827184 1.7150078 1.7278646 1.7586109 1.7987600 1.8219001 1.8449887 1.8573161 1.9061455 1.9685565 1.9836322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1257.688 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1331.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 413.486 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.28571 0.28571 0.41667 650 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910910 -3.4885912 -3.4863136 -3.4838432 -3.4808162 -3.4802658 -2.5395320 -2.5384674 -2.1097845 -2.1097155 -2.1091267 -2.1091006 -2.1087232 -2.1087179 -2.1086262 -2.1085656 -2.1071211 -2.1071046 -1.3754406 -1.3552931 -1.1487779 -1.1452746 -1.1450721 -1.1420705 -1.1238952 -1.1129536 -0.3617121 -0.3208369 -0.0557711 -0.0167024 -0.0041957 0.0095967 0.0276177 0.0756298 0.1097492 0.1411966 0.1916893 0.2100391 0.2157855 0.2539700 0.2760389 0.3188892 0.3220835 0.3523637 0.3623376 0.3728699 0.4441361 0.4713207 0.4835291 0.5248609 0.7104990 0.7515537 0.7787570 0.7901845 0.7905306 0.8149906 0.8271661 0.8384119 0.8683956 0.8686058 0.8757637 0.8797165 0.9855865 1.0037965 1.0487084 1.1446051 1.1503814 1.1847385 1.1849975 1.1892471 1.2210223 1.2856881 1.4168385 1.4407593 1.4534474 1.4752185 1.5155185 1.5507638 1.6178230 1.6486679 1.6804804 1.7219892 1.7322378 1.7681661 1.7974669 1.8015304 1.8412906 1.8505659 1.9205838 1.9545409 1.9869654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1479.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 381.622 Mflops Seclr4(Backtransform (CPU)) : 0.020 892.933 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.28571 0.28571 0.50000 651 MATRIX SIZE 886 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910907 -3.4885918 -3.4863137 -3.4838447 -3.4808166 -3.4802667 -2.5395318 -2.5384685 -2.1097983 -2.1097087 -2.1091532 -2.1091212 -2.1087452 -2.1087401 -2.1086344 -2.1085611 -2.1071377 -2.1071333 -1.3754411 -1.3552966 -1.1487835 -1.1452758 -1.1450735 -1.1420818 -1.1239087 -1.1129530 -0.3616930 -0.3208489 -0.0558668 -0.0166835 -0.0041940 0.0095552 0.0276257 0.0755982 0.1099478 0.1414256 0.1913113 0.2102598 0.2156091 0.2538359 0.2760197 0.3189198 0.3221225 0.3524313 0.3623306 0.3728690 0.4438644 0.4713730 0.4833603 0.5253234 0.7114595 0.7547648 0.7825377 0.7837977 0.7930984 0.8126197 0.8267008 0.8379576 0.8698528 0.8718847 0.8721701 0.8740433 0.9843222 1.0052044 1.0471998 1.1420994 1.1497856 1.1861846 1.1862223 1.1875482 1.2465763 1.2674980 1.4301104 1.4330491 1.4728516 1.4813777 1.4817724 1.5481501 1.6182742 1.6472150 1.6792062 1.7191533 1.7442326 1.7755138 1.7779968 1.8081475 1.8306612 1.8531901 1.9358931 1.9407521 1.9879011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 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) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 712.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 564.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.517 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.32143 0.00000 652 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911114 -3.4889759 -3.4859395 -3.4838339 -3.4807740 -3.4803048 -2.5393652 -2.5384571 -2.1097768 -2.1097052 -2.1091212 -2.1091120 -2.1087610 -2.1087544 -2.1085925 -2.1085732 -2.1071086 -2.1070921 -1.3747626 -1.3576708 -1.1487151 -1.1455891 -1.1451513 -1.1423006 -1.1222993 -1.1129632 -0.3553397 -0.3193229 -0.0552508 -0.0234685 -0.0013973 0.0109213 0.0339748 0.0758434 0.1021162 0.1280645 0.2036395 0.2129194 0.2197882 0.2548729 0.2792523 0.3110483 0.3189488 0.3461916 0.3602804 0.3732755 0.4396977 0.4674643 0.4791047 0.5134007 0.7075481 0.7171591 0.7614853 0.7741561 0.8303385 0.8305177 0.8343027 0.8375054 0.8528669 0.8623079 0.8891238 0.9718506 1.0003714 1.0138004 1.0288274 1.0769532 1.1661909 1.1722144 1.2037890 1.2102179 1.2326993 1.2420986 1.3323440 1.4105495 1.4538066 1.5655177 1.5770369 1.6269958 1.6392878 1.6405908 1.6851409 1.6887721 1.7366471 1.7616759 1.8113268 1.8367103 1.8952057 1.9030049 1.9230366 1.9522280 1.9693850 1.9804143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 537.172 Mflops Seclr4(Backtransform (CPU)) : 0.010 1773.033 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.32143 0.08333 653 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911113 -3.4889765 -3.4859389 -3.4838345 -3.4807745 -3.4803045 -2.5393650 -2.5384572 -2.1097904 -2.1097015 -2.1091326 -2.1091022 -2.1087609 -2.1087474 -2.1085924 -2.1085655 -2.1071186 -2.1070932 -1.3747625 -1.3576720 -1.1487176 -1.1455892 -1.1451458 -1.1422994 -1.1223044 -1.1129627 -0.3553138 -0.3193412 -0.0553662 -0.0234552 -0.0013833 0.0108772 0.0339867 0.0758149 0.1023512 0.1282728 0.2031448 0.2132431 0.2196266 0.2547492 0.2792408 0.3110749 0.3189820 0.3462574 0.3602775 0.3732731 0.4394580 0.4674407 0.4789896 0.5137733 0.7071034 0.7196498 0.7627400 0.7750295 0.8259914 0.8303428 0.8361065 0.8369015 0.8536360 0.8626858 0.8884214 0.9705185 0.9839360 1.0037760 1.0589048 1.0750701 1.1640040 1.1707815 1.2034446 1.2072596 1.2284133 1.2553211 1.3350271 1.4151097 1.4506944 1.5528758 1.5774352 1.6239458 1.6336346 1.6468239 1.6896105 1.6920891 1.7353512 1.7589341 1.8101839 1.8374839 1.8881622 1.9037422 1.9239053 1.9477216 1.9673245 1.9799175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1925.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1260.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 900.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.32143 0.16667 654 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911117 -3.4889771 -3.4859392 -3.4838343 -3.4807749 -3.4803052 -2.5393652 -2.5384574 -2.1097907 -2.1097133 -2.1091376 -2.1091095 -2.1087662 -2.1087640 -2.1085956 -2.1085919 -2.1071344 -2.1071198 -1.3747635 -1.3576720 -1.1487252 -1.1455931 -1.1451445 -1.1423084 -1.1223030 -1.1129649 -0.3552429 -0.3193915 -0.0556820 -0.0234219 -0.0013418 0.0107515 0.0340139 0.0757429 0.1029997 0.1288421 0.2019059 0.2139995 0.2191822 0.2544084 0.2792117 0.3111481 0.3190671 0.3464373 0.3602738 0.3732699 0.4387943 0.4673500 0.4786909 0.5147795 0.7071575 0.7256580 0.7660416 0.7775674 0.8186772 0.8285860 0.8343447 0.8386168 0.8552134 0.8636782 0.8863991 0.9483734 0.9750782 1.0037270 1.0683299 1.0985300 1.1575469 1.1687357 1.1954758 1.2094630 1.2262296 1.2768469 1.3436455 1.4275833 1.4420279 1.5266094 1.5740674 1.6094917 1.6351314 1.6499274 1.6947442 1.6997057 1.7381919 1.7517266 1.8081119 1.8357181 1.8808836 1.9047874 1.9160719 1.9277406 1.9775239 1.9915701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 885 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 885 128 allocate hpanel 0.9 MB dimensions 885 128 allocate spanelus 0.9 MB dimensions 885 128 allocate slen 0.9 MB dimensions 885 128 allocate x2 0.9 MB dimensions 885 128 allocate legendre 11.2 MB dimensions 885 13 128 allocate al,bl (row) 0.3 MB dimensions 885 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 885 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1100.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1474.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 560.125 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.918 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.32143 0.25000 655 MATRIX SIZE 885 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911114 -3.4889776 -3.4859399 -3.4838344 -3.4807741 -3.4803052 -2.5393648 -2.5384577 -2.1097908 -2.1097137 -2.1091413 -2.1091204 -2.1087634 -2.1087491 -2.1086192 -2.1085859 -2.1071273 -2.1070936 -1.3747642 -1.3576718 -1.1487342 -1.1455946 -1.1451333 -1.1423045 -1.1223022 -1.1129673 -0.3551454 -0.3194599 -0.0561041 -0.0233825 -0.0012810 0.0105835 0.0340512 0.0756455 0.1039037 0.1296243 0.2003807 0.2148410 0.2185800 0.2539548 0.2791718 0.3112546 0.3191950 0.3466942 0.3602673 0.3732661 0.4379019 0.4671987 0.4783243 0.5161082 0.7088519 0.7337004 0.7704584 0.7814022 0.8097871 0.8257789 0.8319566 0.8397281 0.8570580 0.8654009 0.8836001 0.9208785 0.9742943 1.0056667 1.0611784 1.1348814 1.1505745 1.1663115 1.1899073 1.2123736 1.2256696 1.2963039 1.3601925 1.4301332 1.4450173 1.4966557 1.5682380 1.5858339 1.6360631 1.6514952 1.6965575 1.7067238 1.7420450 1.7508138 1.8032610 1.8382864 1.8664392 1.8941592 1.9054014 1.9322909 1.9794567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 550.684 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.32143 0.33333 656 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911114 -3.4889770 -3.4859398 -3.4838336 -3.4807745 -3.4803044 -2.5393649 -2.5384569 -2.1097723 -2.1097034 -2.1091265 -2.1091182 -2.1087483 -2.1087436 -2.1086207 -2.1085746 -2.1071124 -2.1071005 -1.3747617 -1.3576706 -1.1487395 -1.1455946 -1.1451192 -1.1423109 -1.1222930 -1.1129645 -0.3550471 -0.3195287 -0.0565176 -0.0233474 -0.0012229 0.0104205 0.0340901 0.0755531 0.1048275 0.1304119 0.1989663 0.2155068 0.2180157 0.2535113 0.2791357 0.3113653 0.3193243 0.3469437 0.3602742 0.3732623 0.4370386 0.4670170 0.4780064 0.5173761 0.7119748 0.7424246 0.7748553 0.7858285 0.8006368 0.8223496 0.8296924 0.8397602 0.8589311 0.8676268 0.8803621 0.8985698 0.9728120 1.0093122 1.0544500 1.1385553 1.1601245 1.1703473 1.1945445 1.2148303 1.2277902 1.3044658 1.3848197 1.4212415 1.4617732 1.4705203 1.5524845 1.5631394 1.6356228 1.6496112 1.7045217 1.7097748 1.7319842 1.7643097 1.8040557 1.8320954 1.8489862 1.8853402 1.9096765 1.9352057 1.9747145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1131.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1414.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 548.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.32143 0.41667 657 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911116 -3.4889771 -3.4859398 -3.4838329 -3.4807742 -3.4803054 -2.5393648 -2.5384567 -2.1097679 -2.1097014 -2.1091234 -2.1091125 -2.1087446 -2.1087388 -2.1086280 -2.1085600 -2.1071209 -2.1071075 -1.3747602 -1.3576704 -1.1487435 -1.1455949 -1.1451145 -1.1423156 -1.1222875 -1.1129637 -0.3549752 -0.3195798 -0.0568186 -0.0233279 -0.0011773 0.0102961 0.0341173 0.0754886 0.1055180 0.1309925 0.1979728 0.2158636 0.2176680 0.2531918 0.2791094 0.3114408 0.3194113 0.3471274 0.3602760 0.3732661 0.4364133 0.4668552 0.4777970 0.5182700 0.7152699 0.7496685 0.7788238 0.7884554 0.7936342 0.8191448 0.8279927 0.8390278 0.8608747 0.8700408 0.8767767 0.8838372 0.9712098 1.0131047 1.0496736 1.1320797 1.1589872 1.1763576 1.2090447 1.2163321 1.2423935 1.2955834 1.4026210 1.4329244 1.4463856 1.4787839 1.5171469 1.5567875 1.6353018 1.6460129 1.7054378 1.7191977 1.7270170 1.7738479 1.7999052 1.8201647 1.8479794 1.8774772 1.9132505 1.9404719 1.9695033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 914.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 568.223 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.32143 0.50000 658 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911113 -3.4889774 -3.4859398 -3.4838331 -3.4807749 -3.4803057 -2.5393648 -2.5384570 -2.1097681 -2.1096985 -2.1091262 -2.1091119 -2.1087479 -2.1087477 -2.1086334 -2.1085765 -2.1071251 -2.1071250 -1.3747608 -1.3576698 -1.1487469 -1.1455945 -1.1451145 -1.1423218 -1.1222890 -1.1129644 -0.3549492 -0.3195987 -0.0569265 -0.0233230 -0.0011628 0.0102514 0.0341271 0.0754635 0.1057730 0.1312052 0.1976154 0.2159505 0.2175720 0.2530774 0.2790977 0.3114657 0.3194428 0.3471901 0.3602754 0.3732603 0.4361871 0.4667913 0.4777277 0.5185856 0.7167350 0.7525323 0.7833041 0.7841101 0.7932831 0.8177023 0.8273682 0.8385124 0.8621261 0.8717168 0.8738172 0.8789728 0.9705297 1.0147113 1.0478897 1.1294918 1.1582565 1.1771112 1.2128809 1.2164451 1.2672017 1.2752811 1.4069414 1.4350594 1.4617545 1.4730065 1.4980698 1.5540286 1.6353183 1.6442513 1.7042862 1.7180025 1.7350634 1.7775187 1.7862353 1.8334180 1.8373282 1.8758993 1.9134071 1.9451144 1.9663504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 896.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 539.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.35714 0.00000 659 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910847 -3.4893439 -3.4855837 -3.4838686 -3.4807298 -3.4803464 -2.5392011 -2.5384608 -2.1097591 -2.1096892 -2.1091122 -2.1091009 -2.1087729 -2.1087621 -2.1085929 -2.1085694 -2.1070997 -2.1070881 -1.3739084 -1.3600428 -1.1485498 -1.1458774 -1.1451173 -1.1425970 -1.1207805 -1.1131645 -0.3486271 -0.3186525 -0.0553377 -0.0294371 0.0011885 0.0113267 0.0403422 0.0748333 0.0977206 0.1182928 0.2092839 0.2194233 0.2224779 0.2539761 0.2823365 0.3035036 0.3180906 0.3408872 0.3586542 0.3734475 0.4328355 0.4573578 0.4795696 0.5088883 0.7079923 0.7167838 0.7621870 0.7758612 0.8293528 0.8298561 0.8343849 0.8419853 0.8470897 0.8649306 0.8909300 0.9553387 1.0093990 1.0158863 1.0338281 1.0760093 1.1638236 1.1684560 1.2122087 1.2158345 1.2609234 1.2771704 1.3247177 1.4152486 1.4295527 1.5519476 1.5863794 1.6339239 1.6442230 1.6644464 1.6872471 1.7118519 1.7408079 1.7582623 1.8334259 1.8400533 1.8722595 1.8979553 1.9006167 1.9279542 1.9729379 1.9804218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 936.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1498.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 551.760 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.498 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.35714 0.08333 660 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910850 -3.4893431 -3.4855839 -3.4838685 -3.4807299 -3.4803468 -2.5392012 -2.5384609 -2.1097572 -2.1096867 -2.1091171 -2.1090998 -2.1087803 -2.1087640 -2.1085998 -2.1085731 -2.1071068 -2.1070907 -1.3739084 -1.3600428 -1.1485532 -1.1458795 -1.1451174 -1.1425995 -1.1207800 -1.1131647 -0.3485974 -0.3186728 -0.0554666 -0.0294429 0.0012149 0.0112818 0.0403519 0.0748089 0.0979889 0.1184861 0.2089199 0.2194323 0.2224789 0.2538772 0.2823312 0.3035287 0.3181109 0.3409480 0.3586539 0.3734395 0.4326353 0.4572126 0.4795521 0.5091554 0.7079795 0.7191405 0.7632845 0.7765547 0.8257377 0.8302264 0.8353175 0.8399402 0.8492071 0.8651130 0.8902028 0.9555929 0.9882641 1.0097108 1.0622223 1.0741284 1.1593661 1.1701542 1.2079477 1.2207173 1.2602067 1.2832916 1.3272763 1.4196008 1.4272111 1.5457894 1.5814023 1.6260960 1.6439939 1.6697773 1.6876141 1.7163576 1.7361814 1.7597670 1.8245562 1.8458578 1.8729827 1.8925726 1.9066678 1.9323625 1.9503125 1.9967798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1886.532 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1191.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 406.070 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.879 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.28571 0.35714 0.16667 661 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910845 -3.4893436 -3.4855841 -3.4838684 -3.4807301 -3.4803466 -2.5392009 -2.5384613 -2.1097608 -2.1096944 -2.1091261 -2.1091138 -2.1087822 -2.1087607 -2.1085886 -2.1085847 -2.1071218 -2.1071132 -1.3739094 -1.3600428 -1.1485615 -1.1458815 -1.1451140 -1.1426011 -1.1207822 -1.1131672 -0.3485162 -0.3187290 -0.0558125 -0.0294687 0.0012895 0.0111620 0.0403802 0.0747398 0.0987333 0.1190157 0.2079594 0.2193356 0.2225606 0.2536120 0.2823106 0.3035889 0.3181692 0.3411154 0.3586483 0.3734306 0.4320899 0.4568234 0.4795106 0.5098524 0.7089648 0.7249592 0.7663174 0.7785569 0.8191781 0.8289187 0.8348939 0.8388836 0.8521441 0.8656472 0.8882159 0.9558688 0.9561889 1.0109531 1.0663702 1.0986471 1.1533137 1.1718552 1.1985900 1.2304234 1.2596182 1.2975969 1.3356258 1.4197993 1.4321552 1.5264977 1.5724414 1.6097988 1.6455348 1.6709174 1.6864705 1.7271031 1.7359563 1.7602927 1.8085271 1.8503874 1.8745999 1.8921975 1.9016960 1.9316673 1.9498327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 443.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.35714 0.25000 662 MATRIX SIZE 880 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910846 -3.4893433 -3.4855851 -3.4838676 -3.4807298 -3.4803474 -2.5392010 -2.5384609 -2.1097453 -2.1096948 -2.1091262 -2.1091078 -2.1087850 -2.1087551 -2.1086135 -2.1085834 -2.1071170 -2.1071036 -1.3739093 -1.3600417 -1.1485670 -1.1458822 -1.1451058 -1.1426023 -1.1207760 -1.1131697 -0.3484045 -0.3188057 -0.0562780 -0.0295065 0.0013924 0.0109973 0.0404166 0.0746516 0.0997664 0.1197384 0.2066996 0.2189928 0.2228072 0.2532589 0.2822837 0.3036748 0.3182513 0.3413478 0.3586444 0.3734132 0.4313528 0.4562920 0.4794730 0.5107557 0.7118290 0.7327346 0.7703532 0.7816051 0.8108980 0.8260698 0.8332436 0.8397234 0.8545943 0.8667203 0.8853796 0.9274078 0.9561423 1.0136952 1.0581291 1.1235250 1.1534866 1.1749376 1.1902703 1.2396911 1.2598222 1.3130292 1.3522296 1.4096097 1.4487892 1.4992218 1.5646832 1.5853631 1.6451905 1.6688896 1.6855024 1.7335008 1.7479308 1.7570055 1.7954742 1.8475116 1.8699615 1.8837638 1.9022878 1.9367825 1.9673470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1070.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1466.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 440.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.256 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.35714 0.33333 663 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910852 -3.4893433 -3.4855847 -3.4838674 -3.4807298 -3.4803459 -2.5392012 -2.5384603 -2.1097418 -2.1096987 -2.1091255 -2.1091132 -2.1087583 -2.1087452 -2.1086213 -2.1085714 -2.1071027 -2.1070816 -1.3739060 -1.3600420 -1.1485719 -1.1458870 -1.1450883 -1.1426050 -1.1207727 -1.1131655 -0.3482922 -0.3188831 -0.0567359 -0.0295519 0.0014942 0.0108374 0.0404551 0.0745637 0.1008210 0.1204621 0.2054782 0.2185099 0.2231259 0.2529194 0.2822571 0.3037646 0.3183423 0.3415754 0.3586419 0.3734007 0.4306399 0.4557631 0.4794505 0.5116034 0.7161709 0.7410821 0.7743047 0.7851138 0.8022647 0.8223293 0.8322057 0.8404984 0.8563564 0.8682662 0.8818969 0.9044438 0.9556420 1.0181795 1.0497674 1.1264497 1.1607366 1.1756147 1.1986978 1.2474381 1.2619039 1.3213195 1.3753304 1.4023039 1.4608545 1.4772280 1.5514560 1.5599408 1.6407727 1.6662386 1.6947417 1.7326337 1.7451979 1.7625199 1.7976133 1.8226475 1.8692164 1.8851983 1.9127509 1.9378169 1.9728695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 371.907 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.28571 0.35714 0.41667 664 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910848 -3.4893434 -3.4855846 -3.4838671 -3.4807295 -3.4803474 -2.5392011 -2.5384606 -2.1097336 -2.1096946 -2.1091237 -2.1091116 -2.1087585 -2.1087501 -2.1086179 -2.1085647 -2.1071144 -2.1071023 -1.3739056 -1.3600414 -1.1485770 -1.1458867 -1.1450868 -1.1426086 -1.1207691 -1.1131667 -0.3482101 -0.3189403 -0.0570630 -0.0295899 0.0015703 0.0107139 0.0404828 0.0745002 0.1016077 0.1209922 0.2045972 0.2181030 0.2233769 0.2526789 0.2822372 0.3038251 0.3183971 0.3417407 0.3586397 0.3733921 0.4301233 0.4553773 0.4794395 0.5121891 0.7204561 0.7477686 0.7778187 0.7866450 0.7961345 0.8188109 0.8316808 0.8409735 0.8577763 0.8700595 0.8773689 0.8899614 0.9548918 1.0236470 1.0425290 1.1228669 1.1628163 1.1723284 1.2171779 1.2523057 1.2722560 1.3158175 1.3826931 1.4215453 1.4470443 1.4800624 1.5212369 1.5535558 1.6366553 1.6625600 1.7105929 1.7264023 1.7384156 1.7705905 1.7927922 1.8096698 1.8731822 1.8862343 1.9173911 1.9410475 1.9703870 1.9919792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1025.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 727.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 557.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.517 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.35714 0.50000 665 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910846 -3.4893438 -3.4855844 -3.4838672 -3.4807302 -3.4803475 -2.5392013 -2.5384607 -2.1097272 -2.1096978 -2.1091233 -2.1091144 -2.1087680 -2.1087485 -2.1086300 -2.1085766 -2.1071211 -2.1071140 -1.3739056 -1.3600419 -1.1485806 -1.1458886 -1.1450851 -1.1426129 -1.1207694 -1.1131695 -0.3481801 -0.3189617 -0.0571829 -0.0296055 0.0015962 0.0106695 0.0404932 0.0744775 0.1018992 0.1211866 0.2042755 0.2179464 0.2234696 0.2525915 0.2822278 0.3038440 0.3184182 0.3417970 0.3586414 0.3733827 0.4299375 0.4552367 0.4794357 0.5123933 0.7223464 0.7503424 0.7810895 0.7838337 0.7952939 0.8172020 0.8315578 0.8411343 0.8585487 0.8715770 0.8734401 0.8857418 0.9545290 1.0270245 1.0386840 1.1211274 1.1629869 1.1712075 1.2239114 1.2533314 1.2890816 1.3010062 1.3831066 1.4358754 1.4515862 1.4670005 1.5114270 1.5509707 1.6351008 1.6607132 1.7185479 1.7254427 1.7365944 1.7684981 1.7850924 1.8127374 1.8763210 1.8846536 1.9176008 1.9439652 1.9700591 1.9875340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 924.081 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1512.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 492.843 Mflops Seclr4(Backtransform (CPU)) : 0.020 876.448 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.28571 0.39286 0.00000 666 MATRIX SIZE 873 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910117 -3.4896861 -3.4852519 -3.4839467 -3.4806831 -3.4803908 -2.5390455 -2.5384824 -2.1097249 -2.1096820 -2.1091137 -2.1091042 -2.1087828 -2.1087730 -2.1086065 -2.1085690 -2.1070895 -2.1070841 -1.3728617 -1.3623524 -1.1482869 -1.1461766 -1.1449938 -1.1429400 -1.1193637 -1.1135595 -0.3420891 -0.3188645 -0.0546355 -0.0349083 0.0034899 0.0113052 0.0464935 0.0729577 0.0943140 0.1095408 0.2144814 0.2213910 0.2293391 0.2533109 0.2848964 0.2968750 0.3180763 0.3356902 0.3580978 0.3730683 0.4276102 0.4460191 0.4821924 0.5045070 0.7092346 0.7165533 0.7643992 0.7760466 0.8253225 0.8299806 0.8344298 0.8448185 0.8465820 0.8661060 0.8934204 0.9399071 1.0135910 1.0234142 1.0342500 1.0730673 1.1604490 1.1707322 1.2132213 1.2155605 1.2990462 1.3019713 1.3307964 1.4039164 1.4271434 1.5445020 1.5953193 1.6263140 1.6457688 1.6715058 1.7006123 1.7243580 1.7501780 1.7560679 1.8139452 1.8515149 1.8622364 1.8883337 1.9005524 1.9160604 1.9545313 1.9856367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1451.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 542.787 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.39286 0.08333 667 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910117 -3.4896863 -3.4852522 -3.4839458 -3.4806835 -3.4803911 -2.5390455 -2.5384824 -2.1097263 -2.1096856 -2.1091032 -2.1090923 -2.1087929 -2.1087727 -2.1085901 -2.1085836 -2.1071054 -2.1070925 -1.3728626 -1.3623519 -1.1482905 -1.1461693 -1.1449959 -1.1429442 -1.1193603 -1.1135616 -0.3420592 -0.3188822 -0.0547710 -0.0349425 0.0035229 0.0112688 0.0465024 0.0729408 0.0945996 0.1097292 0.2141957 0.2212404 0.2294082 0.2532431 0.2848953 0.2968901 0.3180899 0.3357472 0.3580942 0.3730655 0.4274366 0.4458435 0.4821998 0.5046767 0.7095768 0.7187149 0.7653316 0.7765913 0.8235601 0.8298430 0.8341073 0.8423730 0.8495395 0.8661256 0.8926976 0.9398171 0.9946130 1.0149185 1.0593040 1.0729993 1.1582360 1.1723433 1.2099262 1.2218064 1.2937342 1.3114974 1.3321082 1.4025565 1.4310366 1.5405654 1.5890644 1.6207328 1.6431704 1.6759448 1.6993352 1.7227746 1.7498353 1.7574469 1.8165415 1.8431230 1.8683491 1.8912732 1.9000856 1.9204122 1.9377954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 379.786 Mflops Seclr4(Backtransform (CPU)) : 0.080 218.223 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.28571 0.39286 0.16667 668 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910122 -3.4896859 -3.4852525 -3.4839460 -3.4806830 -3.4803918 -2.5390459 -2.5384826 -2.1097359 -2.1096880 -2.1091045 -2.1090978 -2.1087949 -2.1087726 -2.1085936 -2.1085888 -2.1071069 -2.1070917 -1.3728632 -1.3623532 -1.1482991 -1.1461734 -1.1449917 -1.1429436 -1.1193603 -1.1135645 -0.3419775 -0.3189308 -0.0551390 -0.0350382 0.0036193 0.0111692 0.0465259 0.0728858 0.0953857 0.1102445 0.2134199 0.2208121 0.2295954 0.2530663 0.2848883 0.2969383 0.3181328 0.3358968 0.3580785 0.3730458 0.4269697 0.4453605 0.4822358 0.5051428 0.7114529 0.7241920 0.7677955 0.7780945 0.8189011 0.8275575 0.8342843 0.8408000 0.8529307 0.8663192 0.8905891 0.9386154 0.9650288 1.0152819 1.0612051 1.0928594 1.1571333 1.1759133 1.2014841 1.2364129 1.2913284 1.3257221 1.3365173 1.3983738 1.4418049 1.5272317 1.5755357 1.6056447 1.6413198 1.6741641 1.6991880 1.7241196 1.7515303 1.7586522 1.8165045 1.8313078 1.8761262 1.8892741 1.8979051 1.9326655 1.9327480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 414.033 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.28571 0.39286 0.25000 669 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910120 -3.4896854 -3.4852526 -3.4839460 -3.4806825 -3.4803918 -2.5390457 -2.5384821 -2.1097214 -2.1096871 -2.1091107 -2.1090999 -2.1087753 -2.1087700 -2.1086061 -2.1085821 -2.1071023 -2.1070904 -1.3728611 -1.3623532 -1.1483014 -1.1461754 -1.1449808 -1.1429426 -1.1193589 -1.1135637 -0.3418648 -0.3189975 -0.0556330 -0.0351722 0.0037496 0.0110347 0.0465591 0.0728132 0.0964771 0.1109475 0.2123643 0.2202040 0.2298500 0.2528359 0.2848766 0.2970041 0.3181954 0.3361026 0.3580683 0.3730150 0.4263478 0.4447149 0.4822892 0.5057320 0.7153032 0.7316349 0.7710053 0.7804967 0.8118062 0.8236930 0.8353603 0.8407486 0.8555585 0.8668353 0.8874648 0.9288680 0.9469462 1.0164510 1.0536736 1.1092466 1.1603711 1.1859198 1.1911018 1.2529446 1.2915521 1.3383871 1.3494750 1.3912767 1.4563036 1.5052218 1.5638234 1.5813504 1.6378534 1.6732548 1.6971868 1.7311153 1.7509890 1.7593363 1.8000650 1.8326835 1.8629626 1.8885326 1.9111055 1.9345478 1.9649924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 352.220 Mflops Seclr4(Backtransform (CPU)) : 0.020 864.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.28571 0.39286 0.33333 670 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910116 -3.4896853 -3.4852529 -3.4839458 -3.4806824 -3.4803910 -2.5390457 -2.5384818 -2.1097193 -2.1096873 -2.1091138 -2.1091024 -2.1087629 -2.1087519 -2.1086106 -2.1085650 -2.1070955 -2.1070803 -1.3728587 -1.3623517 -1.1483069 -1.1461762 -1.1449701 -1.1429445 -1.1193559 -1.1135613 -0.3417515 -0.3190649 -0.0561171 -0.0353136 0.0038789 0.0109000 0.0465916 0.0727431 0.0975914 0.1116485 0.2113066 0.2195730 0.2300937 0.2526176 0.2848690 0.2970714 0.3182595 0.3363055 0.3580553 0.3729922 0.4257320 0.4440833 0.4823489 0.5062768 0.7205840 0.7395925 0.7739470 0.7833326 0.8038381 0.8193604 0.8365906 0.8418586 0.8573459 0.8677794 0.8833187 0.9095176 0.9435395 1.0184768 1.0465020 1.1138322 1.1633612 1.1815461 1.2050694 1.2686883 1.2933519 1.3445371 1.3695138 1.3864825 1.4637188 1.4878279 1.5479428 1.5581517 1.6323177 1.6830840 1.6913263 1.7346484 1.7470422 1.7593648 1.7909557 1.8118433 1.8666957 1.8998480 1.9246199 1.9384447 1.9952937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 715.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 560.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.39286 0.41667 671 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910121 -3.4896859 -3.4852530 -3.4839456 -3.4806827 -3.4803922 -2.5390460 -2.5384823 -2.1097190 -2.1096938 -2.1091163 -2.1091051 -2.1087781 -2.1087653 -2.1086183 -2.1085681 -2.1071060 -2.1070966 -1.3728596 -1.3623525 -1.1483140 -1.1461803 -1.1449690 -1.1429488 -1.1193554 -1.1135645 -0.3416687 -0.3191152 -0.0564680 -0.0354217 0.0039725 0.0107956 0.0466150 0.0726925 0.0984196 0.1121596 0.2105275 0.2190966 0.2302679 0.2524638 0.2848589 0.2971138 0.3182990 0.3364472 0.3580442 0.3729737 0.4252877 0.4436277 0.4823843 0.5066469 0.7256272 0.7459013 0.7765255 0.7844782 0.7980729 0.8152139 0.8374903 0.8439981 0.8583443 0.8691091 0.8773551 0.8963111 0.9424467 1.0207715 1.0412584 1.1135746 1.1653789 1.1743656 1.2220956 1.2813143 1.3003457 1.3429227 1.3659713 1.4106340 1.4524012 1.4832681 1.5248107 1.5515583 1.6281909 1.6834388 1.6995258 1.7284622 1.7452619 1.7617275 1.7803464 1.7956171 1.8792231 1.9083726 1.9301846 1.9486747 1.9871716 1.9888222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 695.445 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 556.356 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.39286 0.50000 672 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910114 -3.4896856 -3.4852526 -3.4839463 -3.4806830 -3.4803913 -2.5390458 -2.5384824 -2.1097182 -2.1096924 -2.1091157 -2.1091097 -2.1087739 -2.1087540 -2.1086046 -2.1085689 -2.1071058 -2.1071027 -1.3728594 -1.3623534 -1.1483154 -1.1461810 -1.1449641 -1.1429454 -1.1193563 -1.1135640 -0.3416377 -0.3191338 -0.0565927 -0.0354601 0.0040066 0.0107599 0.0466247 0.0726747 0.0987272 0.1123468 0.2102418 0.2189216 0.2303308 0.2524101 0.2848568 0.2971332 0.3183183 0.3364975 0.3580423 0.3729607 0.4251290 0.4434635 0.4824016 0.5067750 0.7278860 0.7482898 0.7788038 0.7827189 0.7968981 0.8132839 0.8378112 0.8454106 0.8588356 0.8716149 0.8717809 0.8924068 0.9420870 1.0218901 1.0392200 1.1130500 1.1669746 1.1709262 1.2283144 1.2847354 1.3122216 1.3328483 1.3641749 1.4292165 1.4508901 1.4669374 1.5214179 1.5490029 1.6267528 1.6795616 1.7155355 1.7175782 1.7471707 1.7585711 1.7731910 1.7939477 1.8855179 1.9110838 1.9310496 1.9559847 1.9812410 1.9826876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1595.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1264.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 561.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.42857 0.00000 673 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908944 -3.4899997 -3.4849475 -3.4840679 -3.4806345 -3.4804380 -2.5389035 -2.5385243 -2.1097183 -2.1096821 -2.1091103 -2.1091044 -2.1087934 -2.1087783 -2.1086121 -2.1085774 -2.1070988 -2.1070879 -1.3716104 -1.3645532 -1.1479611 -1.1464972 -1.1447748 -1.1433226 -1.1180616 -1.1141408 -0.3359793 -0.3201143 -0.0531437 -0.0398354 0.0055067 0.0108395 0.0523206 0.0702514 0.0922797 0.1023078 0.2185451 0.2222495 0.2365697 0.2526389 0.2864174 0.2916410 0.3188756 0.3308296 0.3591650 0.3717603 0.4241840 0.4359760 0.4853578 0.5002869 0.7109235 0.7161261 0.7675109 0.7753104 0.8214796 0.8278817 0.8363396 0.8439626 0.8511417 0.8655826 0.8969008 0.9266467 1.0171509 1.0319347 1.0319456 1.0670142 1.1623237 1.1726870 1.2128412 1.2129201 1.3107340 1.3308843 1.3509836 1.3800967 1.4500759 1.5453672 1.6024939 1.6149050 1.6456884 1.6700840 1.6866747 1.7244522 1.7450313 1.7647237 1.8025272 1.8575600 1.8684911 1.8777503 1.9004227 1.9359340 1.9428668 1.9904819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1120.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1461.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 539.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.42857 0.08333 674 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908938 -3.4900001 -3.4849476 -3.4840680 -3.4806353 -3.4804383 -2.5389036 -2.5385244 -2.1097185 -2.1096792 -2.1091115 -2.1091040 -2.1088006 -2.1087910 -2.1086029 -2.1085884 -2.1071036 -2.1070931 -1.3716114 -1.3645540 -1.1479645 -1.1464965 -1.1447757 -1.1433246 -1.1180600 -1.1141433 -0.3359529 -0.3201249 -0.0532806 -0.0399004 0.0055402 0.0108177 0.0523271 0.0702390 0.0925627 0.1025046 0.2183036 0.2220762 0.2366020 0.2526054 0.2864178 0.2916511 0.3188901 0.3308776 0.3591532 0.3717484 0.4240226 0.4357911 0.4853851 0.5003922 0.7116214 0.7180588 0.7681651 0.7757123 0.8205970 0.8274727 0.8359231 0.8430809 0.8524968 0.8656063 0.8960687 0.9261101 1.0016630 1.0181110 1.0556905 1.0681243 1.1623578 1.1746439 1.2107242 1.2193704 1.3079731 1.3362922 1.3506095 1.3818004 1.4529658 1.5423694 1.5968819 1.6112936 1.6409818 1.6713539 1.6830797 1.7264550 1.7415921 1.7632803 1.8104065 1.8527261 1.8743026 1.8821751 1.8975040 1.9230620 1.9452792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1105.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 539.069 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.42857 0.16667 675 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908935 -3.4899999 -3.4849475 -3.4840679 -3.4806340 -3.4804384 -2.5389036 -2.5385238 -2.1097149 -2.1096771 -2.1091108 -2.1091003 -2.1087874 -2.1087814 -2.1085888 -2.1085872 -2.1070941 -2.1070724 -1.3716095 -1.3645537 -1.1479668 -1.1464983 -1.1447660 -1.1433194 -1.1180555 -1.1141426 -0.3358809 -0.3201544 -0.0536509 -0.0400745 0.0056404 0.0107599 0.0523465 0.0702038 0.0933429 0.1030417 0.2176384 0.2215971 0.2366973 0.2525153 0.2864278 0.2916889 0.3189357 0.3310149 0.3591309 0.3717252 0.4235943 0.4352881 0.4854532 0.5006884 0.7142545 0.7231140 0.7699047 0.7768681 0.8179582 0.8251585 0.8361477 0.8420767 0.8550405 0.8657452 0.8937206 0.9238981 0.9752861 1.0147506 1.0578937 1.0833489 1.1646616 1.1796014 1.2059278 1.2355560 1.3060257 1.3426207 1.3544543 1.3851963 1.4611286 1.5326523 1.5821117 1.5990911 1.6357331 1.6610797 1.6876967 1.7285844 1.7353342 1.7610165 1.8270460 1.8360888 1.8730808 1.8875617 1.9021028 1.9238424 1.9493688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1045.243 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1531.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 504.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.982 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.42857 0.25000 676 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908934 -3.4899991 -3.4849475 -3.4840674 -3.4806342 -3.4804377 -2.5389033 -2.5385235 -2.1097047 -2.1096779 -2.1091051 -2.1090983 -2.1087791 -2.1087778 -2.1085988 -2.1085730 -2.1070913 -2.1070786 -1.3716091 -1.3645539 -1.1479687 -1.1464981 -1.1447603 -1.1433185 -1.1180523 -1.1141422 -0.3357817 -0.3201955 -0.0541516 -0.0403142 0.0057730 0.0106798 0.0523722 0.0701586 0.0944240 0.1037752 0.2167159 0.2209288 0.2368246 0.2523987 0.2864422 0.2917378 0.3189966 0.3311882 0.3591057 0.3716949 0.4230180 0.4346092 0.4855482 0.5010698 0.7189177 0.7301443 0.7720171 0.7787379 0.8127650 0.8210087 0.8380580 0.8422053 0.8573658 0.8660364 0.8899967 0.9179934 0.9547875 1.0103576 1.0546600 1.0953831 1.1669312 1.1865201 1.2045340 1.2559846 1.3077360 1.3463150 1.3651120 1.3872061 1.4718708 1.5163929 1.5651009 1.5777137 1.6296316 1.6577625 1.6944902 1.7201678 1.7366022 1.7568530 1.8129089 1.8375903 1.8580593 1.9003378 1.9186247 1.9450965 1.9579358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 994.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1426.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 530.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.996 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.42857 0.33333 677 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908931 -3.4899990 -3.4849476 -3.4840676 -3.4806340 -3.4804377 -2.5389033 -2.5385235 -2.1097029 -2.1096802 -2.1091057 -2.1091023 -2.1087769 -2.1087553 -2.1086006 -2.1085704 -2.1070876 -2.1070833 -1.3716072 -1.3645529 -1.1479748 -1.1465011 -1.1447505 -1.1433189 -1.1180519 -1.1141420 -0.3356824 -0.3202371 -0.0546430 -0.0405586 0.0059045 0.0105938 0.0523956 0.0701122 0.0955238 0.1045070 0.2157769 0.2202459 0.2369517 0.2522925 0.2864537 0.2917836 0.3190600 0.3313636 0.3590776 0.3716610 0.4224511 0.4339453 0.4856418 0.5014141 0.7249041 0.7377721 0.7738553 0.7808444 0.8058011 0.8161919 0.8409636 0.8439122 0.8591730 0.8665813 0.8848678 0.9073683 0.9437873 1.0059807 1.0525409 1.1005197 1.1679160 1.1833579 1.2173547 1.2762754 1.3115136 1.3531875 1.3772489 1.3866905 1.4746927 1.5043621 1.5413860 1.5615753 1.6233910 1.6658658 1.6995233 1.7092101 1.7365078 1.7479206 1.7992631 1.8143071 1.8772421 1.9151325 1.9323045 1.9545136 1.9812559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1167.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1357.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 540.926 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.42857 0.41667 678 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4908932 -3.4899992 -3.4849478 -3.4840674 -3.4806344 -3.4804387 -2.5389036 -2.5385238 -2.1097039 -2.1096822 -2.1091060 -2.1090941 -2.1087869 -2.1087650 -2.1086102 -2.1085835 -2.1071026 -2.1070895 -1.3716079 -1.3645534 -1.1479806 -1.1465036 -1.1447519 -1.1433212 -1.1180503 -1.1141445 -0.3356090 -0.3202683 -0.0549984 -0.0407393 0.0059999 0.0105266 0.0524120 0.0700806 0.0963416 0.1050408 0.2150782 0.2197355 0.2370447 0.2522201 0.2864615 0.2918147 0.3191019 0.3314894 0.3590549 0.3716309 0.4220377 0.4334675 0.4857025 0.5016456 0.7305029 0.7439055 0.7756376 0.7817444 0.8001205 0.8114371 0.8433326 0.8473278 0.8602888 0.8675946 0.8778480 0.8979725 0.9394721 1.0029348 1.0516056 1.1020340 1.1691602 1.1774398 1.2300994 1.2906789 1.3212877 1.3591979 1.3705337 1.4018282 1.4656336 1.4931510 1.5272489 1.5542911 1.6196432 1.6784691 1.6942872 1.7088333 1.7302429 1.7389461 1.7831025 1.8083519 1.8948688 1.9242430 1.9398319 1.9681637 1.9873318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 517.002 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.42857 0.50000 679 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908937 -3.4899986 -3.4849483 -3.4840671 -3.4806341 -3.4804387 -2.5389037 -2.5385236 -2.1097031 -2.1096822 -2.1091030 -2.1090996 -2.1087786 -2.1087706 -2.1085939 -2.1085749 -2.1070996 -2.1070948 -1.3716076 -1.3645535 -1.1479830 -1.1465035 -1.1447481 -1.1433186 -1.1180485 -1.1141440 -0.3355818 -0.3202796 -0.0551270 -0.0408044 0.0060348 0.0105026 0.0524177 0.0700699 0.0966430 0.1052354 0.2148194 0.2195482 0.2370784 0.2521956 0.2864639 0.2918279 0.3191192 0.3315322 0.3590482 0.3716259 0.4218857 0.4332970 0.4857219 0.5017238 0.7329921 0.7462504 0.7771823 0.7808386 0.7984061 0.8091377 0.8441431 0.8497754 0.8607925 0.8692022 0.8725554 0.8948024 0.9383289 1.0018614 1.0514091 1.1022737 1.1706867 1.1740628 1.2347502 1.2943808 1.3341341 1.3576232 1.3618581 1.4142571 1.4639248 1.4768603 1.5289743 1.5515683 1.6184819 1.6845323 1.6916051 1.7105166 1.7278940 1.7318997 1.7765352 1.8083822 1.9025229 1.9265694 1.9427559 1.9790452 1.9824664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1313.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1313.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 547.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.46429 0.00000 680 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907313 -3.4902816 -3.4846740 -3.4842305 -3.4805854 -3.4804861 -2.5387777 -2.5385875 -2.1097125 -2.1096914 -2.1090994 -2.1090963 -2.1088167 -2.1087707 -2.1086117 -2.1085916 -2.1070945 -2.1070834 -1.3701504 -1.3666029 -1.1475978 -1.1468446 -1.1444738 -1.1437178 -1.1168708 -1.1148993 -0.3305423 -0.3224885 -0.0508767 -0.0441754 0.0072585 0.0099673 0.0577112 0.0667670 0.0919180 0.0968905 0.2211400 0.2226336 0.2430018 0.2511861 0.2868734 0.2883380 0.3205338 0.3265670 0.3619089 0.3692231 0.4228539 0.4284664 0.4887923 0.4962525 0.7126784 0.7153809 0.7705031 0.7741994 0.8198553 0.8244410 0.8390319 0.8430207 0.8557642 0.8634514 0.9015657 0.9159949 1.0208820 1.0285080 1.0406369 1.0587501 1.1668855 1.1732595 1.2105386 1.2114067 1.3203622 1.3463795 1.3632139 1.3641864 1.4855498 1.5479163 1.5999924 1.6054208 1.6454473 1.6631539 1.6716843 1.7031197 1.7438721 1.7585844 1.8228854 1.8579176 1.8711730 1.8812393 1.9018454 1.9234092 1.9778403 1.9964389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1175.302 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1367.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 547.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.46429 0.08333 681 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907313 -3.4902812 -3.4846738 -3.4842308 -3.4805860 -3.4804869 -2.5387781 -2.5385872 -2.1097082 -2.1096848 -2.1091024 -2.1090963 -2.1088015 -2.1087955 -2.1086051 -2.1085924 -2.1070993 -2.1070892 -1.3701491 -1.3666054 -1.1475986 -1.1468458 -1.1444730 -1.1437201 -1.1168699 -1.1148987 -0.3305231 -0.3224894 -0.0510073 -0.0442659 0.0072855 0.0099632 0.0577160 0.0667609 0.0921838 0.0971057 0.2209218 0.2224472 0.2430117 0.2511735 0.2868796 0.2883490 0.3205549 0.3266013 0.3618963 0.3692095 0.4226932 0.4282807 0.4888302 0.4963243 0.7137264 0.7170365 0.7709059 0.7745035 0.8195549 0.8241724 0.8386432 0.8425348 0.8564461 0.8635585 0.9006291 0.9151185 1.0087811 1.0182769 1.0542713 1.0616541 1.1684463 1.1755195 1.2111691 1.2161084 1.3171444 1.3434095 1.3633079 1.3743324 1.4873181 1.5460334 1.5981383 1.6029131 1.6375946 1.6529820 1.6742799 1.7051590 1.7421403 1.7576184 1.8312620 1.8643068 1.8690623 1.8823477 1.8979054 1.9140017 1.9800472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1056.093 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1446.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 537.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.46429 0.16667 682 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907307 -3.4902812 -3.4846736 -3.4842313 -3.4805850 -3.4804867 -2.5387780 -2.5385871 -2.1097010 -2.1096847 -2.1091127 -2.1090976 -2.1087999 -2.1087936 -2.1085979 -2.1085911 -2.1070889 -2.1070741 -1.3701481 -1.3666054 -1.1476006 -1.1468489 -1.1444666 -1.1437155 -1.1168704 -1.1148993 -0.3304704 -0.3224927 -0.0513610 -0.0445172 0.0073671 0.0099555 0.0577272 0.0667429 0.0929164 0.0976967 0.2203216 0.2219312 0.2430477 0.2511416 0.2869006 0.2883798 0.3206121 0.3267121 0.3618666 0.3691809 0.4222611 0.4277886 0.4889227 0.4965184 0.7170314 0.7215620 0.7719539 0.7753824 0.8180741 0.8225855 0.8385882 0.8419687 0.8579396 0.8639166 0.8978646 0.9122749 0.9865742 1.0083508 1.0594128 1.0735547 1.1716817 1.1801449 1.2134939 1.2307598 1.3133884 1.3368068 1.3738965 1.3858993 1.4923548 1.5402073 1.5856994 1.5979086 1.6265032 1.6321554 1.6775963 1.7058661 1.7399178 1.7563626 1.8401976 1.8576387 1.8626450 1.8969686 1.8996745 1.9149901 1.9822922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1093.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1426.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 530.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.996 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.46429 0.25000 683 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907299 -3.4902809 -3.4846734 -3.4842311 -3.4805853 -3.4804856 -2.5387777 -2.5385867 -2.1096948 -2.1096837 -2.1091090 -2.1090932 -2.1087902 -2.1087892 -2.1085925 -2.1085731 -2.1070894 -2.1070753 -1.3701474 -1.3666041 -1.1476022 -1.1468514 -1.1444596 -1.1437114 -1.1168667 -1.1148981 -0.3303980 -0.3224974 -0.0518369 -0.0448585 0.0074726 0.0099441 0.0577411 0.0667215 0.0939291 0.0985057 0.2194867 0.2212153 0.2430959 0.2511056 0.2869337 0.2884216 0.3206930 0.3268581 0.3618275 0.3691423 0.4216816 0.4271278 0.4890516 0.4967601 0.7223868 0.7281018 0.7732278 0.7767270 0.8143105 0.8187521 0.8404689 0.8429190 0.8595678 0.8644253 0.8934180 0.9069006 0.9678873 0.9976143 1.0613707 1.0825368 1.1729144 1.1830647 1.2220344 1.2508408 1.3142630 1.3350047 1.3848811 1.3946327 1.4982737 1.5312671 1.5621398 1.5854528 1.6168156 1.6238214 1.6805504 1.7026227 1.7380473 1.7536698 1.8202922 1.8344121 1.8791978 1.9137555 1.9242707 1.9310907 1.9827042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4390.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1317.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 548.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.982 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.46429 0.33333 684 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907302 -3.4902806 -3.4846734 -3.4842310 -3.4805851 -3.4804860 -2.5387779 -2.5385867 -2.1096955 -2.1096857 -2.1091108 -2.1090907 -2.1087867 -2.1087677 -2.1086022 -2.1085720 -2.1070912 -2.1070828 -1.3701458 -1.3666035 -1.1476055 -1.1468550 -1.1444540 -1.1437115 -1.1168660 -1.1148981 -0.3303258 -0.3225026 -0.0523096 -0.0452000 0.0075769 0.0099247 0.0577535 0.0667006 0.0949554 0.0993167 0.2186328 0.2204838 0.2431493 0.2510748 0.2869627 0.2884610 0.3207729 0.3270015 0.3617872 0.3691045 0.4211080 0.4264785 0.4891678 0.4969850 0.7289194 0.7354268 0.7744043 0.7781355 0.8082237 0.8134554 0.8442450 0.8458071 0.8609568 0.8649159 0.8874422 0.8993929 0.9551975 0.9887673 1.0627049 1.0871951 1.1729249 1.1814505 1.2344410 1.2693462 1.3210300 1.3438102 1.3915591 1.3972873 1.4954216 1.5290036 1.5332817 1.5715975 1.6102780 1.6274448 1.6851690 1.6981822 1.7315793 1.7446411 1.8043780 1.8137265 1.9011590 1.9328583 1.9416713 1.9532993 1.9843353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1304.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1255.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 547.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.948 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.46429 0.41667 685 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4907305 -3.4902801 -3.4846735 -3.4842308 -3.4805852 -3.4804868 -2.5387783 -2.5385870 -2.1096982 -2.1096879 -2.1090989 -2.1090927 -2.1087817 -2.1087770 -2.1085952 -2.1085857 -2.1070990 -2.1070939 -1.3701461 -1.3666040 -1.1476098 -1.1468549 -1.1444548 -1.1437122 -1.1168669 -1.1148990 -0.3302723 -0.3225063 -0.0526505 -0.0454486 0.0076522 0.0099077 0.0577624 0.0666853 0.0957166 0.0999113 0.2179959 0.2199398 0.2431914 0.2510581 0.2869841 0.2884873 0.3208334 0.3271006 0.3617517 0.3690727 0.4206940 0.4260088 0.4892466 0.4971333 0.7348591 0.7415270 0.7755766 0.7788991 0.8025303 0.8081605 0.8480977 0.8500250 0.8619860 0.8655405 0.8803490 0.8926704 0.9484850 0.9831800 1.0635621 1.0892042 1.1732088 1.1782427 1.2434535 1.2792744 1.3373757 1.3604729 1.3851216 1.3970322 1.4859595 1.5061207 1.5368047 1.5635408 1.6072444 1.6324114 1.6929570 1.6969042 1.7192292 1.7290906 1.7931473 1.8093166 1.9191945 1.9450065 1.9552758 1.9689581 1.9862749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 504.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.46429 0.50000 686 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907300 -3.4902797 -3.4846733 -3.4842304 -3.4805848 -3.4804865 -2.5387782 -2.5385867 -2.1096948 -2.1096866 -2.1090963 -2.1090884 -2.1087695 -2.1087652 -2.1085917 -2.1085720 -2.1070992 -2.1070925 -1.3701455 -1.3666038 -1.1476098 -1.1468539 -1.1444505 -1.1437083 -1.1168649 -1.1148983 -0.3302526 -0.3225076 -0.0527727 -0.0455383 0.0076807 0.0099029 0.0577668 0.0666814 0.0959986 0.1001294 0.2177608 0.2197394 0.2432082 0.2510541 0.2869935 0.2884983 0.3208565 0.3271403 0.3617428 0.3690663 0.4205468 0.4258422 0.4892817 0.4971881 0.7374397 0.7439945 0.7765549 0.7786696 0.8003125 0.8056224 0.8496007 0.8527673 0.8624778 0.8661269 0.8761711 0.8901221 0.9464544 0.9813071 1.0638896 1.0897609 1.1738945 1.1763118 1.2465115 1.2815626 1.3547827 1.3704762 1.3709639 1.3962267 1.4831183 1.4933561 1.5413652 1.5606060 1.6063580 1.6345921 1.6957158 1.7047647 1.7130792 1.7144164 1.7899403 1.8092569 1.9270169 1.9478209 1.9623108 1.9759302 1.9844017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 539.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.50000 0.00000 687 MATRIX SIZE 874 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905263 -3.4905263 -3.4844338 -3.4844338 -3.4805358 -3.4805358 -2.5386720 -2.5386720 -2.1096991 -2.1096991 -2.1090989 -2.1090989 -2.1087986 -2.1087986 -2.1085947 -2.1085947 -2.1070889 -2.1070889 -1.3684778 -1.3684778 -1.1472177 -1.1472177 -1.1441101 -1.1441101 -1.1158126 -1.1158126 -0.3259920 -0.3259920 -0.0478717 -0.0478717 0.0087535 0.0087535 0.0625601 0.0625601 0.0934235 0.0934235 0.2223798 0.2223798 0.2480336 0.2480336 0.2870572 0.2870572 0.3230940 0.3230940 0.3656468 0.3656468 0.4241165 0.4241165 0.4924266 0.4924266 0.7142247 0.7142247 0.7727119 0.7727119 0.8212038 0.8212038 0.8413688 0.8413688 0.8600449 0.8600449 0.9077970 0.9077970 1.0247179 1.0247179 1.0496592 1.0496592 1.1712207 1.1712207 1.2100850 1.2100850 1.3344040 1.3344040 1.3658963 1.3658963 1.5252031 1.5252031 1.6004098 1.6004098 1.6494727 1.6494727 1.6814606 1.6814606 1.7501845 1.7501845 1.8427153 1.8427153 1.8817707 1.8817707 1.9093089 1.9093089 1.9989163 1.9989163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 533.509 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.08333 688 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905263 -3.4905263 -3.4844342 -3.4844342 -3.4805359 -3.4805359 -2.5386722 -2.5386722 -2.1097030 -2.1097030 -2.1090990 -2.1090990 -2.1087993 -2.1087993 -2.1086046 -2.1086046 -2.1070836 -2.1070836 -1.3684776 -1.3684776 -1.1472202 -1.1472202 -1.1441100 -1.1441100 -1.1158146 -1.1158146 -0.3259827 -0.3259827 -0.0479872 -0.0479872 0.0087678 0.0087678 0.0625587 0.0625587 0.0936647 0.0936647 0.2221781 0.2221781 0.2480323 0.2480323 0.2870679 0.2870679 0.3231267 0.3231267 0.3656297 0.3656297 0.4239426 0.4239426 0.4924727 0.4924727 0.7155858 0.7155858 0.7729913 0.7729913 0.8210204 0.8210204 0.8409856 0.8409856 0.8603403 0.8603403 0.9067814 0.9067814 1.0148353 1.0148353 1.0564090 1.0564090 1.1734412 1.1734412 1.2129540 1.2129540 1.3300041 1.3300041 1.3723118 1.3723118 1.5256568 1.5256568 1.5990815 1.5990815 1.6388365 1.6388365 1.6832338 1.6832338 1.7495708 1.7495708 1.8506953 1.8506953 1.8803081 1.8803081 1.9034504 1.9034504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 520.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 855.432 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.16667 689 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905258 -3.4905258 -3.4844338 -3.4844338 -3.4805360 -3.4805360 -2.5386720 -2.5386720 -2.1096926 -2.1096926 -2.1090964 -2.1090964 -2.1088006 -2.1088006 -2.1085932 -2.1085932 -2.1070815 -2.1070815 -1.3684766 -1.3684766 -1.1472199 -1.1472199 -1.1441072 -1.1441072 -1.1158121 -1.1158121 -0.3259564 -0.3259564 -0.0482992 -0.0482992 0.0088093 0.0088093 0.0625588 0.0625588 0.0943266 0.0943266 0.2216231 0.2216231 0.2480340 0.2480340 0.2870993 0.2870993 0.3232074 0.3232074 0.3655996 0.3655996 0.4234810 0.4234810 0.4926073 0.4926073 0.7195158 0.7195158 0.7737704 0.7737704 0.8199048 0.8199048 0.8407204 0.8407204 0.8611587 0.8611587 0.9037741 0.9037741 0.9981022 0.9981022 1.0651825 1.0651825 1.1770878 1.1770878 1.2227941 1.2227941 1.3237950 1.3237950 1.3844245 1.3844245 1.5266186 1.5266186 1.5940615 1.5940615 1.6172013 1.6172013 1.6845565 1.6845565 1.7489379 1.7489379 1.8502167 1.8502167 1.8839866 1.8839866 1.9071071 1.9071071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 908.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 519.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 565.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.25000 690 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905252 -3.4905252 -3.4844331 -3.4844331 -3.4805355 -3.4805355 -2.5386715 -2.5386715 -2.1096876 -2.1096876 -2.1090844 -2.1090844 -2.1087931 -2.1087931 -2.1085885 -2.1085885 -2.1070832 -2.1070832 -1.3684753 -1.3684753 -1.1472193 -1.1472193 -1.1441016 -1.1441016 -1.1158106 -1.1158106 -0.3259206 -0.3259206 -0.0487227 -0.0487227 0.0088650 0.0088650 0.0625592 0.0625592 0.0952391 0.0952391 0.2208537 0.2208537 0.2480411 0.2480411 0.2871399 0.2871399 0.3233199 0.3233199 0.3655565 0.3655565 0.4228660 0.4228660 0.4927745 0.4927745 0.7255029 0.7255029 0.7748031 0.7748031 0.8165139 0.8165139 0.8422421 0.8422421 0.8621309 0.8621309 0.8987340 0.8987340 0.9826766 0.9826766 1.0710615 1.0710615 1.1783594 1.1783594 1.2385491 1.2385491 1.3228819 1.3228819 1.3949695 1.3949695 1.5256107 1.5256107 1.5798651 1.5798651 1.6030206 1.6030206 1.6844859 1.6844859 1.7470257 1.7470257 1.8268965 1.8268965 1.9071006 1.9071006 1.9233379 1.9233379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 941.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1510.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 509.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.33333 691 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905248 -3.4905248 -3.4844331 -3.4844331 -3.4805353 -3.4805353 -2.5386713 -2.5386713 -2.1096880 -2.1096880 -2.1090812 -2.1090812 -2.1087787 -2.1087787 -2.1085816 -2.1085816 -2.1070814 -2.1070814 -1.3684738 -1.3684738 -1.1472218 -1.1472218 -1.1440956 -1.1440956 -1.1158092 -1.1158092 -0.3258850 -0.3258850 -0.0491418 -0.0491418 0.0089153 0.0089153 0.0625578 0.0625578 0.0961590 0.0961590 0.2200679 0.2200679 0.2480537 0.2480537 0.2871793 0.2871793 0.3234322 0.3234322 0.3655128 0.3655128 0.4222566 0.4222566 0.4929278 0.4929278 0.7324905 0.7324905 0.7758515 0.7758515 0.8109008 0.8109008 0.8460465 0.8460465 0.8629928 0.8629928 0.8921465 0.8921465 0.9711530 0.9711530 1.0744738 1.0744738 1.1776461 1.1776461 1.2531107 1.2531107 1.3319506 1.3319506 1.3992896 1.3992896 1.5165329 1.5165329 1.5674086 1.5674086 1.5985315 1.5985315 1.6858095 1.6858095 1.7382995 1.7382995 1.8093725 1.8093725 1.9280808 1.9280808 1.9447933 1.9447933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 914.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1463.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 528.918 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.41667 692 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4905250 -3.4905250 -3.4844332 -3.4844332 -3.4805357 -3.4805357 -2.5386719 -2.5386719 -2.1096920 -2.1096920 -2.1090817 -2.1090817 -2.1087793 -2.1087793 -2.1085855 -2.1085855 -2.1070906 -2.1070906 -1.3684749 -1.3684749 -1.1472256 -1.1472256 -1.1440977 -1.1440977 -1.1158099 -1.1158099 -0.3258590 -0.3258590 -0.0494469 -0.0494469 0.0089503 0.0089503 0.0625557 0.0625557 0.0968368 0.0968368 0.2194807 0.2194807 0.2480672 0.2480672 0.2872049 0.2872049 0.3235091 0.3235091 0.3654767 0.3654767 0.4218157 0.4218157 0.4930361 0.4930361 0.7385578 0.7385578 0.7767061 0.7767061 0.8052276 0.8052276 0.8505967 0.8505967 0.8635519 0.8635519 0.8856281 0.8856281 0.9643408 0.9643408 1.0762045 1.0762045 1.1765329 1.1765329 1.2609855 1.2609855 1.3515752 1.3515752 1.3931175 1.3931175 1.5024729 1.5024729 1.5658488 1.5658488 1.5967654 1.5967654 1.6914636 1.6914636 1.7216859 1.7216859 1.8027535 1.8027535 1.9443371 1.9443371 1.9632119 1.9632119 1.9945394 1.9945394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 509.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.50000 0.50000 693 MATRIX SIZE 868 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4905250 -3.4905250 -3.4844327 -3.4844327 -3.4805357 -3.4805357 -2.5386718 -2.5386718 -2.1096915 -2.1096915 -2.1090715 -2.1090715 -2.1087711 -2.1087711 -2.1085891 -2.1085891 -2.1070911 -2.1070911 -1.3684745 -1.3684745 -1.1472226 -1.1472226 -1.1440969 -1.1440969 -1.1158105 -1.1158105 -0.3258494 -0.3258494 -0.0495577 -0.0495577 0.0089633 0.0089633 0.0625568 0.0625568 0.0970864 0.0970864 0.2192645 0.2192645 0.2480732 0.2480732 0.2872164 0.2872164 0.3235384 0.3235384 0.3654680 0.3654680 0.4216562 0.4216562 0.4930721 0.4930721 0.7411218 0.7411218 0.7770786 0.7770786 0.8027207 0.8027207 0.8529356 0.8529356 0.8637775 0.8637775 0.8825791 0.8825791 0.9621336 0.9621336 1.0767629 1.0767629 1.1760436 1.1760436 1.2631463 1.2631463 1.3724714 1.3724714 1.3778730 1.3778730 1.4963059 1.4963059 1.5666310 1.5666310 1.5962806 1.5962806 1.7006447 1.7006447 1.7073639 1.7073639 1.8016253 1.8016253 1.9509951 1.9509951 1.9752865 1.9752865 1.9842051 1.9842051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.716 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.32143 0.00000 694 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4911753 -3.4893524 -3.4855757 -3.4837803 -3.4807399 -3.4803375 -2.5392095 -2.5384346 -2.1097460 -2.1096991 -2.1091200 -2.1091002 -2.1087797 -2.1087590 -2.1085940 -2.1085690 -2.1071100 -2.1071029 -1.3742792 -1.3597748 -1.1487516 -1.1459255 -1.1451814 -1.1425354 -1.1207898 -1.1128523 -0.3490659 -0.3176811 -0.0567113 -0.0296345 0.0015404 0.0119757 0.0402889 0.0765616 0.0974568 0.1197323 0.2078989 0.2204698 0.2212492 0.2548849 0.2815055 0.3081206 0.3119984 0.3407319 0.3589159 0.3739395 0.4309444 0.4643633 0.4703819 0.5079244 0.7075320 0.7158773 0.7618856 0.7771455 0.8310449 0.8313908 0.8338759 0.8421669 0.8492608 0.8645919 0.8882282 0.9791528 0.9793263 1.0155857 1.0305947 1.0840823 1.1731358 1.1926812 1.2159355 1.2334820 1.2397305 1.2414088 1.3194487 1.4172165 1.4289212 1.5901866 1.5970521 1.6232939 1.6381065 1.6538738 1.6848585 1.7004860 1.7401180 1.7668132 1.8231086 1.8383247 1.8970435 1.9019626 1.9186363 1.9504372 1.9639842 1.9804706 1.9875567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1297.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 565.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.32143 0.08333 695 MATRIX SIZE 877 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911753 -3.4893524 -3.4855756 -3.4837802 -3.4807387 -3.4803379 -2.5392097 -2.5384347 -2.1097476 -2.1097041 -2.1091225 -2.1091007 -2.1087704 -2.1087660 -2.1085925 -2.1085770 -2.1071193 -2.1070940 -1.3742797 -1.3597741 -1.1487532 -1.1459264 -1.1451809 -1.1425399 -1.1207886 -1.1128524 -0.3490347 -0.3177039 -0.0568377 -0.0296284 0.0015558 0.0119222 0.0403028 0.0765282 0.0977401 0.1199517 0.2075136 0.2206523 0.2210760 0.2547789 0.2814972 0.3081167 0.3120396 0.3408034 0.3589144 0.3739444 0.4307383 0.4641378 0.4704401 0.5081917 0.7074028 0.7184078 0.7631113 0.7778546 0.8272172 0.8310781 0.8352582 0.8407949 0.8509133 0.8646565 0.8875176 0.9782578 0.9808474 0.9870654 1.0595718 1.0835088 1.1682546 1.1925634 1.2178827 1.2202716 1.2412270 1.2581235 1.3226952 1.4215995 1.4264129 1.5671080 1.6110108 1.6201700 1.6323276 1.6548732 1.6911195 1.7040219 1.7381405 1.7604981 1.8257257 1.8361809 1.8978324 1.9015506 1.9175516 1.9496882 1.9580301 1.9743777 1.9991406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 886 allocate HS 6.0 MB allocate Z 6.8 MB allocate spanel 0.9 MB dimensions 886 128 allocate hpanel 0.9 MB dimensions 886 128 allocate spanelus 0.9 MB dimensions 886 128 allocate slen 0.9 MB dimensions 886 128 allocate x2 0.9 MB dimensions 886 128 allocate legendre 11.2 MB dimensions 886 13 128 allocate al,bl (row) 0.3 MB dimensions 886 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 886 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1159.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1363.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 404.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 902.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.32143 0.32143 0.16667 696 MATRIX SIZE 886 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911758 -3.4893528 -3.4855766 -3.4837806 -3.4807391 -3.4803385 -2.5392097 -2.5384352 -2.1097680 -2.1097042 -2.1091346 -2.1091113 -2.1087931 -2.1087784 -2.1086084 -2.1085927 -2.1071260 -2.1071152 -1.3742807 -1.3597741 -1.1487673 -1.1459297 -1.1451795 -1.1425433 -1.1207912 -1.1128566 -0.3489494 -0.3177665 -0.0571823 -0.0296156 0.0015867 0.0117767 0.0403370 0.0764368 0.0985190 0.1205505 0.2064893 0.2205964 0.2211059 0.2544920 0.2814752 0.3081046 0.3121587 0.3409885 0.3589046 0.3739426 0.4301690 0.4635276 0.4705887 0.5088788 0.7082644 0.7244976 0.7664962 0.7798419 0.8201606 0.8300496 0.8339634 0.8400988 0.8537644 0.8648807 0.8855068 0.9539829 0.9766905 0.9856115 1.0725175 1.1021662 1.1563032 1.1920802 1.2109748 1.2218803 1.2406931 1.2815191 1.3330898 1.4192833 1.4337382 1.5348508 1.6124115 1.6131908 1.6241690 1.6578515 1.6978144 1.7115235 1.7403037 1.7468053 1.8281603 1.8333083 1.8975834 1.8990698 1.9197539 1.9210552 1.9738406 1.9770664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 952.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 441.951 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.32143 0.25000 697 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911753 -3.4893533 -3.4855767 -3.4837799 -3.4807385 -3.4803380 -2.5392089 -2.5384349 -2.1097650 -2.1096987 -2.1091317 -2.1091106 -2.1087848 -2.1087486 -2.1086207 -2.1085845 -2.1071211 -2.1070875 -1.3742808 -1.3597718 -1.1487741 -1.1459280 -1.1451662 -1.1425369 -1.1207855 -1.1128552 -0.3488319 -0.3178526 -0.0576418 -0.0296023 0.0016319 0.0115835 0.0403882 0.0763206 0.0996048 0.1213752 0.2051337 0.2199376 0.2216653 0.2541163 0.2814479 0.3080882 0.3123319 0.3412546 0.3589026 0.3739538 0.4294136 0.4627232 0.4707962 0.5097795 0.7110845 0.7325662 0.7713417 0.7828038 0.8116160 0.8286017 0.8307971 0.8400314 0.8563716 0.8653776 0.8829866 0.9254510 0.9736812 0.9926551 1.0671189 1.1347585 1.1415007 1.1899024 1.2115377 1.2259227 1.2398556 1.3013522 1.3529175 1.4090284 1.4511386 1.5009917 1.5890664 1.6024962 1.6276987 1.6639983 1.6958465 1.7155057 1.7345762 1.7546510 1.8201219 1.8442398 1.8715621 1.8943536 1.9211310 1.9251549 1.9656754 1.9941103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 980.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 440.219 Mflops Seclr4(Backtransform (CPU)) : 0.020 876.881 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.32143 0.33333 698 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911748 -3.4893531 -3.4855766 -3.4837805 -3.4807381 -3.4803367 -2.5392090 -2.5384347 -2.1097729 -2.1096973 -2.1091530 -2.1091096 -2.1087499 -2.1087432 -2.1086201 -2.1085715 -2.1071021 -2.1070950 -1.3742765 -1.3597762 -1.1487800 -1.1459280 -1.1451493 -1.1425422 -1.1207918 -1.1128508 -0.3487132 -0.3179391 -0.0580931 -0.0295950 0.0016754 0.0113948 0.0404383 0.0762032 0.1007111 0.1222047 0.2038055 0.2192727 0.2221612 0.2537497 0.2814203 0.3080862 0.3125031 0.3415138 0.3588998 0.3739577 0.4286765 0.4619439 0.4710007 0.5106168 0.7153985 0.7411191 0.7766122 0.7860112 0.8027729 0.8267733 0.8275681 0.8389111 0.8585691 0.8659849 0.8803726 0.9026045 0.9707695 1.0004645 1.0613061 1.1270958 1.1581562 1.1865683 1.2264013 1.2294296 1.2386932 1.3111457 1.3781794 1.4026475 1.4702337 1.4702789 1.5550504 1.5918729 1.6298284 1.6674642 1.7000029 1.7103206 1.7278855 1.7699027 1.8212026 1.8361821 1.8611244 1.8871609 1.9239354 1.9308764 1.9536015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 428.849 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.32143 0.41667 699 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911744 -3.4893528 -3.4855761 -3.4837801 -3.4807383 -3.4803375 -2.5392088 -2.5384344 -2.1097619 -2.1096763 -2.1091502 -2.1091078 -2.1087475 -2.1087401 -2.1086129 -2.1085643 -2.1071244 -2.1070943 -1.3742769 -1.3597746 -1.1487814 -1.1459266 -1.1451463 -1.1425445 -1.1207845 -1.1128499 -0.3486260 -0.3180025 -0.0584176 -0.0295924 0.0017066 0.0112527 0.0404754 0.0761236 0.1015346 0.1228147 0.2028418 0.2187820 0.2224975 0.2534923 0.2813991 0.3080792 0.3126183 0.3417015 0.3589039 0.3739573 0.4281424 0.4613872 0.4711402 0.5111958 0.7197318 0.7477878 0.7815091 0.7885994 0.7952507 0.8251386 0.8252878 0.8366806 0.8603647 0.8666312 0.8784114 0.8876238 0.9685980 1.0069915 1.0573511 1.1163088 1.1684506 1.1840180 1.2323256 1.2372239 1.2538672 1.3057845 1.3832189 1.4254593 1.4487742 1.4865447 1.5165726 1.5823412 1.6310106 1.6656935 1.7044158 1.7148078 1.7218944 1.7726431 1.8184986 1.8323350 1.8707314 1.8749006 1.9211266 1.9304515 1.9533219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 952.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 729.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 579.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.32143 0.50000 700 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4911756 -3.4893533 -3.4855763 -3.4837808 -3.4807388 -3.4803389 -2.5392096 -2.5384348 -2.1097629 -2.1096830 -2.1091556 -2.1091308 -2.1087750 -2.1087505 -2.1086320 -2.1085556 -2.1071331 -2.1071197 -1.3742767 -1.3597787 -1.1487872 -1.1459368 -1.1451447 -1.1425541 -1.1207869 -1.1128522 -0.3485944 -0.3180264 -0.0585393 -0.0295951 0.0017161 0.0111991 0.0404867 0.0760879 0.1018366 0.1230387 0.2024883 0.2185993 0.2226128 0.2533956 0.2813844 0.3080741 0.3126571 0.3417643 0.3589031 0.3739571 0.4279439 0.4611808 0.4711856 0.5113970 0.7216098 0.7502652 0.7846715 0.7896338 0.7910719 0.8243066 0.8246071 0.8352785 0.8611471 0.8667605 0.8775925 0.8822281 0.9677945 1.0096544 1.0559295 1.1121934 1.1710240 1.1830800 1.2340075 1.2359824 1.2813972 1.2863479 1.3830759 1.4346557 1.4575022 1.4878944 1.4933659 1.5780244 1.6314380 1.6643671 1.7023742 1.7187387 1.7256127 1.7654811 1.8158359 1.8422582 1.8649441 1.8746139 1.9198950 1.9274224 1.9562158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 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) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 732.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 564.366 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.35714 0.00000 701 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911913 -3.4897059 -3.4852359 -3.4837738 -3.4807020 -3.4803730 -2.5390581 -2.5384269 -2.1097389 -2.1096897 -2.1091448 -2.1091079 -2.1087954 -2.1087783 -2.1085963 -2.1085756 -2.1071080 -2.1071025 -1.3736403 -1.3618701 -1.1486568 -1.1462243 -1.1451539 -1.1428207 -1.1193962 -1.1129241 -0.3427711 -0.3166639 -0.0573782 -0.0353085 0.0041934 0.0127015 0.0463954 0.0763613 0.0932947 0.1113267 0.2126865 0.2224041 0.2282186 0.2552000 0.2838320 0.3016919 0.3100160 0.3351993 0.3578863 0.3744027 0.4236061 0.4511833 0.4721752 0.5027210 0.7082444 0.7153195 0.7638733 0.7786703 0.8278293 0.8322386 0.8342097 0.8467155 0.8478358 0.8667940 0.8887168 0.9580899 0.9841131 1.0219139 1.0260776 1.0916097 1.1677471 1.2010585 1.2280965 1.2331042 1.2660402 1.2743873 1.3128493 1.4021276 1.4249842 1.5866683 1.6026721 1.6351870 1.6603604 1.6605234 1.6860075 1.7172617 1.7413979 1.7647142 1.8340133 1.8448340 1.8593446 1.8974087 1.9288799 1.9326445 1.9667404 1.9739143 1.9971898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2058.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1257.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 565.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 898.195 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.35714 0.08333 702 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911916 -3.4897053 -3.4852359 -3.4837730 -3.4807007 -3.4803736 -2.5390582 -2.5384267 -2.1097342 -2.1096881 -2.1091399 -2.1091049 -2.1087879 -2.1087834 -2.1086031 -2.1085796 -2.1071163 -2.1070914 -1.3736393 -1.3618680 -1.1486580 -1.1462240 -1.1451523 -1.1428237 -1.1193929 -1.1129236 -0.3427374 -0.3166872 -0.0575130 -0.0353134 0.0042055 0.0126444 0.0464113 0.0763271 0.0936071 0.1115425 0.2123778 0.2222327 0.2283042 0.2551248 0.2838317 0.3016905 0.3100383 0.3352692 0.3578874 0.3744085 0.4234369 0.4509697 0.4722112 0.5028937 0.7084404 0.7177520 0.7650110 0.7792064 0.8261317 0.8319904 0.8331274 0.8443315 0.8510150 0.8667275 0.8880133 0.9581938 0.9849508 0.9911360 1.0545831 1.0926475 1.1631112 1.2013270 1.2246766 1.2358914 1.2677421 1.2811205 1.3158156 1.4004133 1.4290756 1.5707954 1.6067146 1.6310385 1.6541591 1.6648571 1.6903041 1.7215904 1.7372403 1.7618966 1.8295774 1.8469060 1.8618599 1.8979661 1.9286330 1.9384974 1.9471753 1.9871725 1.9985573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1509.225 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1281.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 462.008 Mflops Seclr4(Backtransform (CPU)) : 0.020 898.195 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.35714 0.16667 703 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911912 -3.4897046 -3.4852363 -3.4837731 -3.4807008 -3.4803735 -2.5390578 -2.5384268 -2.1097421 -2.1096854 -2.1091352 -2.1091041 -2.1087916 -2.1087705 -2.1085992 -2.1085906 -2.1071184 -2.1071072 -1.3736396 -1.3618672 -1.1486652 -1.1462233 -1.1451496 -1.1428217 -1.1193919 -1.1129267 -0.3426450 -0.3167511 -0.0578751 -0.0353319 0.0042301 0.0124913 0.0464530 0.0762307 0.0944681 0.1121323 0.2115349 0.2217572 0.2285240 0.2549235 0.2838273 0.3016854 0.3101105 0.3354540 0.3578805 0.3744054 0.4229689 0.4503949 0.4723107 0.5033373 0.7100441 0.7236957 0.7681988 0.7807218 0.8208150 0.8294027 0.8324967 0.8428684 0.8544435 0.8665153 0.8861950 0.9545477 0.9631435 0.9886827 1.0685254 1.1048606 1.1526413 1.2029264 1.2181975 1.2431361 1.2688543 1.2980769 1.3259255 1.3953079 1.4405509 1.5406527 1.6072206 1.6169238 1.6532185 1.6625358 1.6927115 1.7304234 1.7379848 1.7532279 1.8221264 1.8505867 1.8662519 1.8897739 1.9241824 1.9406012 1.9530321 1.9873077 1.9977051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 497.942 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.716 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.5 K= 0.32143 0.35714 0.25000 704 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911913 -3.4897045 -3.4852365 -3.4837725 -3.4806995 -3.4803735 -2.5390575 -2.5384263 -2.1097389 -2.1096822 -2.1091394 -2.1091048 -2.1087841 -2.1087533 -2.1085993 -2.1085889 -2.1071099 -2.1070805 -1.3736381 -1.3618666 -1.1486719 -1.1462245 -1.1451369 -1.1428171 -1.1193877 -1.1129254 -0.3425179 -0.3168390 -0.0583623 -0.0353661 0.0042660 0.0122844 0.0465109 0.0761069 0.0956595 0.1129391 0.2103757 0.2210996 0.2288157 0.2546617 0.2838156 0.3016758 0.3102109 0.3357084 0.3578769 0.3744136 0.4223439 0.4496257 0.4724484 0.5039010 0.7137832 0.7315587 0.7727798 0.7829042 0.8129876 0.8261314 0.8321624 0.8416439 0.8571620 0.8662364 0.8838819 0.9298405 0.9592582 0.9950365 1.0657120 1.1201957 1.1458841 1.2037188 1.2194360 1.2506402 1.2694205 1.3140711 1.3468554 1.3874609 1.4570812 1.5069894 1.5902907 1.6035914 1.6529234 1.6642041 1.6858274 1.7352061 1.7415429 1.7521828 1.8191251 1.8514705 1.8606541 1.8793334 1.9276401 1.9421393 1.9720465 1.9809305 1.9927333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 529.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.35714 0.33333 705 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911913 -3.4897045 -3.4852367 -3.4837723 -3.4806997 -3.4803724 -2.5390578 -2.5384259 -2.1097352 -2.1096828 -2.1091359 -2.1091127 -2.1087639 -2.1087501 -2.1086090 -2.1085689 -2.1070947 -2.1070808 -1.3736352 -1.3618682 -1.1486788 -1.1462289 -1.1451211 -1.1428217 -1.1193834 -1.1129221 -0.3423896 -0.3169279 -0.0588401 -0.0354061 0.0042977 0.0120822 0.0465669 0.0759866 0.0968722 0.1137467 0.2092038 0.2204321 0.2290870 0.2544127 0.2838042 0.3016679 0.3103146 0.3359546 0.3578742 0.3744130 0.4217273 0.4488734 0.4725928 0.5044171 0.7190211 0.7397502 0.7777236 0.7853047 0.8047106 0.8229224 0.8317963 0.8396454 0.8591439 0.8659739 0.8815771 0.9075959 0.9578241 1.0034201 1.0597306 1.1145916 1.1534596 1.2004453 1.2347128 1.2578318 1.2707331 1.3238138 1.3671587 1.3877443 1.4702977 1.4807575 1.5558902 1.5955596 1.6495803 1.6677179 1.6871964 1.7302002 1.7330955 1.7646425 1.8217840 1.8338599 1.8602816 1.8887516 1.9228711 1.9509304 1.9625809 1.9817200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 936.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1568.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 548.395 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.498 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.35714 0.41667 706 MATRIX SIZE 877 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911916 -3.4897046 -3.4852366 -3.4837720 -3.4806999 -3.4803739 -2.5390580 -2.5384261 -2.1097363 -2.1096866 -2.1091376 -2.1091156 -2.1087692 -2.1087557 -2.1086165 -2.1085615 -2.1071189 -2.1071000 -1.3736357 -1.3618678 -1.1486833 -1.1462318 -1.1451219 -1.1428273 -1.1193796 -1.1129237 -0.3422956 -0.3169942 -0.0591866 -0.0354388 0.0043201 0.0119280 0.0466075 0.0759013 0.0977724 0.1143393 0.2083341 0.2199385 0.2292789 0.2542368 0.2837933 0.3016558 0.3103814 0.3361311 0.3578737 0.3744128 0.4212815 0.4483319 0.4726882 0.5047689 0.7241171 0.7459070 0.7820237 0.7870034 0.7984011 0.8202714 0.8315593 0.8368038 0.8605134 0.8657622 0.8795473 0.8932405 0.9565933 1.0115113 1.0544631 1.1050612 1.1595665 1.1975985 1.2492607 1.2633951 1.2814954 1.3230043 1.3617816 1.4176030 1.4523129 1.4913177 1.5195599 1.5869732 1.6473053 1.6639836 1.7031958 1.7235766 1.7270175 1.7606540 1.8180518 1.8356210 1.8662487 1.8970713 1.9112153 1.9520699 1.9613865 1.9758400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 523.630 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.35714 0.50000 707 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911920 -3.4897037 -3.4852366 -3.4837713 -3.4806997 -3.4803746 -2.5390580 -2.5384257 -2.1097179 -2.1096760 -2.1091216 -2.1091131 -2.1087728 -2.1087562 -2.1086101 -2.1085526 -2.1071122 -2.1071114 -1.3736352 -1.3618669 -1.1486835 -1.1462331 -1.1451174 -1.1428303 -1.1193718 -1.1129217 -0.3422607 -0.3170183 -0.0593107 -0.0354497 0.0043284 0.0118731 0.0466227 0.0758726 0.0981051 0.1145566 0.2080137 0.2197583 0.2293489 0.2541748 0.2837909 0.3016543 0.3104086 0.3361936 0.3578794 0.3744163 0.4211182 0.4481361 0.4727243 0.5048899 0.7263943 0.7481073 0.7849817 0.7863964 0.7962538 0.8192311 0.8316529 0.8351571 0.8611712 0.8656742 0.8784866 0.8885683 0.9561273 1.0152179 1.0521587 1.1011735 1.1613852 1.1965891 1.2531949 1.2641682 1.3041082 1.3064660 1.3597375 1.4309805 1.4558938 1.4836771 1.5070331 1.5828205 1.6466723 1.6619844 1.7163353 1.7211148 1.7233039 1.7504764 1.8195293 1.8373076 1.8728093 1.8967411 1.9058502 1.9495783 1.9646736 1.9730150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1249.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1322.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 558.614 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.498 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.39286 0.00000 708 MATRIX SIZE 877 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911598 -3.4900288 -3.4849237 -3.4838112 -3.4806619 -3.4804107 -2.5389158 -2.5384354 -2.1097066 -2.1096825 -2.1091439 -2.1091073 -2.1088003 -2.1087882 -2.1085961 -2.1085751 -2.1071058 -2.1070892 -1.3728220 -1.3638986 -1.1484494 -1.1465145 -1.1450448 -1.1431447 -1.1181075 -1.1131802 -0.3366932 -0.3164732 -0.0572379 -0.0404268 0.0065019 0.0130120 0.0522119 0.0752660 0.0900437 0.1036032 0.2171536 0.2232963 0.2358407 0.2559622 0.2856650 0.2949874 0.3100809 0.3297929 0.3578966 0.3744188 0.4178611 0.4380538 0.4749529 0.4978082 0.7095601 0.7151166 0.7672059 0.7787462 0.8232201 0.8322535 0.8362964 0.8482197 0.8510551 0.8679461 0.8902391 0.9393236 0.9878256 1.0190451 1.0302825 1.0925386 1.1689779 1.2059903 1.2275589 1.2322667 1.2899941 1.3053887 1.3282035 1.3759273 1.4379164 1.5755605 1.6141101 1.6303984 1.6609401 1.6749627 1.7045590 1.7290104 1.7422076 1.7576010 1.8072626 1.8479708 1.8694031 1.8905877 1.9158460 1.9286565 1.9567621 1.9683714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1191.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1445.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 548.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.537 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.39286 0.08333 709 MATRIX SIZE 879 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911599 -3.4900287 -3.4849242 -3.4838107 -3.4806611 -3.4804116 -2.5389159 -2.5384355 -2.1097067 -2.1096824 -2.1091414 -2.1091046 -2.1088129 -2.1087915 -2.1086023 -2.1085901 -2.1071080 -2.1070991 -1.3728221 -1.3638979 -1.1484537 -1.1465141 -1.1450469 -1.1431489 -1.1181056 -1.1131829 -0.3366603 -0.3164926 -0.0573753 -0.0404527 0.0065094 0.0129559 0.0522266 0.0752355 0.0903652 0.1038162 0.2168924 0.2231177 0.2358708 0.2559225 0.2856701 0.2949822 0.3100912 0.3298564 0.3578897 0.3744216 0.4177094 0.4378483 0.4749787 0.4979087 0.7100281 0.7173524 0.7681421 0.7791371 0.8224728 0.8310835 0.8353565 0.8466743 0.8533549 0.8678053 0.8895247 0.9390986 0.9883232 0.9957571 1.0505550 1.0924929 1.1665467 1.2063360 1.2270492 1.2360200 1.2912395 1.3107247 1.3287686 1.3758969 1.4414503 1.5675736 1.6100806 1.6271113 1.6565235 1.6809692 1.7010695 1.7253229 1.7440732 1.7589105 1.8093978 1.8401700 1.8748576 1.8918358 1.9199397 1.9285494 1.9403394 1.9860762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.39286 0.16667 710 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911603 -3.4900281 -3.4849242 -3.4838104 -3.4806599 -3.4804118 -2.5389160 -2.5384353 -2.1097098 -2.1096810 -2.1091275 -2.1091097 -2.1088095 -2.1087836 -2.1085939 -2.1085897 -2.1071043 -2.1070762 -1.3728211 -1.3638987 -1.1484585 -1.1465177 -1.1450387 -1.1431446 -1.1181015 -1.1131830 -0.3365707 -0.3165458 -0.0577439 -0.0405228 0.0065269 0.0128097 0.0522691 0.0751493 0.0912494 0.1043991 0.2161738 0.2226319 0.2359547 0.2558189 0.2856806 0.2949759 0.3101295 0.3300273 0.3578812 0.3744200 0.4173176 0.4372989 0.4750637 0.4981776 0.7123007 0.7229480 0.7707404 0.7802122 0.8200613 0.8265489 0.8351402 0.8449508 0.8566164 0.8674444 0.8877086 0.9370736 0.9683796 0.9927486 1.0624524 1.0963016 1.1623245 1.2090876 1.2221368 1.2487933 1.2946950 1.3249190 1.3309513 1.3754706 1.4514466 1.5447560 1.6039828 1.6140580 1.6548126 1.6784467 1.6939183 1.7270136 1.7481020 1.7580532 1.8159032 1.8267772 1.8780836 1.8868505 1.9261521 1.9281975 1.9473073 1.9937585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 526.728 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.39286 0.25000 711 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911601 -3.4900277 -3.4849240 -3.4838106 -3.4806596 -3.4804113 -2.5389158 -2.5384350 -2.1097158 -2.1096830 -2.1091250 -2.1091095 -2.1087947 -2.1087681 -2.1085943 -2.1085835 -2.1071006 -2.1070774 -1.3728204 -1.3638973 -1.1484634 -1.1465197 -1.1450313 -1.1431417 -1.1180992 -1.1131824 -0.3364472 -0.3166197 -0.0582384 -0.0406253 0.0065501 0.0126117 0.0523270 0.0750349 0.0924723 0.1051945 0.2151695 0.2219599 0.2360682 0.2556898 0.2856944 0.2949666 0.3101879 0.3302568 0.3578680 0.3744129 0.4167888 0.4365607 0.4751797 0.4985177 0.7167298 0.7304348 0.7743693 0.7818386 0.8142777 0.8220175 0.8358310 0.8431819 0.8592875 0.8669105 0.8852437 0.9274963 0.9520053 0.9987130 1.0596442 1.1015856 1.1599564 1.2111162 1.2245305 1.2632845 1.2978896 1.3350346 1.3466781 1.3740202 1.4657475 1.5147629 1.5878311 1.5986586 1.6591102 1.6683287 1.6856464 1.7354269 1.7487342 1.7535115 1.8164006 1.8240600 1.8575656 1.8985551 1.9273706 1.9379197 1.9727146 1.9843534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 520.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.39286 0.33333 712 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911603 -3.4900274 -3.4849242 -3.4838103 -3.4806596 -3.4804106 -2.5389159 -2.5384347 -2.1097130 -2.1096798 -2.1091292 -2.1091136 -2.1087778 -2.1087605 -2.1086109 -2.1085803 -2.1070936 -2.1070716 -1.3728173 -1.3638977 -1.1484697 -1.1465226 -1.1450178 -1.1431459 -1.1180969 -1.1131801 -0.3363225 -0.3166946 -0.0587254 -0.0407332 0.0065715 0.0124164 0.0523829 0.0749260 0.0937129 0.1059872 0.2141395 0.2212792 0.2361810 0.2555722 0.2857044 0.2949548 0.3102498 0.3304779 0.3578550 0.3744051 0.4162626 0.4358382 0.4752944 0.4988202 0.7226093 0.7382759 0.7779650 0.7838414 0.8065580 0.8186675 0.8366245 0.8412442 0.8613246 0.8663431 0.8824660 0.9110522 0.9471250 1.0072200 1.0515849 1.1005022 1.1596733 1.2070981 1.2399626 1.2779267 1.3004002 1.3398169 1.3636360 1.3809424 1.4730310 1.4937467 1.5542184 1.5915007 1.6565348 1.6743490 1.6765197 1.7364299 1.7404636 1.7556431 1.8052300 1.8217450 1.8606757 1.9110822 1.9267459 1.9481997 1.9695558 1.9912282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 927.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 529.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.39286 0.41667 713 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911601 -3.4900275 -3.4849245 -3.4838095 -3.4806596 -3.4804121 -2.5389160 -2.5384347 -2.1097037 -2.1096828 -2.1091223 -2.1091145 -2.1087834 -2.1087687 -2.1086082 -2.1085629 -2.1071078 -2.1070948 -1.3728176 -1.3638964 -1.1484754 -1.1465242 -1.1450180 -1.1431489 -1.1180902 -1.1131813 -0.3362310 -0.3167503 -0.0590764 -0.0408158 0.0065879 0.0122677 0.0524224 0.0748511 0.0946342 0.1065682 0.2133665 0.2207755 0.2362656 0.2554925 0.2857131 0.2949417 0.3102842 0.3306393 0.3578466 0.3744027 0.4158800 0.4353186 0.4753750 0.4990259 0.7282942 0.7441408 0.7808336 0.7852070 0.8007884 0.8154848 0.8373930 0.8394333 0.8627871 0.8659126 0.8794468 0.8990864 0.9454870 1.0172896 1.0421508 1.0965355 1.1599537 1.2038824 1.2531685 1.2891161 1.3100975 1.3433390 1.3542295 1.4097570 1.4578157 1.4963612 1.5244256 1.5841763 1.6522386 1.6679023 1.6915691 1.7267447 1.7378638 1.7511764 1.7946231 1.8208039 1.8796874 1.9152309 1.9276279 1.9469458 1.9656398 1.9864558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 489.779 Mflops Seclr4(Backtransform (CPU)) : 0.420 42.023 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.32143 0.39286 0.50000 714 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911598 -3.4900275 -3.4849243 -3.4838097 -3.4806601 -3.4804123 -2.5389158 -2.5384350 -2.1097018 -2.1096872 -2.1091238 -2.1091131 -2.1087876 -2.1087640 -2.1086085 -2.1085799 -2.1071145 -2.1071107 -1.3728180 -1.3638958 -1.1484786 -1.1465254 -1.1450163 -1.1431520 -1.1180914 -1.1131813 -0.3361975 -0.3167714 -0.0592027 -0.0408468 0.0065920 0.0122140 0.0524372 0.0748236 0.0949733 0.1067803 0.2130804 0.2205899 0.2362966 0.2554646 0.2857157 0.2949374 0.3102993 0.3306949 0.3578436 0.3743962 0.4157428 0.4351311 0.4754050 0.4990942 0.7308340 0.7461807 0.7831141 0.7842367 0.7991069 0.8138849 0.8380730 0.8383011 0.8635028 0.8657331 0.8776878 0.8951669 0.9449996 1.0244681 1.0352748 1.0946226 1.1601033 1.2027304 1.2577044 1.2911261 1.3273192 1.3380077 1.3459355 1.4241897 1.4581444 1.4820192 1.5205773 1.5804737 1.6510587 1.6640892 1.7080377 1.7144181 1.7386237 1.7440405 1.7926525 1.8211668 1.8953266 1.9065800 1.9329621 1.9391586 1.9712540 1.9803290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1867.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1268.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 471.734 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.42857 0.00000 715 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910810 -3.4903187 -3.4846432 -3.4838928 -3.4806202 -3.4804510 -2.5387867 -2.5384637 -2.1096907 -2.1096651 -2.1091121 -2.1091105 -2.1088237 -2.1087913 -2.1086099 -2.1085887 -2.1071078 -2.1070952 -1.3718126 -1.3658164 -1.1481705 -1.1468197 -1.1448529 -1.1435039 -1.1169340 -1.1136173 -0.3310775 -0.3172689 -0.0562937 -0.0449526 0.0084542 0.0128736 0.0576348 0.0732960 0.0880752 0.0971077 0.2206176 0.2238955 0.2430303 0.2568545 0.2864317 0.2895194 0.3111608 0.3246736 0.3595935 0.3735529 0.4139039 0.4265499 0.4780784 0.4932258 0.7111560 0.7149559 0.7709350 0.7780154 0.8200146 0.8301368 0.8400670 0.8484692 0.8551472 0.8676514 0.8929512 0.9237291 0.9912363 1.0116388 1.0400062 1.0855676 1.1781247 1.2110688 1.2225445 1.2308682 1.2918812 1.3379124 1.3538145 1.3555388 1.4604021 1.5702842 1.6214890 1.6239599 1.6579395 1.6745811 1.6984579 1.7326302 1.7392046 1.7562266 1.7933780 1.8539549 1.8769495 1.8887841 1.9268449 1.9272911 1.9423606 1.9706461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 420.796 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.42857 0.08333 716 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910814 -3.4903187 -3.4846433 -3.4838925 -3.4806196 -3.4804516 -2.5387872 -2.5384635 -2.1096914 -2.1096702 -2.1091075 -2.1091029 -2.1088196 -2.1088013 -2.1086029 -2.1085914 -2.1070987 -2.1070900 -1.3718124 -1.3658177 -1.1481724 -1.1468205 -1.1448494 -1.1435047 -1.1169318 -1.1136183 -0.3310496 -0.3172807 -0.0564244 -0.0450020 0.0084561 0.0128262 0.0576476 0.0732733 0.0883875 0.0973265 0.2203853 0.2237128 0.2430353 0.2568445 0.2864415 0.2895160 0.3111730 0.3247289 0.3595836 0.3735521 0.4137677 0.4263587 0.4781065 0.4932887 0.7119324 0.7169287 0.7715823 0.7782662 0.8197280 0.8292775 0.8390646 0.8476276 0.8565958 0.8676428 0.8921394 0.9231117 0.9914621 0.9984125 1.0499207 1.0839703 1.1784882 1.2115110 1.2278607 1.2299159 1.2938929 1.3374517 1.3497649 1.3651581 1.4629748 1.5651635 1.6182476 1.6193928 1.6529367 1.6760382 1.6952955 1.7296717 1.7375247 1.7572434 1.8009288 1.8476548 1.8802299 1.8914989 1.9264280 1.9272412 1.9338218 1.9837871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 441.208 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.435 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.42857 0.16667 717 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910813 -3.4903180 -3.4846431 -3.4838921 -3.4806181 -3.4804515 -2.5387871 -2.5384629 -2.1096860 -2.1096685 -2.1091066 -2.1091000 -2.1088011 -2.1087871 -2.1085925 -2.1085861 -2.1070849 -2.1070708 -1.3718098 -1.3658171 -1.1481737 -1.1468210 -1.1448397 -1.1434998 -1.1169275 -1.1136165 -0.3309725 -0.3173130 -0.0567799 -0.0451364 0.0084611 0.0127033 0.0576853 0.0732106 0.0892448 0.0979258 0.2197431 0.2232110 0.2430462 0.2568237 0.2864712 0.2895109 0.3112085 0.3248804 0.3595654 0.3735476 0.4134097 0.4258466 0.4781831 0.4934508 0.7147854 0.7220347 0.7733208 0.7790594 0.8187032 0.8256126 0.8383085 0.8458836 0.8593126 0.8676057 0.8900223 0.9207815 0.9761112 0.9949981 1.0577465 1.0825900 1.1790258 1.2152674 1.2234077 1.2451224 1.3003621 1.3330821 1.3566725 1.3760070 1.4704664 1.5491210 1.6053113 1.6102813 1.6486843 1.6661054 1.6962251 1.7211505 1.7388639 1.7561605 1.8178091 1.8339613 1.8696845 1.9005987 1.9290154 1.9329177 1.9383816 1.9939858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1376.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 374.909 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.32143 0.42857 0.25000 718 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910812 -3.4903182 -3.4846429 -3.4838923 -3.4806187 -3.4804504 -2.5387869 -2.5384629 -2.1096949 -2.1096682 -2.1091072 -2.1090997 -2.1088026 -2.1087829 -2.1085949 -2.1085826 -2.1070831 -2.1070748 -1.3718098 -1.3658164 -1.1481796 -1.1468234 -1.1448362 -1.1434976 -1.1169267 -1.1136156 -0.3308665 -0.3173585 -0.0572592 -0.0453262 0.0084628 0.0125372 0.0577342 0.0731266 0.0904279 0.0987425 0.2188430 0.2225166 0.2430586 0.2568021 0.2865091 0.2894971 0.3112578 0.3250764 0.3595379 0.3735299 0.4129219 0.4251543 0.4782880 0.4936464 0.7197463 0.7290716 0.7755530 0.7803125 0.8154678 0.8200625 0.8391268 0.8441050 0.8618149 0.8674715 0.8869668 0.9153826 0.9587843 0.9989300 1.0542326 1.0845740 1.1767504 1.2150912 1.2294494 1.2635777 1.3085424 1.3340338 1.3676132 1.3851622 1.4808959 1.5254328 1.5816707 1.5993574 1.6512800 1.6536441 1.6976988 1.7119960 1.7396874 1.7510384 1.8169974 1.8365385 1.8521828 1.9155765 1.9304157 1.9425763 1.9604056 1.9905832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 884.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 720.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 535.802 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.42857 0.33333 719 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910811 -3.4903180 -3.4846428 -3.4838928 -3.4806187 -3.4804506 -2.5387873 -2.5384632 -2.1096972 -2.1096722 -2.1091255 -2.1091072 -2.1087913 -2.1087786 -2.1086027 -2.1085699 -2.1070896 -2.1070835 -1.3718081 -1.3658180 -1.1481849 -1.1468290 -1.1448293 -1.1434992 -1.1169309 -1.1136161 -0.3307600 -0.3174050 -0.0577307 -0.0455189 0.0084671 0.0123689 0.0577829 0.0730437 0.0916259 0.0995578 0.2179175 0.2218114 0.2430794 0.2567895 0.2865437 0.2894817 0.3113074 0.3252632 0.3595090 0.3735173 0.4124382 0.4244751 0.4783898 0.4938297 0.7260761 0.7366024 0.7775327 0.7819207 0.8086204 0.8159155 0.8405753 0.8431171 0.8639331 0.8673619 0.8832074 0.9070547 0.9483301 1.0043846 1.0463544 1.0857003 1.1726842 1.2097589 1.2445567 1.2807471 1.3143518 1.3456259 1.3790583 1.3913671 1.4822727 1.5109099 1.5495262 1.5904913 1.6453260 1.6610024 1.6907776 1.7095428 1.7329298 1.7441939 1.8034847 1.8295350 1.8691780 1.9286970 1.9304558 1.9545736 1.9681459 1.9930834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1052.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1441.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 529.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 864.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.42857 0.41667 720 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910812 -3.4903173 -3.4846422 -3.4838930 -3.4806184 -3.4804517 -2.5387873 -2.5384629 -2.1096898 -2.1096757 -2.1091192 -2.1091089 -2.1087969 -2.1087572 -2.1085986 -2.1085686 -2.1071085 -2.1070984 -1.3718069 -1.3658182 -1.1481840 -1.1468346 -1.1448232 -1.1435012 -1.1169294 -1.1136153 -0.3306815 -0.3174394 -0.0580719 -0.0456600 0.0084713 0.0122423 0.0578176 0.0729893 0.0925120 0.1001533 0.2172239 0.2212919 0.2430996 0.2567837 0.2865683 0.2894704 0.3113458 0.3253955 0.3594910 0.3735063 0.4120901 0.4239876 0.4784571 0.4939494 0.7320965 0.7424324 0.7792128 0.7829471 0.8027069 0.8118328 0.8419520 0.8431703 0.8654112 0.8678212 0.8787118 0.8999084 0.9436076 1.0102041 1.0388634 1.0853409 1.1695900 1.2060711 1.2554181 1.2892806 1.3295076 1.3561811 1.3782330 1.4039196 1.4695921 1.5053736 1.5295445 1.5830811 1.6409826 1.6737017 1.6827599 1.7097290 1.7221360 1.7352181 1.7920841 1.8294246 1.8903688 1.9277595 1.9384260 1.9581209 1.9628717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2210.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1227.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 559.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.42857 0.50000 721 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910808 -3.4903171 -3.4846427 -3.4838932 -3.4806184 -3.4804512 -2.5387873 -2.5384630 -2.1096916 -2.1096746 -2.1091182 -2.1091180 -2.1087883 -2.1087714 -2.1085915 -2.1085719 -2.1071044 -2.1070993 -1.3718074 -1.3658180 -1.1481876 -1.1468338 -1.1448241 -1.1434992 -1.1169296 -1.1136149 -0.3306521 -0.3174520 -0.0581953 -0.0457123 0.0084723 0.0121977 0.0578288 0.0729696 0.0928398 0.1003715 0.2169653 0.2211002 0.2431079 0.2567829 0.2865798 0.2894654 0.3113625 0.3254458 0.3594813 0.3734981 0.4119611 0.4238089 0.4784848 0.4939902 0.7348194 0.7445190 0.7805759 0.7824961 0.8007736 0.8096227 0.8425899 0.8433507 0.8657364 0.8689834 0.8758502 0.8973654 0.9422809 1.0132310 1.0352634 1.0849574 1.1685003 1.2047700 1.2592040 1.2903591 1.3463982 1.3597750 1.3665214 1.4138868 1.4682976 1.4885558 1.5322031 1.5795435 1.6396370 1.6734724 1.6929452 1.7005564 1.7201244 1.7293929 1.7885000 1.8305630 1.9018911 1.9263587 1.9384372 1.9539380 1.9654818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 887.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1478.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 557.936 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.299 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.46429 0.00000 722 MATRIX SIZE 873 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909560 -3.4905722 -3.4843968 -3.4840191 -3.4805767 -3.4804918 -2.5386750 -2.5385129 -2.1096845 -2.1096658 -2.1091129 -2.1091009 -2.1088271 -2.1087815 -2.1086125 -2.1085905 -2.1070890 -2.1070784 -1.3706037 -1.3675904 -1.1478413 -1.1471470 -1.1445737 -1.1438720 -1.1158954 -1.1142226 -0.3261582 -0.3191502 -0.0545578 -0.0488454 0.0100701 0.0123058 0.0625556 0.0704757 0.0876794 0.0921895 0.2228070 0.2241421 0.2493829 0.2567169 0.2860529 0.2861873 0.3131890 0.3200510 0.3630695 0.3712659 0.4121256 0.4179714 0.4814638 0.4890008 0.7126823 0.7146021 0.7739667 0.7770100 0.8198247 0.8265348 0.8437383 0.8481038 0.8592220 0.8659062 0.8969893 0.9116657 0.9949173 1.0049499 1.0508471 1.0745843 1.1907865 1.2136769 1.2173773 1.2276464 1.2977552 1.3273249 1.3661975 1.3731192 1.4943071 1.5631769 1.6123758 1.6286076 1.6542177 1.6710425 1.6822624 1.7086908 1.7400330 1.7524204 1.8190531 1.8633299 1.8650056 1.8899226 1.9266447 1.9317205 1.9592351 1.9745045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 970.901 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1522.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 528.538 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.46429 0.08333 723 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909562 -3.4905722 -3.4843968 -3.4840190 -3.4805773 -3.4804928 -2.5386755 -2.5385127 -2.1096818 -2.1096675 -2.1091106 -2.1091018 -2.1088161 -2.1088001 -2.1086052 -2.1086016 -2.1070964 -2.1070856 -1.3706032 -1.3675921 -1.1478438 -1.1471478 -1.1445739 -1.1438759 -1.1158934 -1.1142238 -0.3261381 -0.3191516 -0.0546770 -0.0489206 0.0100601 0.0122709 0.0625645 0.0704651 0.0879674 0.0924240 0.2225915 0.2239517 0.2493739 0.2567176 0.2860535 0.2861988 0.3132070 0.3200910 0.3630553 0.3712578 0.4119864 0.4177993 0.4814897 0.4890347 0.7137414 0.7162741 0.7743097 0.7772067 0.8197566 0.8261205 0.8427660 0.8472773 0.8601575 0.8661253 0.8960399 0.9107329 0.9943666 0.9985896 1.0538207 1.0725903 1.1934594 1.2169405 1.2203562 1.2263865 1.2984667 1.3246592 1.3703173 1.3782175 1.4958147 1.5605283 1.6107295 1.6252006 1.6459291 1.6641602 1.6826412 1.7094810 1.7382848 1.7523303 1.8265575 1.8569905 1.8703128 1.8905314 1.9246204 1.9252716 1.9608898 1.9845009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1348.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 540.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 872.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.46429 0.16667 724 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909555 -3.4905721 -3.4843967 -3.4840190 -3.4805763 -3.4804924 -2.5386753 -2.5385125 -2.1096807 -2.1096675 -2.1091063 -2.1090991 -2.1088155 -2.1087910 -2.1085931 -2.1085872 -2.1070832 -2.1070682 -1.3706023 -1.3675908 -1.1478451 -1.1471493 -1.1445672 -1.1438711 -1.1158897 -1.1142213 -0.3260828 -0.3191559 -0.0549977 -0.0491261 0.0100417 0.0121820 0.0625884 0.0704345 0.0887596 0.0930682 0.2219994 0.2234268 0.2493603 0.2567269 0.2860727 0.2862286 0.3132576 0.3202143 0.3630285 0.3712405 0.4116179 0.4173372 0.4815612 0.4891384 0.7171412 0.7208125 0.7752140 0.7777894 0.8192274 0.8240871 0.8413741 0.8455106 0.8622146 0.8667945 0.8934226 0.9079383 0.9839924 0.9944539 1.0566231 1.0697486 1.1964790 1.2198307 1.2225866 1.2379301 1.3023320 1.3206520 1.3802676 1.3893809 1.5002170 1.5519342 1.5992165 1.6189870 1.6308358 1.6499175 1.6834132 1.7075708 1.7358803 1.7512183 1.8425761 1.8445686 1.8619961 1.8991085 1.9291834 1.9300198 1.9621780 1.9947107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1463.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 519.529 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.46429 0.25000 725 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909557 -3.4905720 -3.4843960 -3.4840192 -3.4805766 -3.4804915 -2.5386753 -2.5385123 -2.1096881 -2.1096717 -2.1090999 -2.1090932 -2.1088046 -2.1087968 -2.1085969 -2.1085752 -2.1070787 -2.1070695 -1.3706006 -1.3675916 -1.1478481 -1.1471515 -1.1445632 -1.1438666 -1.1158891 -1.1142215 -0.3260075 -0.3191625 -0.0554346 -0.0494075 0.0100129 0.0120617 0.0626210 0.0703930 0.0898507 0.0939476 0.2211712 0.2226989 0.2493429 0.2567459 0.2861059 0.2862578 0.3133333 0.3203667 0.3629896 0.3712181 0.4111235 0.4167082 0.4816592 0.4892669 0.7226271 0.7273520 0.7763054 0.7787086 0.8169151 0.8194242 0.8415883 0.8441313 0.8644125 0.8675668 0.8896082 0.9033211 0.9703051 0.9933094 1.0539434 1.0703728 1.1931141 1.2137349 1.2365079 1.2567360 1.3103669 1.3235258 1.3909946 1.4006619 1.5055916 1.5379912 1.5744819 1.6048730 1.6270766 1.6410054 1.6834817 1.7013310 1.7316302 1.7463925 1.8282239 1.8411460 1.8659351 1.9151517 1.9403353 1.9469406 1.9645962 1.9950192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 841.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1526.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 546.862 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.957 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.46429 0.33333 726 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909558 -3.4905711 -3.4843960 -3.4840188 -3.4805764 -3.4804924 -2.5386754 -2.5385120 -2.1096844 -2.1096680 -2.1090968 -2.1090805 -2.1088021 -2.1087952 -2.1085859 -2.1085744 -2.1070844 -2.1070787 -1.3705989 -1.3675914 -1.1478514 -1.1471541 -1.1445581 -1.1438686 -1.1158842 -1.1142191 -0.3259315 -0.3191691 -0.0558652 -0.0496882 0.0099862 0.0119377 0.0626516 0.0703571 0.0909536 0.0948292 0.2203243 0.2219614 0.2493341 0.2567706 0.2861473 0.2862746 0.3134017 0.3205214 0.3629510 0.3711938 0.4106301 0.4160929 0.4817508 0.4893817 0.7293219 0.7345985 0.7773499 0.7797917 0.8108550 0.8143421 0.8432411 0.8444944 0.8663906 0.8684500 0.8849428 0.8979066 0.9599446 0.9920403 1.0501437 1.0717521 1.1875246 1.2078454 1.2502748 1.2708626 1.3224887 1.3408529 1.3981657 1.4065259 1.5010209 1.5324353 1.5438065 1.5913260 1.6296187 1.6390817 1.6843292 1.6937584 1.7220074 1.7350855 1.8160629 1.8310860 1.8870894 1.9295150 1.9460980 1.9607192 1.9714708 1.9944341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 509.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.46429 0.41667 727 MATRIX SIZE 868 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4909554 -3.4905705 -3.4843958 -3.4840188 -3.4805762 -3.4804926 -2.5386754 -2.5385121 -2.1096818 -2.1096738 -2.1090942 -2.1090809 -2.1087926 -2.1087747 -2.1085837 -2.1085787 -2.1070979 -2.1070902 -1.3705987 -1.3675906 -1.1478526 -1.1471569 -1.1445554 -1.1438684 -1.1158838 -1.1142184 -0.3258755 -0.3191746 -0.0561763 -0.0498941 0.0099681 0.0118469 0.0626730 0.0703309 0.0917675 0.0954755 0.2196900 0.2214129 0.2493330 0.2567921 0.2861952 0.2862712 0.3134540 0.3206303 0.3629235 0.3711734 0.4102747 0.4156481 0.4818148 0.4894645 0.7354632 0.7405409 0.7783711 0.7805625 0.8047034 0.8091709 0.8451303 0.8459653 0.8673603 0.8703742 0.8796623 0.8936666 0.9538737 0.9909772 1.0477957 1.0724425 1.1832273 1.2037545 1.2585938 1.2761689 1.3448447 1.3641548 1.3956677 1.4037902 1.4895305 1.5148305 1.5408002 1.5830125 1.6291021 1.6443601 1.6860622 1.6896329 1.7102658 1.7194368 1.8085411 1.8307795 1.9055043 1.9376827 1.9482367 1.9674408 1.9694405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1038.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1486.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 509.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.46429 0.50000 728 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909553 -3.4905710 -3.4843956 -3.4840186 -3.4805764 -3.4804923 -2.5386754 -2.5385122 -2.1096840 -2.1096732 -2.1090953 -2.1090726 -2.1087933 -2.1087753 -2.1085891 -2.1085701 -2.1070954 -2.1070853 -1.3705990 -1.3675903 -1.1478511 -1.1471575 -1.1445551 -1.1438675 -1.1158830 -1.1142186 -0.3258545 -0.3191769 -0.0562906 -0.0499707 0.0099610 0.0118144 0.0626805 0.0703227 0.0920665 0.0957121 0.2194555 0.2212107 0.2493332 0.2568014 0.2862185 0.2862619 0.3134736 0.3206707 0.3629135 0.3711673 0.4101420 0.4154881 0.4818369 0.4894920 0.7381539 0.7428521 0.7791769 0.7805291 0.8023199 0.8065618 0.8460583 0.8466863 0.8674979 0.8731384 0.8755457 0.8921459 0.9519144 0.9905717 1.0470760 1.0726262 1.1816530 1.2022899 1.2613579 1.2769640 1.3654144 1.3778211 1.3818090 1.4001918 1.4867490 1.5013632 1.5456066 1.5797051 1.6285687 1.6476191 1.6851504 1.6939760 1.7022871 1.7108327 1.8064344 1.8316532 1.9141377 1.9385725 1.9503682 1.9671050 1.9679561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1600.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.50000 0.00000 729 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4907856 -3.4907856 -3.4841882 -3.4841882 -3.4805345 -3.4805345 -2.5385834 -2.5385834 -2.1096736 -2.1096736 -2.1091091 -2.1091091 -2.1088112 -2.1088112 -2.1086077 -2.1086077 -2.1070880 -2.1070880 -1.3691940 -1.3691940 -1.1474966 -1.1474966 -1.1442395 -1.1442395 -1.1149856 -1.1149856 -0.3221351 -0.3221351 -0.0520611 -0.0520611 0.0113559 0.0113559 0.0668676 0.0668676 0.0890299 0.0890299 0.2238706 0.2238706 0.2542249 0.2542249 0.2854035 0.2854035 0.3161643 0.3161643 0.3674458 0.3674458 0.4132089 0.4132089 0.4850906 0.4850906 0.7138641 0.7138641 0.7758223 0.7758223 0.8224894 0.8224894 0.8464803 0.8464803 0.8629442 0.8629442 0.9029602 0.9029602 0.9993758 0.9993758 1.0625414 1.0625414 1.2033153 1.2033153 1.2227106 1.2227106 1.3099228 1.3099228 1.3763506 1.3763506 1.5338089 1.5338089 1.6200440 1.6200440 1.6587820 1.6587820 1.6887389 1.6887389 1.7454496 1.7454496 1.8454372 1.8454372 1.8792160 1.8792160 1.9272952 1.9272952 1.9765136 1.9765136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1011.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 539.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.50000 0.08333 730 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907857 -3.4907857 -3.4841876 -3.4841876 -3.4805347 -3.4805347 -2.5385835 -2.5385835 -2.1096753 -2.1096753 -2.1090989 -2.1090989 -2.1088097 -2.1088097 -2.1086041 -2.1086041 -2.1070809 -2.1070809 -1.3691933 -1.3691933 -1.1474945 -1.1474945 -1.1442396 -1.1442396 -1.1149850 -1.1149850 -0.3221255 -0.3221255 -0.0521611 -0.0521611 0.0113363 0.0113363 0.0668700 0.0668700 0.0892899 0.0892899 0.2236705 0.2236705 0.2542212 0.2542212 0.2854158 0.2854158 0.3161982 0.3161982 0.3674368 0.3674368 0.4130594 0.4130594 0.4851200 0.4851200 0.7152424 0.7152424 0.7760182 0.7760182 0.8224230 0.8224230 0.8456226 0.8456226 0.8635251 0.8635251 0.9019242 0.9019242 0.9969333 0.9969333 1.0618695 1.0618695 1.2079085 1.2079085 1.2224153 1.2224153 1.3090006 1.3090006 1.3809228 1.3809228 1.5340163 1.5340163 1.6175026 1.6175026 1.6498803 1.6498803 1.6891899 1.6891899 1.7453659 1.7453659 1.8502491 1.8502491 1.8774145 1.8774145 1.9237461 1.9237461 1.9822578 1.9822578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 520.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.50000 0.16667 731 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907857 -3.4907857 -3.4841875 -3.4841875 -3.4805346 -3.4805346 -2.5385835 -2.5385835 -2.1096751 -2.1096751 -2.1090979 -2.1090979 -2.1088089 -2.1088089 -2.1085943 -2.1085943 -2.1070789 -2.1070789 -1.3691929 -1.3691929 -1.1474967 -1.1474967 -1.1442368 -1.1442368 -1.1149832 -1.1149832 -0.3220990 -0.3220990 -0.0524321 -0.0524321 0.0112834 0.0112834 0.0668708 0.0668708 0.0900021 0.0900021 0.2231146 0.2231146 0.2542163 0.2542163 0.2854469 0.2854469 0.3162801 0.3162801 0.3674115 0.3674115 0.4126498 0.4126498 0.4851967 0.4851967 0.7191916 0.7191916 0.7765544 0.7765544 0.8215743 0.8215743 0.8438743 0.8438743 0.8649107 0.8649107 0.8989796 0.8989796 0.9905983 0.9905983 1.0606173 1.0606173 1.2111421 1.2111421 1.2297691 1.2297691 1.3089344 1.3089344 1.3916725 1.3916725 1.5342341 1.5342341 1.6066664 1.6066664 1.6343627 1.6343627 1.6881295 1.6881295 1.7442930 1.7442930 1.8496819 1.8496819 1.8792743 1.8792743 1.9287765 1.9287765 1.9876164 1.9876164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1486.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 522.133 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.50000 0.25000 732 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907849 -3.4907849 -3.4841876 -3.4841876 -3.4805337 -3.4805337 -2.5385832 -2.5385832 -2.1096755 -2.1096755 -2.1090928 -2.1090928 -2.1088081 -2.1088081 -2.1085771 -2.1085771 -2.1070662 -2.1070662 -1.3691921 -1.3691921 -1.1474998 -1.1474998 -1.1442293 -1.1442293 -1.1149804 -1.1149804 -0.3220624 -0.3220624 -0.0527977 -0.0527977 0.0112138 0.0112138 0.0668715 0.0668715 0.0909812 0.0909812 0.2223441 0.2223441 0.2542173 0.2542173 0.2854908 0.2854908 0.3163944 0.3163944 0.3673736 0.3673736 0.4120994 0.4120994 0.4852980 0.4852980 0.7252081 0.7252081 0.7772890 0.7772890 0.8184782 0.8184782 0.8432634 0.8432634 0.8665921 0.8665921 0.8946453 0.8946453 0.9827355 0.9827355 1.0597870 1.0597870 1.2061853 1.2061853 1.2462903 1.2462903 1.3150407 1.3150407 1.4029544 1.4029544 1.5322982 1.5322982 1.5860335 1.5860335 1.6263836 1.6263836 1.6855365 1.6855365 1.7390231 1.7390231 1.8355949 1.8355949 1.8939270 1.8939270 1.9449095 1.9449095 1.9872393 1.9872393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1567.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 516.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.50000 0.33333 733 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907849 -3.4907849 -3.4841875 -3.4841875 -3.4805342 -3.4805342 -2.5385832 -2.5385832 -2.1096802 -2.1096802 -2.1090970 -2.1090970 -2.1087979 -2.1087979 -2.1085758 -2.1085758 -2.1070847 -2.1070847 -1.3691907 -1.3691907 -1.1475032 -1.1475032 -1.1442298 -1.1442298 -1.1149810 -1.1149810 -0.3220271 -0.3220271 -0.0531643 -0.0531643 0.0111410 0.0111410 0.0668724 0.0668724 0.0919657 0.0919657 0.2215581 0.2215581 0.2542219 0.2542219 0.2855303 0.2855303 0.3164993 0.3164993 0.3673397 0.3673397 0.4115546 0.4115546 0.4853910 0.4853910 0.7321758 0.7321758 0.7780902 0.7780902 0.8127878 0.8127878 0.8445862 0.8445862 0.8681391 0.8681391 0.8897123 0.8897123 0.9757086 0.9757086 1.0595394 1.0595394 1.2001831 1.2001831 1.2590114 1.2590114 1.3318455 1.3318455 1.4089022 1.4089022 1.5226222 1.5226222 1.5712449 1.5712449 1.6235997 1.6235997 1.6836097 1.6836097 1.7266359 1.7266359 1.8258530 1.8258530 1.9101407 1.9101407 1.9602149 1.9602149 1.9854351 1.9854351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1578.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 517.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.50000 0.41667 734 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4907849 -3.4907849 -3.4841874 -3.4841874 -3.4805346 -3.4805346 -2.5385834 -2.5385834 -2.1096796 -2.1096796 -2.1090983 -2.1090983 -2.1087937 -2.1087937 -2.1085849 -2.1085849 -2.1071011 -2.1071011 -1.3691907 -1.3691907 -1.1475063 -1.1475063 -1.1442307 -1.1442307 -1.1149813 -1.1149813 -0.3220007 -0.3220007 -0.0534307 -0.0534307 0.0110879 0.0110879 0.0668733 0.0668733 0.0926904 0.0926904 0.2209715 0.2209715 0.2542302 0.2542302 0.2855567 0.2855567 0.3165756 0.3165756 0.3673112 0.3673112 0.4111597 0.4111597 0.4854529 0.4854529 0.7382493 0.7382493 0.7788185 0.7788185 0.8068296 0.8068296 0.8465811 0.8465811 0.8694610 0.8694610 0.8854720 0.8854720 0.9709989 0.9709989 1.0595683 1.0595683 1.1957747 1.1957747 1.2649859 1.2649859 1.3575085 1.3575085 1.4034502 1.4034502 1.5083792 1.5083792 1.5682048 1.5682048 1.6232095 1.6232095 1.6851218 1.6851218 1.7102661 1.7102661 1.8226576 1.8226576 1.9236111 1.9236111 1.9652589 1.9652589 1.9864890 1.9864890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 513.996 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.32143 0.50000 0.50000 735 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4907845 -3.4907845 -3.4841877 -3.4841877 -3.4805344 -3.4805344 -2.5385836 -2.5385836 -2.1096814 -2.1096814 -2.1090966 -2.1090966 -2.1087818 -2.1087818 -2.1085902 -2.1085902 -2.1070968 -2.1070968 -1.3691908 -1.3691908 -1.1475060 -1.1475060 -1.1442300 -1.1442300 -1.1149816 -1.1149816 -0.3219908 -0.3219908 -0.0535263 -0.0535263 0.0110700 0.0110700 0.0668725 0.0668725 0.0929564 0.0929564 0.2207556 0.2207556 0.2542343 0.2542343 0.2855689 0.2855689 0.3166079 0.3166079 0.3672986 0.3672986 0.4110144 0.4110144 0.4854808 0.4854808 0.7407751 0.7407751 0.7791619 0.7791619 0.8041937 0.8041937 0.8475540 0.8475540 0.8700937 0.8700937 0.8836665 0.8836665 0.9693628 0.9693628 1.0596112 1.0596112 1.1941863 1.1941863 1.2665960 1.2665960 1.3836663 1.3836663 1.3850468 1.3850468 1.5023211 1.5023211 1.5684510 1.5684510 1.6234344 1.6234344 1.6893411 1.6893411 1.6997264 1.6997264 1.8222105 1.8222105 1.9294891 1.9294891 1.9649034 1.9649034 1.9874869 1.9874869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.030 594.716 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.35714 0.00000 736 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4912500 -3.4900386 -3.4849156 -3.4837231 -3.4806706 -3.4804018 -2.5389199 -2.5384052 -2.1097124 -2.1096682 -2.1091253 -2.1091035 -2.1087998 -2.1087900 -2.1085954 -2.1085762 -2.1071021 -2.1070858 -1.3732302 -1.3636724 -1.1486215 -1.1465096 -1.1451429 -1.1430841 -1.1181149 -1.1128561 -0.3369461 -0.3152386 -0.0586181 -0.0406238 0.0068839 0.0137597 0.0521435 0.0769875 0.0892937 0.1041743 0.2165166 0.2236918 0.2355558 0.2569319 0.2855337 0.2996460 0.3036405 0.3295186 0.3572595 0.3751443 0.4157484 0.4402634 0.4701697 0.4969615 0.7091369 0.7146694 0.7671093 0.7801515 0.8239917 0.8347655 0.8350465 0.8496615 0.8513443 0.8687844 0.8880445 0.9552744 0.9654950 1.0144814 1.0300372 1.1071906 1.1611270 1.2134689 1.2490067 1.2539188 1.2779602 1.2925913 1.3032707 1.3746845 1.4351054 1.5989795 1.6165477 1.6355991 1.6727604 1.6779753 1.6853699 1.7246834 1.7423997 1.7673510 1.8173486 1.8442572 1.8504501 1.8955391 1.9292190 1.9577207 1.9597945 1.9713512 1.9844728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 546.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.35714 0.08333 737 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912500 -3.4900385 -3.4849161 -3.4837229 -3.4806693 -3.4804027 -2.5389201 -2.5384053 -2.1097126 -2.1096686 -2.1091256 -2.1091054 -2.1088151 -2.1087879 -2.1085942 -2.1085921 -2.1071058 -2.1070882 -1.3732302 -1.3636719 -1.1486256 -1.1465100 -1.1451441 -1.1430877 -1.1181134 -1.1128586 -0.3369112 -0.3152614 -0.0587533 -0.0406340 0.0068804 0.0136926 0.0521628 0.0769444 0.0896282 0.1043938 0.2162505 0.2235130 0.2355855 0.2568926 0.2855377 0.2996019 0.3036808 0.3295882 0.3572545 0.3751508 0.4156035 0.4400408 0.4702149 0.4970609 0.7095032 0.7170247 0.7681525 0.7805461 0.8233368 0.8320807 0.8350495 0.8479058 0.8539629 0.8685240 0.8874372 0.9541773 0.9678307 0.9923027 1.0488753 1.1089553 1.1554897 1.2143747 1.2458850 1.2569315 1.2862866 1.2925554 1.3065117 1.3739813 1.4387732 1.5813882 1.6224632 1.6339640 1.6681312 1.6714185 1.6938134 1.7300798 1.7386106 1.7617941 1.8175456 1.8444179 1.8532073 1.8932351 1.9339314 1.9463720 1.9603963 1.9830445 1.9850143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 987.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 540.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 900.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.35714 0.16667 738 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912503 -3.4900386 -3.4849160 -3.4837240 -3.4806694 -3.4804023 -2.5389197 -2.5384057 -2.1097187 -2.1096676 -2.1091559 -2.1091080 -2.1088147 -2.1087831 -2.1086081 -2.1085911 -2.1071116 -2.1070830 -1.3732301 -1.3636736 -1.1486298 -1.1465115 -1.1451398 -1.1430849 -1.1181223 -1.1128585 -0.3368152 -0.3153241 -0.0591226 -0.0406651 0.0068631 0.0135156 0.0522172 0.0768268 0.0905453 0.1049942 0.2155151 0.2230237 0.2356606 0.2567917 0.2855468 0.2994831 0.3038052 0.3297709 0.3572488 0.3751507 0.4152252 0.4394388 0.4703448 0.4973154 0.7115873 0.7228088 0.7711067 0.7816470 0.8209852 0.8260886 0.8349747 0.8461316 0.8572961 0.8676939 0.8858687 0.9487941 0.9675608 0.9744516 1.0631228 1.1169009 1.1411589 1.2194130 1.2401991 1.2637686 1.2923908 1.3037009 1.3178104 1.3717615 1.4492522 1.5494884 1.6202576 1.6311173 1.6573115 1.6640372 1.7006117 1.7385543 1.7387616 1.7492089 1.8196401 1.8436288 1.8599866 1.8790035 1.9430821 1.9433458 1.9648317 1.9807043 1.9880914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 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) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 520.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.35714 0.25000 739 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912504 -3.4900370 -3.4849161 -3.4837229 -3.4806675 -3.4804022 -2.5389196 -2.5384048 -2.1097222 -2.1096784 -2.1091471 -2.1091037 -2.1087862 -2.1087619 -2.1085930 -2.1085766 -2.1071043 -2.1070749 -1.3732271 -1.3636740 -1.1486340 -1.1465127 -1.1451271 -1.1430786 -1.1181173 -1.1128576 -0.3366823 -0.3154110 -0.0596158 -0.0407084 0.0068442 0.0132777 0.0522919 0.0766807 0.0918158 0.1058140 0.2144835 0.2223532 0.2357698 0.2566621 0.2855633 0.2993400 0.3039683 0.3300229 0.3572453 0.3751707 0.4147193 0.4386363 0.4705263 0.4976481 0.7159431 0.7304723 0.7754882 0.7832197 0.8144791 0.8219269 0.8349274 0.8437562 0.8600528 0.8665046 0.8841543 0.9313287 0.9571069 0.9843800 1.0656496 1.1227289 1.1297283 1.2268310 1.2407239 1.2711503 1.2919946 1.3165116 1.3424143 1.3683996 1.4649660 1.5140899 1.5942506 1.6379128 1.6408044 1.6656163 1.6949580 1.7356190 1.7420954 1.7506190 1.8273426 1.8426412 1.8513268 1.8732310 1.9444383 1.9507516 1.9752010 1.9780175 1.9811780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 526.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.35714 0.33333 740 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912502 -3.4900370 -3.4849157 -3.4837229 -3.4806683 -3.4804011 -2.5389198 -2.5384044 -2.1097211 -2.1096770 -2.1091478 -2.1091035 -2.1087667 -2.1087618 -2.1086015 -2.1085697 -2.1070895 -2.1070814 -1.3732250 -1.3636740 -1.1486375 -1.1465160 -1.1451147 -1.1430851 -1.1181128 -1.1128549 -0.3365486 -0.3154986 -0.0600994 -0.0407607 0.0068198 0.0130455 0.0523649 0.0765388 0.0931022 0.1066311 0.2134216 0.2216754 0.2358755 0.2565483 0.2855766 0.2991884 0.3041359 0.3302631 0.3572404 0.3751685 0.4142169 0.4378551 0.4707060 0.4979382 0.7217964 0.7383495 0.7803529 0.7847702 0.8065045 0.8192315 0.8348678 0.8400423 0.8621519 0.8651800 0.8827259 0.9117466 0.9538464 0.9960335 1.0633542 1.1039107 1.1399933 1.2242955 1.2615345 1.2774121 1.2912109 1.3256444 1.3552427 1.3814477 1.4807362 1.4830949 1.5585756 1.6238524 1.6422200 1.6758982 1.6875695 1.7255450 1.7376880 1.7568422 1.8351033 1.8367123 1.8482078 1.8801711 1.9365135 1.9523939 1.9714925 1.9819623 1.9870104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1128.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1410.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 553.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.35714 0.41667 741 MATRIX SIZE 878 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912510 -3.4900373 -3.4849164 -3.4837228 -3.4806687 -3.4804025 -2.5389203 -2.5384049 -2.1097184 -2.1096798 -2.1091553 -2.1091143 -2.1087827 -2.1087650 -2.1086195 -2.1085695 -2.1071163 -2.1070875 -1.3732255 -1.3636752 -1.1486470 -1.1465227 -1.1451165 -1.1430878 -1.1181097 -1.1128572 -0.3364503 -0.3155644 -0.0604505 -0.0408041 0.0068012 0.0128685 0.0524141 0.0764383 0.0940539 0.1072285 0.2126241 0.2211748 0.2359541 0.2564708 0.2855815 0.2990789 0.3042437 0.3304355 0.3572350 0.3751664 0.4138437 0.4372897 0.4708229 0.4981348 0.7275056 0.7440223 0.7841853 0.7859041 0.8009762 0.8170046 0.8347732 0.8354039 0.8637486 0.8641220 0.8818394 0.8984909 0.9521146 1.0068324 1.0608154 1.0884177 1.1455328 1.2210134 1.2820088 1.2897244 1.2899819 1.3313300 1.3447053 1.4129260 1.4581433 1.4992092 1.5200394 1.6092210 1.6437250 1.6816527 1.6943199 1.7201419 1.7310487 1.7448095 1.8363439 1.8378556 1.8666644 1.8795545 1.9222764 1.9503650 1.9699632 1.9869135 1.9880252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1004.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 535.802 Mflops Seclr4(Backtransform (CPU)) : 0.020 883.946 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.35714 0.50000 742 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4912512 -3.4900361 -3.4849164 -3.4837208 -3.4806681 -3.4804036 -2.5389199 -2.5384040 -2.1096932 -2.1096692 -2.1091344 -2.1090983 -2.1087698 -2.1087635 -2.1086097 -2.1085545 -2.1071086 -2.1071085 -1.3732245 -1.3636718 -1.1486442 -1.1465187 -1.1451118 -1.1430925 -1.1180956 -1.1128536 -0.3364140 -0.3155884 -0.0605764 -0.0408171 0.0067962 0.0128051 0.0524338 0.0764113 0.0944061 0.1074480 0.2123281 0.2209963 0.2359866 0.2564439 0.2855888 0.2990463 0.3042812 0.3304964 0.3572415 0.3751818 0.4137107 0.4370876 0.4708677 0.4982026 0.7301071 0.7459470 0.7856392 0.7864108 0.7993173 0.8161528 0.8330512 0.8348503 0.8637346 0.8645046 0.8815706 0.8938613 0.9515524 1.0118793 1.0598863 1.0819156 1.1472478 1.2198163 1.2840947 1.2890496 1.3112688 1.3247910 1.3390191 1.4252715 1.4600605 1.4945228 1.5061892 1.6028756 1.6441334 1.6800193 1.7094010 1.7188595 1.7279291 1.7298168 1.8378674 1.8416504 1.8758748 1.8795316 1.9111852 1.9511240 1.9684762 1.9858731 1.9913240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1741.414 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1212.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 402.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.358 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.35714 0.39286 0.00000 743 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912604 -3.4903383 -3.4846273 -3.4837206 -3.4806377 -3.4804331 -2.5387919 -2.5384004 -2.1096865 -2.1096606 -2.1091438 -2.1091100 -2.1088277 -2.1088104 -2.1085973 -2.1085916 -2.1071058 -2.1071032 -1.3726581 -1.3654123 -1.1484725 -1.1467768 -1.1450737 -1.1433900 -1.1169716 -1.1129693 -0.3313862 -0.3145802 -0.0590462 -0.0453379 0.0091813 0.0144005 0.0575121 0.0766999 0.0861103 0.0974919 0.2200342 0.2245548 0.2429224 0.2593280 0.2868514 0.2940533 0.3025375 0.3240004 0.3574900 0.3755001 0.4094204 0.4275777 0.4710517 0.4916802 0.7104239 0.7145135 0.7711965 0.7802070 0.8203107 0.8348614 0.8390620 0.8514918 0.8554439 0.8699666 0.8884861 0.9374798 0.9642684 1.0022486 1.0397119 1.1130515 1.1610890 1.2176092 1.2533165 1.2604466 1.2923845 1.3130905 1.3293569 1.3487503 1.4494218 1.5936087 1.6287917 1.6335314 1.6757154 1.6836713 1.7125607 1.7306536 1.7405905 1.7619420 1.7852117 1.8412310 1.8596042 1.8897813 1.9205082 1.9530527 1.9653126 1.9685419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 902.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 440.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.011 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.35714 0.39286 0.08333 744 MATRIX SIZE 878 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912607 -3.4903382 -3.4846274 -3.4837204 -3.4806365 -3.4804335 -2.5387919 -2.5384004 -2.1096864 -2.1096602 -2.1091481 -2.1091100 -2.1088246 -2.1088006 -2.1086056 -2.1085923 -2.1071008 -2.1070875 -1.3726577 -1.3654117 -1.1484741 -1.1467778 -1.1450693 -1.1433892 -1.1169715 -1.1129690 -0.3313532 -0.3145988 -0.0591783 -0.0453588 0.0091659 0.0143313 0.0575345 0.0766557 0.0864454 0.0977126 0.2197978 0.2243752 0.2429183 0.2593311 0.2868621 0.2940219 0.3025555 0.3240646 0.3574856 0.3755065 0.4093046 0.4273760 0.4710923 0.4917402 0.7110063 0.7166893 0.7720426 0.7804846 0.8200378 0.8323568 0.8387135 0.8504595 0.8573292 0.8696435 0.8879080 0.9369234 0.9661678 0.9903486 1.0480636 1.1127885 1.1569605 1.2194661 1.2528634 1.2647068 1.2953587 1.3167298 1.3285672 1.3510530 1.4524811 1.5827953 1.6248481 1.6347901 1.6679584 1.6917218 1.7039209 1.7305390 1.7434309 1.7595504 1.7878825 1.8385847 1.8637557 1.8855941 1.9236802 1.9479829 1.9647873 1.9784082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1240.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 378.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.469 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.35714 0.39286 0.16667 745 MATRIX SIZE 875 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912605 -3.4903380 -3.4846274 -3.4837196 -3.4806362 -3.4804329 -2.5387916 -2.5384002 -2.1096905 -2.1096646 -2.1091373 -2.1091033 -2.1088237 -2.1087800 -2.1085994 -2.1085904 -2.1070981 -2.1070841 -1.3726575 -1.3654097 -1.1484781 -1.1467768 -1.1450652 -1.1433851 -1.1169667 -1.1129694 -0.3312619 -0.3146504 -0.0595333 -0.0454168 0.0091152 0.0141466 0.0575962 0.0765401 0.0873667 0.0983144 0.2191400 0.2238845 0.2429054 0.2593408 0.2868957 0.2939390 0.3026066 0.3242405 0.3574758 0.3755088 0.4089943 0.4268312 0.4712071 0.4918826 0.7135173 0.7220953 0.7744218 0.7812911 0.8191076 0.8256503 0.8385762 0.8484556 0.8604377 0.8687139 0.8865593 0.9340511 0.9692384 0.9735594 1.0575759 1.1110429 1.1480934 1.2268533 1.2499526 1.2748518 1.3053115 1.3243938 1.3295010 1.3564862 1.4614131 1.5555357 1.6197430 1.6290795 1.6596468 1.6841756 1.6997298 1.7314108 1.7485010 1.7522187 1.7963346 1.8357484 1.8656236 1.8758766 1.9302569 1.9498532 1.9685741 1.9818335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 681.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 456.495 Mflops Seclr4(Backtransform (CPU)) : 0.020 872.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.35714 0.39286 0.25000 746 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912613 -3.4903373 -3.4846272 -3.4837186 -3.4806350 -3.4804332 -2.5387917 -2.5383994 -2.1096854 -2.1096647 -2.1091309 -2.1090980 -2.1088085 -2.1087725 -2.1085959 -2.1085863 -2.1070899 -2.1070684 -1.3726550 -1.3654096 -1.1484816 -1.1467799 -1.1450548 -1.1433822 -1.1169601 -1.1129675 -0.3311365 -0.3147217 -0.0600119 -0.0454997 0.0090503 0.0138956 0.0576789 0.0763926 0.0886340 0.0991304 0.2182145 0.2232099 0.2428922 0.2593639 0.2869398 0.2938242 0.3026787 0.3244721 0.3574632 0.3755222 0.4085751 0.4260992 0.4713611 0.4920652 0.7182729 0.7293342 0.7778057 0.7824049 0.8160199 0.8185173 0.8386204 0.8454213 0.8632845 0.8674326 0.8850428 0.9260272 0.9555542 0.9823699 1.0601993 1.1038512 1.1418784 1.2345551 1.2534538 1.2855593 1.3142515 1.3274748 1.3452069 1.3635385 1.4750061 1.5219967 1.5943118 1.6292959 1.6562386 1.6702662 1.6929543 1.7383876 1.7432234 1.7489182 1.8046695 1.8396243 1.8475470 1.8833245 1.9340996 1.9526532 1.9726446 1.9838064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1562.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1238.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 546.862 Mflops Seclr4(Backtransform (CPU)) : 0.020 868.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.39286 0.33333 747 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912610 -3.4903367 -3.4846269 -3.4837190 -3.4806357 -3.4804320 -2.5387919 -2.5383992 -2.1096859 -2.1096687 -2.1091269 -2.1091084 -2.1087812 -2.1087796 -2.1086002 -2.1085691 -2.1070864 -2.1070709 -1.3726530 -1.3654105 -1.1484862 -1.1467852 -1.1450441 -1.1433853 -1.1169579 -1.1129656 -0.3310095 -0.3147943 -0.0604812 -0.0455865 0.0089818 0.0136514 0.0577595 0.0762487 0.0899151 0.0999423 0.2172583 0.2225298 0.2428813 0.2593957 0.2869864 0.2937051 0.3027608 0.3246921 0.3574488 0.3755198 0.4081622 0.4253839 0.4715195 0.4922282 0.7244958 0.7368846 0.7812149 0.7837487 0.8079835 0.8158919 0.8386820 0.8413057 0.8656290 0.8661175 0.8836962 0.9137883 0.9487486 0.9949509 1.0576455 1.0908492 1.1407358 1.2312034 1.2746843 1.2949933 1.3163001 1.3318163 1.3590401 1.3809361 1.4841955 1.4960650 1.5587497 1.6228930 1.6582130 1.6655694 1.6863388 1.7322028 1.7394471 1.7471036 1.8036082 1.8372966 1.8565756 1.8912020 1.9337389 1.9429257 1.9763922 1.9899942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1473.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1275.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 552.546 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.39286 0.41667 748 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912615 -3.4903363 -3.4846268 -3.4837192 -3.4806354 -3.4804338 -2.5387923 -2.5383995 -2.1096813 -2.1096711 -2.1091348 -2.1091095 -2.1088027 -2.1087660 -2.1085976 -2.1085657 -2.1071053 -2.1070982 -1.3726523 -1.3654129 -1.1484905 -1.1467915 -1.1450428 -1.1433896 -1.1169572 -1.1129664 -0.3309166 -0.3148482 -0.0608212 -0.0456539 0.0089347 0.0134661 0.0578167 0.0761476 0.0908610 0.1005340 0.2165396 0.2220266 0.2428777 0.2594231 0.2870194 0.2936148 0.3028131 0.3248480 0.3574370 0.3755200 0.4078555 0.4248679 0.4716217 0.4923354 0.7305709 0.7423455 0.7833912 0.7850584 0.8023272 0.8131743 0.8371161 0.8387815 0.8648638 0.8678792 0.8826523 0.9038490 0.9460236 1.0081424 1.0518476 1.0790406 1.1412969 1.2272049 1.2940096 1.3029094 1.3223109 1.3351912 1.3569693 1.4081530 1.4642919 1.5063855 1.5230656 1.6114726 1.6552687 1.6733788 1.6882262 1.7239628 1.7327596 1.7381344 1.8008931 1.8411838 1.8737279 1.8979410 1.9263946 1.9335498 1.9731899 1.9954754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 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) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 526.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.39286 0.50000 749 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912616 -3.4903365 -3.4846266 -3.4837188 -3.4806355 -3.4804343 -2.5387922 -2.5383994 -2.1096759 -2.1096692 -2.1091308 -2.1091126 -2.1088045 -2.1087597 -2.1086083 -2.1085593 -2.1071076 -2.1071041 -1.3726521 -1.3654124 -1.1484909 -1.1467921 -1.1450403 -1.1433921 -1.1169546 -1.1129656 -0.3308823 -0.3148687 -0.0609447 -0.0456796 0.0089170 0.0133999 0.0578377 0.0761136 0.0912086 0.1007506 0.2162730 0.2218438 0.2428782 0.2594346 0.2870296 0.2935779 0.3028353 0.3249053 0.3574339 0.3755235 0.4077464 0.4246806 0.4716615 0.4923738 0.7334037 0.7441153 0.7843320 0.7852843 0.8008088 0.8115954 0.8353955 0.8387918 0.8644113 0.8688476 0.8821797 0.9002100 0.9452452 1.0153880 1.0471813 1.0746891 1.1416591 1.2256822 1.3003547 1.3036189 1.3345950 1.3419917 1.3441939 1.4192516 1.4642837 1.4947199 1.5176451 1.6056168 1.6542604 1.6738728 1.7028728 1.7098797 1.7281843 1.7355336 1.8003521 1.8451372 1.8798587 1.9042313 1.9241937 1.9246457 1.9697557 1.9989710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 531.362 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.707 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.00000 750 MATRIX SIZE 880 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912227 -3.4906012 -3.4843742 -3.4837624 -3.4806037 -3.4804652 -2.5386775 -2.5384142 -2.1096845 -2.1096636 -2.1091383 -2.1091000 -2.1088371 -2.1088060 -2.1086105 -2.1086064 -2.1071090 -2.1070984 -1.3719074 -1.3670377 -1.1482444 -1.1470479 -1.1449190 -1.1437189 -1.1159521 -1.1132552 -0.3263283 -0.3148555 -0.0586649 -0.0494154 0.0110626 0.0145844 0.0624132 0.0754981 0.0841252 0.0918099 0.2226930 0.2251012 0.2499494 0.2619646 0.2871406 0.2884228 0.3037017 0.3187137 0.3594360 0.3750282 0.4048064 0.4157769 0.4731355 0.4869473 0.7118904 0.7145792 0.7749253 0.7795224 0.8190641 0.8335674 0.8439595 0.8526549 0.8592678 0.8699272 0.8901193 0.9204872 0.9660694 0.9908985 1.0508633 1.1050034 1.1737830 1.2188036 1.2567773 1.2597226 1.2852285 1.3228990 1.3516197 1.3618939 1.4718668 1.5876629 1.6259448 1.6392606 1.6713009 1.6825002 1.7123126 1.7330079 1.7418905 1.7502179 1.7764861 1.8450962 1.8684842 1.8822308 1.9254460 1.9518660 1.9639411 1.9683849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.08333 751 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912224 -3.4906011 -3.4843737 -3.4837625 -3.4806028 -3.4804655 -2.5386775 -2.5384142 -2.1096817 -2.1096562 -2.1091417 -2.1091013 -2.1088303 -2.1087974 -2.1086026 -2.1085915 -2.1070969 -2.1070917 -1.3719070 -1.3670384 -1.1482429 -1.1470487 -1.1449132 -1.1437162 -1.1159523 -1.1132522 -0.3263006 -0.3148663 -0.0587826 -0.0494522 0.0110353 0.0145186 0.0624367 0.0754612 0.0844421 0.0920350 0.2224760 0.2249202 0.2499294 0.2620000 0.2871525 0.2884053 0.3037117 0.3187696 0.3594295 0.3750292 0.4047083 0.4156032 0.4731738 0.4869848 0.7126904 0.7164865 0.7754756 0.7797277 0.8189553 0.8317770 0.8431163 0.8518236 0.8607030 0.8698346 0.8895305 0.9199193 0.9678226 0.9855390 1.0527388 1.1021275 1.1722279 1.2217716 1.2558054 1.2631937 1.2888777 1.3230539 1.3542413 1.3654174 1.4740668 1.5807020 1.6242323 1.6355308 1.6627568 1.6871692 1.7096392 1.7252485 1.7397777 1.7518285 1.7854225 1.8415103 1.8708403 1.8803324 1.9264779 1.9499366 1.9620965 1.9761979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 890.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 533.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.16667 752 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912228 -3.4906009 -3.4843735 -3.4837628 -3.4806016 -3.4804656 -2.5386778 -2.5384138 -2.1096794 -2.1096576 -2.1091414 -2.1091110 -2.1088154 -2.1087989 -2.1085988 -2.1085916 -2.1070905 -2.1070687 -1.3719052 -1.3670396 -1.1482447 -1.1470549 -1.1449049 -1.1437139 -1.1159507 -1.1132508 -0.3262240 -0.3148972 -0.0591085 -0.0495552 0.0109576 0.0143394 0.0624962 0.0753662 0.0853104 0.0926461 0.2218698 0.2244216 0.2498743 0.2620928 0.2871905 0.2883581 0.3037367 0.3189231 0.3594083 0.3750252 0.4044329 0.4151295 0.4732676 0.4870722 0.7156053 0.7213622 0.7768999 0.7802910 0.8184112 0.8262060 0.8421435 0.8495379 0.8635335 0.8695410 0.8879765 0.9178226 0.9713939 0.9753923 1.0552336 1.0943555 1.1673474 1.2295157 1.2535958 1.2735061 1.3006311 1.3232035 1.3612454 1.3743490 1.4805926 1.5602030 1.6159079 1.6284369 1.6510514 1.6833545 1.7051588 1.7160960 1.7382020 1.7500259 1.8011510 1.8377964 1.8600934 1.8857371 1.9297518 1.9529069 1.9659722 1.9819266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1348.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 540.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 872.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.42857 0.25000 753 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912228 -3.4906008 -3.4843734 -3.4837623 -3.4806014 -3.4804648 -2.5386776 -2.5384135 -2.1096781 -2.1096567 -2.1091397 -2.1091098 -2.1088107 -2.1087853 -2.1085966 -2.1085835 -2.1070781 -2.1070665 -1.3719043 -1.3670388 -1.1482487 -1.1470560 -1.1449006 -1.1437103 -1.1159462 -1.1132487 -0.3261184 -0.3149406 -0.0595475 -0.0496990 0.0108521 0.0141003 0.0625758 0.0752471 0.0865065 0.0934757 0.2210216 0.2237360 0.2498050 0.2622219 0.2872535 0.2882795 0.3037746 0.3191245 0.3593797 0.3750284 0.4040609 0.4144909 0.4734005 0.4871809 0.7206474 0.7281206 0.7787762 0.7812447 0.8170014 0.8181042 0.8418282 0.8462143 0.8664785 0.8690293 0.8861220 0.9138517 0.9609977 0.9825314 1.0546951 1.0841298 1.1602264 1.2312058 1.2630477 1.2857751 1.3171794 1.3264609 1.3703035 1.3854115 1.4905162 1.5317250 1.5901366 1.6253216 1.6458301 1.6737570 1.6963514 1.7134953 1.7351211 1.7453428 1.8078125 1.8444074 1.8463295 1.8942680 1.9321478 1.9519203 1.9779729 1.9865522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1277.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1330.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 543.095 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.031 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.42857 0.33333 754 MATRIX SIZE 867 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912229 -3.4906000 -3.4843725 -3.4837618 -3.4806019 -3.4804646 -2.5386778 -2.5384132 -2.1096643 -2.1096543 -2.1091181 -2.1091024 -2.1088021 -2.1087937 -2.1085829 -2.1085690 -2.1070810 -2.1070699 -1.3719020 -1.3670382 -1.1482485 -1.1470609 -1.1448945 -1.1437111 -1.1159370 -1.1132472 -0.3260116 -0.3149848 -0.0599806 -0.0498433 0.0107481 0.0138619 0.0626548 0.0751362 0.0877129 0.0943002 0.2201493 0.2230435 0.2497464 0.2623556 0.2873360 0.2881815 0.3038180 0.3193133 0.3593544 0.3750233 0.4036948 0.4138642 0.4735253 0.4872805 0.7270898 0.7353475 0.7803802 0.7825657 0.8095911 0.8143767 0.8417481 0.8426474 0.8680376 0.8698433 0.8842145 0.9085930 0.9522664 0.9943048 1.0492210 1.0747779 1.1539315 1.2252787 1.2829622 1.2959914 1.3248074 1.3446082 1.3798928 1.3956117 1.4917298 1.5133953 1.5556184 1.6177632 1.6512776 1.6666462 1.6859189 1.7133527 1.7268182 1.7369097 1.8026989 1.8413527 1.8641717 1.9013882 1.9340402 1.9414347 1.9817287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 941.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1476.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 503.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 853.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.41667 755 MATRIX SIZE 866 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912229 -3.4905990 -3.4843722 -3.4837616 -3.4806014 -3.4804659 -2.5386779 -2.5384130 -2.1096613 -2.1096520 -2.1091098 -2.1090955 -2.1088092 -2.1087639 -2.1085870 -2.1085653 -2.1070986 -2.1070865 -1.3719009 -1.3670385 -1.1482497 -1.1470636 -1.1448908 -1.1437149 -1.1159338 -1.1132461 -0.3259332 -0.3150176 -0.0602936 -0.0499517 0.0106764 0.0136860 0.0627102 0.0750591 0.0886032 0.0949007 0.2194966 0.2225322 0.2497082 0.2624552 0.2874126 0.2880954 0.3038483 0.3194497 0.3593319 0.3750213 0.4034221 0.4134123 0.4736132 0.4873510 0.7332949 0.7408191 0.7814712 0.7837034 0.8033507 0.8104336 0.8401242 0.8417534 0.8674463 0.8727225 0.8822957 0.9039989 0.9474392 1.0082930 1.0380406 1.0692432 1.1501215 1.2201452 1.2957608 1.3020360 1.3406716 1.3594119 1.3838962 1.4059258 1.4742741 1.5159413 1.5275748 1.6080017 1.6592214 1.6639798 1.6818806 1.7128682 1.7145230 1.7265331 1.7969668 1.8474787 1.8796093 1.9070932 1.9291757 1.9383498 1.9740345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 509.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.50000 756 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912236 -3.4905987 -3.4843725 -3.4837610 -3.4806016 -3.4804667 -2.5386781 -2.5384128 -2.1096551 -2.1096540 -2.1091047 -2.1090942 -2.1088100 -2.1087684 -2.1085932 -2.1085781 -2.1071008 -2.1070930 -1.3719008 -1.3670374 -1.1482503 -1.1470655 -1.1448911 -1.1437186 -1.1159316 -1.1132461 -0.3259044 -0.3150301 -0.0604090 -0.0499917 0.0106484 0.0136212 0.0627281 0.0750331 0.0889302 0.0951197 0.2192531 0.2223466 0.2496950 0.2624917 0.2874446 0.2880542 0.3038600 0.3195000 0.3593240 0.3750189 0.4033226 0.4132463 0.4736426 0.4873729 0.7362006 0.7426493 0.7820923 0.7838914 0.8013834 0.8080320 0.8393009 0.8417464 0.8671593 0.8743445 0.8810924 0.9022013 0.9459387 1.0228610 1.0240216 1.0675806 1.1489144 1.2182376 1.3011859 1.3012288 1.3561005 1.3672849 1.3747686 1.4122872 1.4722904 1.4984709 1.5307252 1.6030374 1.6618241 1.6621326 1.6927994 1.6958206 1.7157590 1.7221774 1.7950331 1.8515615 1.8854662 1.9076631 1.9275445 1.9409147 1.9656279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 943.266 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1445.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 404.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 888.537 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.35714 0.46429 0.00000 757 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911368 -3.4908237 -3.4841587 -3.4838494 -3.4805688 -3.4804996 -2.5385806 -2.5384486 -2.1096740 -2.1096618 -2.1091221 -2.1090898 -2.1088529 -2.1087868 -2.1086157 -2.1086085 -2.1071128 -2.1071044 -1.3709688 -1.3685189 -1.1479628 -1.1473376 -1.1446890 -1.1440613 -1.1150576 -1.1137036 -0.3219948 -0.3161730 -0.0574801 -0.0528211 0.0125367 0.0143113 0.0667523 0.0733884 0.0836237 0.0874898 0.2243384 0.2253247 0.2562747 0.2632292 0.2849617 0.2861657 0.3060345 0.3137637 0.3634328 0.3728814 0.4022483 0.4069368 0.4758674 0.4827620 0.7132191 0.7145200 0.7772098 0.7788124 0.8212007 0.8304465 0.8483283 0.8526984 0.8628011 0.8685848 0.8932721 0.9074535 0.9692299 0.9813632 1.0633993 1.0914472 1.1907099 1.2154894 1.2588202 1.2596184 1.2826577 1.3032660 1.3770083 1.3830764 1.5048082 1.5770214 1.6178385 1.6428275 1.6645541 1.6780282 1.6981353 1.7168779 1.7356886 1.7442060 1.8102922 1.8533470 1.8592107 1.8768499 1.9468530 1.9536824 1.9644298 1.9674851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1430.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 430.911 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.35714 0.46429 0.08333 758 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911362 -3.4908237 -3.4841583 -3.4838501 -3.4805683 -3.4804989 -2.5385808 -2.5384484 -2.1096740 -2.1096619 -2.1091341 -2.1090992 -2.1088267 -2.1087985 -2.1086032 -2.1085955 -2.1071013 -2.1070879 -1.3709677 -1.3685215 -1.1479619 -1.1473430 -1.1446786 -1.1440555 -1.1150608 -1.1137021 -0.3219749 -0.3161746 -0.0575813 -0.0528793 0.0124988 0.0142557 0.0667703 0.0733690 0.0839085 0.0877255 0.2241345 0.2251383 0.2562540 0.2632597 0.2849507 0.2861965 0.3060505 0.3138087 0.3634236 0.3728758 0.4021510 0.4067908 0.4759014 0.4827908 0.7142500 0.7161444 0.7774478 0.7789423 0.8210700 0.8293610 0.8472650 0.8517424 0.8639835 0.8689766 0.8924650 0.9066445 0.9705802 0.9797599 1.0617132 1.0876891 1.1909680 1.2187638 1.2565056 1.2611791 1.2873583 1.3058977 1.3799729 1.3862526 1.5060134 1.5735709 1.6165030 1.6382999 1.6550622 1.6765614 1.6964506 1.7148884 1.7339108 1.7449310 1.8168265 1.8475312 1.8628894 1.8765950 1.9462220 1.9518165 1.9623249 1.9745754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 423.001 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.35714 0.46429 0.16667 759 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911363 -3.4908237 -3.4841574 -3.4838499 -3.4805672 -3.4804989 -2.5385809 -2.5384481 -2.1096690 -2.1096573 -2.1091253 -2.1091002 -2.1088181 -2.1087998 -2.1085939 -2.1085873 -2.1070856 -2.1070690 -1.3709661 -1.3685210 -1.1479598 -1.1473461 -1.1446738 -1.1440532 -1.1150563 -1.1136989 -0.3219210 -0.3161783 -0.0578605 -0.0530400 0.0123947 0.0140961 0.0668170 0.0733263 0.0846910 0.0883668 0.2235670 0.2246249 0.2562067 0.2633476 0.2849230 0.2862738 0.3060918 0.3139301 0.3633938 0.3728661 0.4018730 0.4063958 0.4759821 0.4828598 0.7175811 0.7204641 0.7780773 0.7794000 0.8202957 0.8256750 0.8453867 0.8492651 0.8664924 0.8697990 0.8904386 0.9044266 0.9737859 0.9761934 1.0578274 1.0784655 1.1879965 1.2228520 1.2576748 1.2696399 1.2987731 1.3113087 1.3876322 1.3948615 1.5096419 1.5620728 1.6073511 1.6298243 1.6381050 1.6692163 1.6931461 1.7093655 1.7304375 1.7440297 1.8295744 1.8421757 1.8553803 1.8834084 1.9480779 1.9549060 1.9648968 1.9802137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 954.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1567.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 410.282 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.35714 0.46429 0.25000 760 MATRIX SIZE 870 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911363 -3.4908235 -3.4841574 -3.4838501 -3.4805667 -3.4804983 -2.5385810 -2.5384480 -2.1096704 -2.1096604 -2.1091248 -2.1090982 -2.1088138 -2.1088042 -2.1085859 -2.1085810 -2.1070697 -2.1070525 -1.3709653 -1.3685209 -1.1479645 -1.1473509 -1.1446674 -1.1440482 -1.1150537 -1.1136971 -0.3218468 -0.3161841 -0.0582390 -0.0532595 0.0122532 0.0138822 0.0668747 0.0732687 0.0857681 0.0892399 0.2227773 0.2239153 0.2561481 0.2634669 0.2848911 0.2863707 0.3061495 0.3140900 0.3633497 0.3728474 0.4014951 0.4058578 0.4760894 0.4829449 0.7229577 0.7267089 0.7788497 0.7801223 0.8181010 0.8191911 0.8441132 0.8461500 0.8694558 0.8706932 0.8879565 0.9016274 0.9691227 0.9811636 1.0528592 1.0678543 1.1803412 1.2185454 1.2717851 1.2833649 1.3144853 1.3201385 1.3967450 1.4058460 1.5143756 1.5430160 1.5830659 1.6181330 1.6335946 1.6616965 1.6896896 1.7011712 1.7233221 1.7380437 1.8286083 1.8430196 1.8564753 1.8922723 1.9478266 1.9575931 1.9785358 1.9850903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1215.250 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 676.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 453.357 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.996 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.35714 0.46429 0.33333 761 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911364 -3.4908229 -3.4841568 -3.4838502 -3.4805675 -3.4804988 -2.5385812 -2.5384479 -2.1096617 -2.1096574 -2.1091185 -2.1091016 -2.1088110 -2.1088054 -2.1085779 -2.1085758 -2.1070846 -2.1070771 -1.3709639 -1.3685223 -1.1479647 -1.1473568 -1.1446679 -1.1440522 -1.1150500 -1.1136947 -0.3217720 -0.3161907 -0.0586146 -0.0534801 0.0121125 0.0136695 0.0669317 0.0732150 0.0868541 0.0901108 0.2219694 0.2231990 0.2560942 0.2635871 0.2848636 0.2864571 0.3062035 0.3142343 0.3633096 0.3728287 0.4011214 0.4053292 0.4761923 0.4830237 0.7295228 0.7336512 0.7795657 0.7810120 0.8113155 0.8137226 0.8435209 0.8436955 0.8708837 0.8729945 0.8854667 0.8991338 0.9634851 0.9887140 1.0456324 1.0603446 1.1721530 1.2107077 1.2881926 1.2940345 1.3298660 1.3432439 1.4036062 1.4137014 1.5074594 1.5332752 1.5518128 1.6071252 1.6389350 1.6566531 1.6865016 1.6926715 1.7128298 1.7249081 1.8219331 1.8427481 1.8736928 1.8986511 1.9468620 1.9541661 1.9850608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 884.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 458.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 864.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.46429 0.41667 762 MATRIX SIZE 872 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4911365 -3.4908228 -3.4841568 -3.4838506 -3.4805679 -3.4804994 -2.5385813 -2.5384481 -2.1096632 -2.1096525 -2.1091239 -2.1091101 -2.1088189 -2.1088012 -2.1085869 -2.1085744 -2.1071010 -2.1070956 -1.3709633 -1.3685227 -1.1479682 -1.1473597 -1.1446683 -1.1440544 -1.1150526 -1.1136950 -0.3217170 -0.3161961 -0.0588881 -0.0536432 0.0120121 0.0135136 0.0669704 0.0731761 0.0876534 0.0907480 0.2213687 0.2226681 0.2560610 0.2636770 0.2848474 0.2865129 0.3062419 0.3143366 0.3632756 0.3728121 0.4008467 0.4049459 0.4762596 0.4830772 0.7356037 0.7392828 0.7802436 0.7817429 0.8047216 0.8082807 0.8424879 0.8433388 0.8709911 0.8762641 0.8829831 0.8974694 0.9594727 0.9962260 1.0370181 1.0571103 1.1664188 1.2047192 1.2962458 1.2994220 1.3543855 1.3703581 1.4039529 1.4109641 1.4917225 1.5200972 1.5427162 1.5991547 1.6467478 1.6544856 1.6823732 1.6891581 1.7018200 1.7094615 1.8174275 1.8480337 1.8865909 1.9017266 1.9462178 1.9526725 1.9821106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 941.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1476.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 475.796 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.717 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.5 K= 0.35714 0.46429 0.50000 763 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911358 -3.4908217 -3.4841566 -3.4838504 -3.4805671 -3.4804989 -2.5385810 -2.5384476 -2.1096546 -2.1096502 -2.1091099 -2.1091028 -2.1088009 -2.1087841 -2.1085784 -2.1085682 -2.1070939 -2.1070858 -1.3709628 -1.3685212 -1.1479622 -1.1473564 -1.1446641 -1.1440506 -1.1150500 -1.1136919 -0.3216961 -0.3161973 -0.0589851 -0.0536999 0.0119786 0.0134593 0.0669866 0.0731648 0.0879483 0.0909819 0.2211472 0.2224749 0.2560526 0.2637107 0.2848510 0.2865357 0.3062638 0.3143792 0.3632633 0.3728083 0.4007461 0.4048094 0.4762909 0.4831025 0.7383997 0.7413957 0.7807140 0.7819435 0.8023013 0.8055067 0.8422704 0.8434161 0.8710291 0.8785723 0.8810950 0.8969093 0.9580496 0.9999569 1.0327486 1.0562769 1.1644491 1.2025713 1.2988569 1.3003648 1.3745582 1.3886668 1.3931151 1.4033631 1.4878797 1.5063758 1.5467190 1.5956995 1.6505040 1.6545646 1.6829136 1.6893948 1.6922227 1.7037556 1.8161005 1.8510767 1.8910759 1.9024204 1.9451535 1.9560807 1.9766046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1459.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 561.251 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.50000 0.00000 764 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910032 -3.4910032 -3.4839829 -3.4839829 -3.4805344 -3.4805344 -2.5385043 -2.5385043 -2.1096678 -2.1096678 -2.1091276 -2.1091276 -2.1088182 -2.1088182 -2.1086124 -2.1086124 -2.1071186 -2.1071186 -1.3698368 -1.3698368 -1.1476555 -1.1476555 -1.1443936 -1.1443936 -1.1143105 -1.1143105 -0.3185689 -0.3185689 -0.0555220 -0.0555220 0.0136198 0.0136198 0.0704387 0.0704387 0.0847362 0.0847362 0.2251322 0.2251322 0.2611705 0.2611705 0.2847224 0.2847224 0.3094335 0.3094335 0.3685768 0.3685768 0.4025418 0.4025418 0.4790831 0.4790831 0.7141008 0.7141008 0.7781813 0.7781813 0.8257688 0.8257688 0.8512189 0.8512189 0.8660831 0.8660831 0.8986449 0.8986449 0.9741331 0.9741331 1.0770701 1.0770701 1.2057330 1.2057330 1.2595244 1.2595244 1.2888728 1.2888728 1.3881215 1.3881215 1.5443060 1.5443060 1.6288990 1.6288990 1.6687431 1.6687431 1.7013899 1.7013899 1.7388768 1.7388768 1.8403975 1.8403975 1.8649710 1.8649710 1.9562709 1.9562709 1.9659419 1.9659419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.50000 0.08333 765 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910033 -3.4910033 -3.4839830 -3.4839830 -3.4805337 -3.4805337 -2.5385044 -2.5385044 -2.1096704 -2.1096704 -2.1091287 -2.1091287 -2.1088221 -2.1088221 -2.1086125 -2.1086125 -2.1071048 -2.1071048 -1.3698365 -1.3698365 -1.1476573 -1.1476573 -1.1443903 -1.1443903 -1.1143106 -1.1143106 -0.3185596 -0.3185596 -0.0556039 -0.0556039 0.0135722 0.0135722 0.0704418 0.0704418 0.0849913 0.0849913 0.2249369 0.2249369 0.2611725 0.2611725 0.2847409 0.2847409 0.3094634 0.3094634 0.3685688 0.3685688 0.4024207 0.4024207 0.4791098 0.4791098 0.7154181 0.7154181 0.7782993 0.7782993 0.8252376 0.8252376 0.8501852 0.8501852 0.8668688 0.8668688 0.8976889 0.8976889 0.9745496 0.9745496 1.0737166 1.0737166 1.2077396 1.2077396 1.2583861 1.2583861 1.2933583 1.2933583 1.3912839 1.3912839 1.5442376 1.5442376 1.6249050 1.6249050 1.6625011 1.6625011 1.6995687 1.6995687 1.7392752 1.7392752 1.8431614 1.8431614 1.8639027 1.8639027 1.9531055 1.9531055 1.9706214 1.9706214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 529.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.50000 0.16667 766 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910024 -3.4910024 -3.4839824 -3.4839824 -3.4805329 -3.4805329 -2.5385038 -2.5385038 -2.1096653 -2.1096653 -2.1091031 -2.1091031 -2.1088067 -2.1088067 -2.1085875 -2.1085875 -2.1070812 -2.1070812 -1.3698360 -1.3698360 -1.1476505 -1.1476505 -1.1443793 -1.1443793 -1.1143064 -1.1143064 -0.3185329 -0.3185329 -0.0558228 -0.0558228 0.0134408 0.0134408 0.0704550 0.0704550 0.0856907 0.0856907 0.2244030 0.2244030 0.2611820 0.2611820 0.2847906 0.2847906 0.3095441 0.3095441 0.3685469 0.3685469 0.4020996 0.4020996 0.4791799 0.4791799 0.7192287 0.7192287 0.7786851 0.7786851 0.8234050 0.8234050 0.8478149 0.8478149 0.8688404 0.8688404 0.8953667 0.8953667 0.9755705 0.9755705 1.0657925 1.0657925 1.2074666 1.2074666 1.2638773 1.2638773 1.3026013 1.3026013 1.3996644 1.3996644 1.5435740 1.5435740 1.6109096 1.6109096 1.6517925 1.6517925 1.6951371 1.6951371 1.7376350 1.7376350 1.8443225 1.8443225 1.8657697 1.8657697 1.9571471 1.9571471 1.9732309 1.9732309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 977.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1535.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 499.979 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.470 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.50000 0.25000 767 MATRIX SIZE 864 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910022 -3.4910022 -3.4839821 -3.4839821 -3.4805320 -3.4805320 -2.5385036 -2.5385036 -2.1096553 -2.1096553 -2.1090917 -2.1090917 -2.1088035 -2.1088035 -2.1085752 -2.1085752 -2.1070455 -2.1070455 -1.3698344 -1.3698344 -1.1476514 -1.1476514 -1.1443738 -1.1443738 -1.1142992 -1.1142992 -0.3184971 -0.3184971 -0.0561239 -0.0561239 0.0132634 0.0132634 0.0704681 0.0704681 0.0866489 0.0866489 0.2236595 0.2236595 0.2611992 0.2611992 0.2848547 0.2848547 0.3096532 0.3096532 0.3685102 0.3685102 0.4016652 0.4016652 0.4792740 0.4792740 0.7250247 0.7250247 0.7792208 0.7792208 0.8192372 0.8192372 0.8455423 0.8455423 0.8711581 0.8711581 0.8926717 0.8926717 0.9765965 0.9765965 1.0570654 1.0570654 1.2004771 1.2004771 1.2789260 1.2789260 1.3153600 1.3153600 1.4099429 1.4099429 1.5397113 1.5397113 1.5900239 1.5900239 1.6454226 1.6454226 1.6897499 1.6897499 1.7296603 1.7296603 1.8396388 1.8396388 1.8752954 1.8752954 1.9634663 1.9634663 1.9780713 1.9780713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1486.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 519.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.50000 0.33333 768 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910026 -3.4910026 -3.4839820 -3.4839820 -3.4805331 -3.4805331 -2.5385039 -2.5385039 -2.1096564 -2.1096564 -2.1090941 -2.1090941 -2.1088127 -2.1088127 -2.1085773 -2.1085773 -2.1070754 -2.1070754 -1.3698352 -1.3698352 -1.1476576 -1.1476576 -1.1443791 -1.1443791 -1.1142977 -1.1142977 -0.3184623 -0.3184623 -0.0564265 -0.0564265 0.0130844 0.0130844 0.0704787 0.0704787 0.0876096 0.0876096 0.2229032 0.2229032 0.2612143 0.2612143 0.2849117 0.2849117 0.3097485 0.3097485 0.3684688 0.3684688 0.4012314 0.4012314 0.4793556 0.4793556 0.7317245 0.7317245 0.7798005 0.7798005 0.8128287 0.8128287 0.8441386 0.8441386 0.8731777 0.8731777 0.8904910 0.8904910 0.9771688 0.9771688 1.0499519 1.0499519 1.1919074 1.1919074 1.2916506 1.2916506 1.3365916 1.3365916 1.4167329 1.4167329 1.5269960 1.5269960 1.5761425 1.5761425 1.6431420 1.6431420 1.6851298 1.6851298 1.7153193 1.7153193 1.8369341 1.8369341 1.8860292 1.8860292 1.9620448 1.9620448 1.9890040 1.9890040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 914.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1463.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 519.529 Mflops Seclr4(Backtransform (CPU)) : 0.020 870.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.50000 0.41667 769 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910025 -3.4910025 -3.4839820 -3.4839820 -3.4805335 -3.4805335 -2.5385041 -2.5385041 -2.1096564 -2.1096564 -2.1090941 -2.1090941 -2.1088149 -2.1088149 -2.1085781 -2.1085781 -2.1070903 -2.1070903 -1.3698351 -1.3698351 -1.1476614 -1.1476614 -1.1443804 -1.1443804 -1.1142968 -1.1142968 -0.3184366 -0.3184366 -0.0566465 -0.0566465 0.0129561 0.0129561 0.0704852 0.0704852 0.0883159 0.0883159 0.2223426 0.2223426 0.2612306 0.2612306 0.2849536 0.2849536 0.3098195 0.3098195 0.3684378 0.3684378 0.4009167 0.4009167 0.4794143 0.4794143 0.7375949 0.7375949 0.7803815 0.7803815 0.8064810 0.8064810 0.8436101 0.8436101 0.8745484 0.8745484 0.8892933 0.8892933 0.9773020 0.9773020 1.0455665 1.0455665 1.1856895 1.1856895 1.2975450 1.2975450 1.3651846 1.3651846 1.4130187 1.4130187 1.5104940 1.5104940 1.5730162 1.5730162 1.6436627 1.6436627 1.6832067 1.6832067 1.6996163 1.6996163 1.8369180 1.8369180 1.8942241 1.8942241 1.9599224 1.9599224 1.9949388 1.9949388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 977.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1499.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 483.125 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.470 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.35714 0.50000 0.50000 770 MATRIX SIZE 864 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4910019 -3.4910019 -3.4839818 -3.4839818 -3.4805328 -3.4805328 -2.5385036 -2.5385036 -2.1096497 -2.1096497 -2.1090924 -2.1090924 -2.1088003 -2.1088003 -2.1085665 -2.1085665 -2.1070835 -2.1070835 -1.3698336 -1.3698336 -1.1476589 -1.1476589 -1.1443751 -1.1443751 -1.1142943 -1.1142943 -0.3184266 -0.3184266 -0.0567261 -0.0567261 0.0129117 0.0129117 0.0704894 0.0704894 0.0885761 0.0885761 0.2221379 0.2221379 0.2612392 0.2612392 0.2849718 0.2849718 0.3098487 0.3098487 0.3684285 0.3684285 0.4008045 0.4008045 0.4794367 0.4794367 0.7400686 0.7400686 0.7806969 0.7806969 0.8037104 0.8037104 0.8436121 0.8436121 0.8750364 0.8750364 0.8889451 0.8889451 0.9773067 0.9773067 1.0441466 1.0441466 1.1834556 1.1834556 1.2991765 1.2991765 1.3895188 1.3895188 1.3982094 1.3982094 1.5037004 1.5037004 1.5730336 1.5730336 1.6446198 1.6446198 1.6846842 1.6846842 1.6906910 1.6906910 1.8372879 1.8372879 1.8973611 1.8973611 1.9592401 1.9592401 1.9960581 1.9960581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 878 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 878 128 allocate hpanel 0.9 MB dimensions 878 128 allocate spanelus 0.9 MB dimensions 878 128 allocate slen 0.9 MB dimensions 878 128 allocate x2 0.9 MB dimensions 878 128 allocate legendre 11.1 MB dimensions 878 13 128 allocate al,bl (row) 0.3 MB dimensions 878 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 878 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 902.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1471.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 543.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.517 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.39286 0.00000 771 MATRIX SIZE 878 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913128 -3.4906106 -3.4843662 -3.4836746 -3.4806124 -3.4804573 -2.5386788 -2.5383802 -2.1096520 -2.1096498 -2.1091195 -2.1091047 -2.1088534 -2.1088126 -2.1086092 -2.1085972 -2.1071081 -2.1071058 -1.3723467 -1.3668482 -1.1483760 -1.1469997 -1.1450526 -1.1436685 -1.1159595 -1.1129293 -0.3263976 -0.3133909 -0.0600443 -0.0496009 0.0114360 0.0153686 0.0623358 0.0772546 0.0828887 0.0917592 0.2225743 0.2254109 0.2500478 0.2634961 0.2879143 0.2930155 0.2967809 0.3184886 0.3575504 0.3762588 0.4024649 0.4155509 0.4699110 0.4862665 0.7116870 0.7145025 0.7752925 0.7802831 0.8188239 0.8372342 0.8437081 0.8543422 0.8592887 0.8714087 0.8878626 0.9308222 0.9482166 0.9857582 1.0508022 1.1307779 1.1504831 1.2206577 1.2594259 1.2850019 1.3001556 1.3207476 1.3360047 1.3473139 1.4644434 1.5958154 1.6360719 1.6409565 1.6807328 1.6895663 1.7305648 1.7344534 1.7396437 1.7556777 1.7621354 1.8368251 1.8521078 1.8814715 1.9227639 1.9431559 1.9850765 1.9857484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1011.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 523.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.39286 0.08333 772 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913128 -3.4906106 -3.4843658 -3.4836756 -3.4806111 -3.4804563 -2.5386785 -2.5383804 -2.1096564 -2.1096490 -2.1091439 -2.1091050 -2.1088332 -2.1088037 -2.1085958 -2.1085922 -2.1070899 -2.1070848 -1.3723460 -1.3668501 -1.1483752 -1.1470006 -1.1450428 -1.1436613 -1.1159664 -1.1129263 -0.3263669 -0.3134059 -0.0601643 -0.0496224 0.0114016 0.0152935 0.0623651 0.0771985 0.0832178 0.0919825 0.2223576 0.2252326 0.2500187 0.2635469 0.2879330 0.2929415 0.2968286 0.3185508 0.3575481 0.3762654 0.4023845 0.4153741 0.4699593 0.4863057 0.7123574 0.7165161 0.7759367 0.7804938 0.8186745 0.8340688 0.8434574 0.8535794 0.8609986 0.8710335 0.8874584 0.9297853 0.9511498 0.9807381 1.0523877 1.1308401 1.1443746 1.2232545 1.2625091 1.2893219 1.2968795 1.3291275 1.3373135 1.3473285 1.4669417 1.5872885 1.6286194 1.6434937 1.6722333 1.6999195 1.7124181 1.7358741 1.7413118 1.7581373 1.7652546 1.8381197 1.8543914 1.8752930 1.9247402 1.9449945 1.9834019 1.9924922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 884.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 520.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.39286 0.16667 773 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913129 -3.4906105 -3.4843657 -3.4836752 -3.4806107 -3.4804561 -2.5386781 -2.5383804 -2.1096578 -2.1096453 -2.1091458 -2.1091021 -2.1088319 -2.1087914 -2.1086030 -2.1085905 -2.1070894 -2.1070818 -1.3723457 -1.3668499 -1.1483793 -1.1469995 -1.1450408 -1.1436579 -1.1159660 -1.1129256 -0.3262821 -0.3134474 -0.0604922 -0.0496837 0.0112986 0.0150839 0.0624421 0.0770600 0.0841197 0.0925865 0.2217491 0.2247433 0.2499430 0.2636844 0.2879839 0.2927427 0.2969453 0.3187160 0.3575322 0.3762714 0.4021440 0.4148928 0.4700723 0.4863858 0.7150535 0.7215225 0.7777314 0.7811202 0.8179567 0.8266033 0.8428033 0.8513365 0.8640649 0.8699446 0.8865626 0.9265303 0.9594465 0.9695360 1.0547941 1.1285601 1.1305429 1.2315908 1.2634875 1.2997045 1.3046538 1.3365092 1.3472929 1.3477139 1.4743994 1.5622994 1.6220114 1.6360392 1.6644188 1.6895587 1.7076234 1.7336610 1.7413241 1.7488997 1.7809872 1.8431055 1.8560936 1.8628886 1.9284065 1.9458656 1.9846577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 944.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1515.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 415.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.031 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.8 K= 0.39286 0.39286 0.25000 774 MATRIX SIZE 867 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913127 -3.4906104 -3.4843650 -3.4836750 -3.4806101 -3.4804549 -2.5386779 -2.5383797 -2.1096560 -2.1096432 -2.1091443 -2.1091019 -2.1088034 -2.1087788 -2.1085927 -2.1085922 -2.1070708 -2.1070538 -1.3723425 -1.3668491 -1.1483798 -1.1470026 -1.1450286 -1.1436549 -1.1159608 -1.1129210 -0.3261654 -0.3135054 -0.0609311 -0.0497699 0.0111623 0.0148041 0.0625463 0.0768856 0.0853586 0.0934003 0.2208970 0.2240745 0.2498496 0.2638772 0.2880639 0.2924678 0.2971067 0.3189397 0.3575124 0.3762774 0.4018258 0.4142484 0.4702344 0.4864893 0.7199596 0.7283381 0.7802585 0.7819367 0.8162892 0.8175762 0.8418871 0.8476150 0.8672692 0.8687156 0.8856710 0.9211078 0.9583745 0.9718880 1.0556671 1.1076739 1.1298813 1.2358830 1.2714731 1.3116281 1.3220637 1.3428227 1.3470626 1.3642254 1.4862667 1.5290555 1.5969098 1.6388121 1.6600318 1.6661213 1.7032738 1.7370095 1.7394701 1.7408502 1.7903684 1.8412655 1.8556761 1.8669747 1.9303530 1.9382710 1.9922239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 987.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1515.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 413.787 Mflops Seclr4(Backtransform (CPU)) : 0.030 563.767 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.39286 0.39286 0.33333 775 MATRIX SIZE 867 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913137 -3.4906100 -3.4843651 -3.4836746 -3.4806105 -3.4804553 -2.5386785 -2.5383796 -2.1096577 -2.1096446 -2.1091433 -2.1090996 -2.1088065 -2.1087950 -2.1085839 -2.1085737 -2.1070755 -2.1070630 -1.3723423 -1.3668504 -1.1483871 -1.1470099 -1.1450218 -1.1436579 -1.1159556 -1.1129191 -0.3260475 -0.3135648 -0.0613648 -0.0498595 0.0110253 0.0145235 0.0626439 0.0767246 0.0866045 0.0942037 0.2200187 0.2234001 0.2497622 0.2640694 0.2881498 0.2921928 0.2972632 0.3191489 0.3574899 0.3762838 0.4014990 0.4136107 0.4703875 0.4865805 0.7262589 0.7354782 0.7827937 0.7828973 0.8082783 0.8141506 0.8408422 0.8425801 0.8675326 0.8705616 0.8850027 0.9141577 0.9506522 0.9872498 1.0551242 1.0851940 1.1294883 1.2304696 1.2958936 1.3220351 1.3310587 1.3463936 1.3560201 1.3842961 1.4951512 1.5010572 1.5608941 1.6435863 1.6493535 1.6577447 1.6973107 1.7288057 1.7362285 1.7377616 1.7925407 1.8362567 1.8711040 1.8763510 1.9233956 1.9303969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1486.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 421.238 Mflops Seclr4(Backtransform (CPU)) : 0.020 857.020 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.39286 0.39286 0.41667 776 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913138 -3.4906092 -3.4843645 -3.4836748 -3.4806100 -3.4804565 -2.5386792 -2.5383798 -2.1096674 -2.1096597 -2.1091206 -2.1091012 -2.1088131 -2.1087699 -2.1085989 -2.1085513 -2.1070994 -2.1070806 -1.3723405 -1.3668515 -1.1483887 -1.1470155 -1.1450206 -1.1436607 -1.1159527 -1.1129233 -0.3259610 -0.3136087 -0.0616781 -0.0499277 0.0109303 0.0143166 0.0627158 0.0766119 0.0875220 0.0947875 0.2193602 0.2229003 0.2497060 0.2642121 0.2882241 0.2919927 0.2973730 0.3192967 0.3574676 0.3762896 0.4012628 0.4131528 0.4704938 0.4866488 0.7325066 0.7407118 0.7834204 0.7848058 0.8023191 0.8105831 0.8383405 0.8400058 0.8667599 0.8733904 0.8845867 0.9080137 0.9466331 1.0033636 1.0542732 1.0644359 1.1295204 1.2250336 1.3235309 1.3293606 1.3346741 1.3452746 1.3633180 1.4066875 1.4707581 1.5151290 1.5237898 1.6251849 1.6537009 1.6661692 1.6943115 1.7208913 1.7232531 1.7354859 1.7920691 1.8450387 1.8709555 1.8996004 1.9082907 1.9300883 1.9794040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 934.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1465.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 411.466 Mflops Seclr4(Backtransform (CPU)) : 0.030 566.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.39286 0.39286 0.50000 777 MATRIX SIZE 864 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913138 -3.4906088 -3.4843640 -3.4836736 -3.4806096 -3.4804574 -2.5386789 -2.5383793 -2.1096634 -2.1096561 -2.1091034 -2.1090893 -2.1088093 -2.1087546 -2.1085850 -2.1085588 -2.1071012 -2.1070943 -1.3723397 -1.3668495 -1.1483913 -1.1470137 -1.1450167 -1.1436617 -1.1159471 -1.1129214 -0.3259294 -0.3136246 -0.0617911 -0.0499533 0.0108978 0.0142421 0.0627431 0.0765788 0.0878611 0.0950005 0.2191178 0.2227188 0.2496905 0.2642656 0.2882534 0.2919207 0.2974085 0.3193509 0.3574629 0.3762952 0.4011788 0.4129884 0.4705324 0.4866715 0.7355509 0.7423314 0.7836522 0.7854440 0.8007251 0.8083203 0.8367655 0.8396745 0.8665190 0.8747049 0.8845042 0.9055458 0.9454206 1.0125515 1.0536629 1.0539198 1.1296192 1.2229869 1.3321782 1.3322231 1.3442337 1.3445280 1.3612278 1.4146100 1.4692593 1.5011995 1.5214887 1.6174489 1.6534473 1.6744177 1.6967929 1.7075219 1.7213573 1.7346031 1.7916159 1.8550518 1.8660544 1.9018170 1.9126718 1.9305519 1.9654458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 879 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 879 128 allocate hpanel 0.9 MB dimensions 879 128 allocate spanelus 0.9 MB dimensions 879 128 allocate slen 0.9 MB dimensions 879 128 allocate x2 0.9 MB dimensions 879 128 allocate legendre 11.2 MB dimensions 879 13 128 allocate al,bl (row) 0.3 MB dimensions 879 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 879 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1331.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 700.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 476.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 598.797 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.39286 0.42857 0.00000 778 MATRIX SIZE 879 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913159 -3.4908430 -3.4841428 -3.4836780 -3.4805864 -3.4804816 -2.5385799 -2.5383792 -2.1096472 -2.1096405 -2.1091397 -2.1091071 -2.1088587 -2.1088208 -2.1086098 -2.1085989 -2.1071087 -2.1071058 -1.3718694 -1.3681763 -1.1481957 -1.1472192 -1.1449564 -1.1439627 -1.1151029 -1.1130529 -0.3219563 -0.3130790 -0.0602310 -0.0531868 0.0132269 0.0158662 0.0666110 0.0768604 0.0807778 0.0868848 0.2244326 0.2259441 0.2568911 0.2679412 0.2881275 0.2883083 0.2968013 0.3131968 0.3591367 0.3762729 0.3971516 0.4039434 0.4705078 0.4816373 0.7130097 0.7147758 0.7780195 0.7796178 0.8206273 0.8379610 0.8493525 0.8563742 0.8627280 0.8718163 0.8884617 0.9163800 0.9441127 0.9708149 1.0633918 1.1251527 1.1611599 1.2196579 1.2622190 1.2911188 1.2987498 1.3000321 1.3676841 1.3772569 1.4862125 1.5933234 1.6315258 1.6493119 1.6767104 1.6903960 1.7146426 1.7272734 1.7390600 1.7482115 1.7776710 1.8371999 1.8564126 1.8699590 1.9308710 1.9370430 1.9853848 1.9949276 1.9999019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 533.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 868.909 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.42857 0.08333 779 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913157 -3.4908429 -3.4841427 -3.4836777 -3.4805855 -3.4804803 -2.5385793 -2.5383790 -2.1096467 -2.1096377 -2.1091415 -2.1091036 -2.1088428 -2.1088008 -2.1086081 -2.1085993 -2.1070906 -2.1070810 -1.3718688 -1.3681749 -1.1481960 -1.1472175 -1.1449486 -1.1439540 -1.1151023 -1.1130517 -0.3219306 -0.3130876 -0.0603358 -0.0532164 0.0131766 0.0157887 0.0666430 0.0768128 0.0810801 0.0871105 0.2242275 0.2257651 0.2568562 0.2680263 0.2880286 0.2883914 0.2968170 0.3132558 0.3591302 0.3762783 0.3970838 0.4037981 0.4705506 0.4816642 0.7138262 0.7165504 0.7783981 0.7798335 0.8203287 0.8351325 0.8485973 0.8556317 0.8642709 0.8717063 0.8880943 0.9157677 0.9468969 0.9696114 1.0614334 1.1213058 1.1580249 1.2222032 1.2657732 1.2883026 1.2962279 1.3153972 1.3692735 1.3780508 1.4880489 1.5870165 1.6284399 1.6451962 1.6687141 1.6968205 1.7133038 1.7199747 1.7361811 1.7450818 1.7860740 1.8376607 1.8588617 1.8649760 1.9313869 1.9392599 1.9850891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1682.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1238.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 550.302 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.996 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.42857 0.16667 780 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913162 -3.4908427 -3.4841415 -3.4836773 -3.4805841 -3.4804806 -2.5385795 -2.5383785 -2.1096447 -2.1096384 -2.1091329 -2.1091005 -2.1088209 -2.1087945 -2.1085978 -2.1085915 -2.1070785 -2.1070606 -1.3718665 -1.3681755 -1.1481935 -1.1472209 -1.1449412 -1.1439513 -1.1150986 -1.1130481 -0.3218604 -0.3131119 -0.0606188 -0.0532986 0.0130365 0.0155704 0.0667303 0.0766877 0.0819102 0.0877176 0.2236588 0.2252766 0.2567605 0.2682539 0.2878739 0.2884911 0.2968535 0.3134120 0.3591054 0.3762850 0.3968937 0.4034012 0.4706558 0.4817303 0.7167589 0.7210417 0.7794130 0.7803504 0.8192793 0.8280442 0.8467777 0.8530931 0.8674560 0.8714881 0.8872655 0.9140348 0.9549005 0.9662249 1.0570516 1.1099798 1.1503534 1.2264929 1.2691281 1.2979649 1.3073934 1.3299623 1.3736498 1.3811466 1.4934861 1.5668669 1.6209883 1.6338371 1.6595506 1.6923516 1.7097640 1.7118593 1.7339098 1.7385828 1.7979127 1.8430180 1.8518484 1.8648862 1.9318575 1.9400791 1.9935884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 861 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 861 128 allocate hpanel 0.8 MB dimensions 861 128 allocate spanelus 0.8 MB dimensions 861 128 allocate slen 0.8 MB dimensions 861 128 allocate x2 0.8 MB dimensions 861 128 allocate legendre 10.9 MB dimensions 861 13 128 allocate al,bl (row) 0.3 MB dimensions 861 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 861 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1181.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1302.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 531.898 Mflops Seclr4(Backtransform (CPU)) : 0.020 833.986 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.42857 0.25000 781 MATRIX SIZE 861 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913163 -3.4908424 -3.4841407 -3.4836766 -3.4805835 -3.4804795 -2.5385793 -2.5383779 -2.1096414 -2.1096373 -2.1091156 -2.1090923 -2.1087927 -2.1087880 -2.1085833 -2.1085776 -2.1070469 -2.1070460 -1.3718638 -1.3681741 -1.1481931 -1.1472233 -1.1449302 -1.1439467 -1.1150912 -1.1130432 -0.3217632 -0.3131457 -0.0610012 -0.0534122 0.0128465 0.0152789 0.0668437 0.0765326 0.0830528 0.0885315 0.2228665 0.2246065 0.2566392 0.2685625 0.2877281 0.2885648 0.2969099 0.3136184 0.3590705 0.3762913 0.3966329 0.4028676 0.4707998 0.4818091 0.7217512 0.7273585 0.7806235 0.7813003 0.8166552 0.8193282 0.8445150 0.8488724 0.8711308 0.8714253 0.8864409 0.9117840 0.9611461 0.9676821 1.0525415 1.0929274 1.1419395 1.2228885 1.2837968 1.3194580 1.3219991 1.3406458 1.3784113 1.3888158 1.5023368 1.5371488 1.5944693 1.6348197 1.6512955 1.6759295 1.7016684 1.7114836 1.7289313 1.7348155 1.8022653 1.8407846 1.8565627 1.8721264 1.9290691 1.9351930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 865 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 865 128 allocate hpanel 0.8 MB dimensions 865 128 allocate spanelus 0.8 MB dimensions 865 128 allocate slen 0.8 MB dimensions 865 128 allocate x2 0.8 MB dimensions 865 128 allocate legendre 11.0 MB dimensions 865 13 128 allocate al,bl (row) 0.3 MB dimensions 865 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 865 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 980.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1406.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 513.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 561.169 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.42857 0.33333 782 MATRIX SIZE 865 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913168 -3.4908426 -3.4841408 -3.4836766 -3.4805847 -3.4804797 -2.5385799 -2.5383781 -2.1096477 -2.1096390 -2.1091193 -2.1090949 -2.1088064 -2.1088004 -2.1085852 -2.1085812 -2.1070704 -2.1070565 -1.3718645 -1.3681751 -1.1482012 -1.1472298 -1.1449299 -1.1439521 -1.1150899 -1.1130432 -0.3216654 -0.3131814 -0.0613803 -0.0535314 0.0126566 0.0149885 0.0669484 0.0763879 0.0842011 0.0893312 0.2220545 0.2239298 0.2565209 0.2688660 0.2876058 0.2886014 0.2969669 0.3138113 0.3590299 0.3762874 0.3963659 0.4023381 0.4709364 0.4818779 0.7280172 0.7341228 0.7814332 0.7826665 0.8090862 0.8137557 0.8423424 0.8438948 0.8708507 0.8755007 0.8857373 0.9094640 0.9563743 0.9834207 1.0486116 1.0728764 1.1356081 1.2146069 1.3096043 1.3291463 1.3472410 1.3487649 1.3828255 1.3997041 1.5020955 1.5168369 1.5591534 1.6385279 1.6437746 1.6635123 1.6941715 1.7108308 1.7213237 1.7263463 1.8009358 1.8408497 1.8663805 1.8863234 1.9194093 1.9319319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1453.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 525.279 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.42857 0.41667 783 MATRIX SIZE 868 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913172 -3.4908421 -3.4841411 -3.4836768 -3.4805847 -3.4804814 -2.5385802 -2.5383784 -2.1096485 -2.1096383 -2.1091204 -2.1091024 -2.1088178 -2.1088103 -2.1085852 -2.1085692 -2.1070944 -2.1070896 -1.3718642 -1.3681766 -1.1482066 -1.1472347 -1.1449340 -1.1439573 -1.1150874 -1.1130428 -0.3215937 -0.3132078 -0.0616553 -0.0536194 0.0125228 0.0147742 0.0670222 0.0762888 0.0850460 0.0899108 0.2214477 0.2234323 0.2564436 0.2690859 0.2875286 0.2886166 0.2970032 0.3139445 0.3590002 0.3762904 0.3961698 0.4019568 0.4710308 0.4819256 0.7341349 0.7392611 0.7820234 0.7838078 0.8025798 0.8085735 0.8402280 0.8408510 0.8706297 0.8792186 0.8851367 0.9074026 0.9528116 1.0014386 1.0425791 1.0554844 1.1320887 1.2080574 1.3307431 1.3385195 1.3555963 1.3674021 1.3870408 1.4087494 1.4789250 1.5239016 1.5277295 1.6243162 1.6550242 1.6587461 1.6882075 1.7087773 1.7131741 1.7163538 1.7984072 1.8515055 1.8693141 1.8903752 1.9218730 1.9316997 1.9858611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 908.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 509.920 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.42857 0.50000 784 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913175 -3.4908413 -3.4841414 -3.4836768 -3.4805840 -3.4804823 -2.5385804 -2.5383785 -2.1096467 -2.1096384 -2.1091184 -2.1091027 -2.1088319 -2.1088032 -2.1085896 -2.1085666 -2.1070930 -2.1070900 -1.3718637 -1.3681775 -1.1482080 -1.1472367 -1.1449312 -1.1439617 -1.1150867 -1.1130416 -0.3215673 -0.3132172 -0.0617553 -0.0536496 0.0124764 0.0146968 0.0670477 0.0762540 0.0853560 0.0901217 0.2212232 0.2232473 0.2564189 0.2691660 0.2875080 0.2886201 0.2970188 0.3139939 0.3589885 0.3762913 0.3960961 0.4018182 0.4710649 0.4819511 0.7371165 0.7409246 0.7822764 0.7842093 0.8005350 0.8057375 0.8391068 0.8402178 0.8705311 0.8809960 0.8847461 0.9064813 0.9515303 1.0151398 1.0315211 1.0509524 1.1310205 1.2056743 1.3341128 1.3448624 1.3629273 1.3810891 1.3828825 1.4098744 1.4753306 1.5040465 1.5331408 1.6174474 1.6560063 1.6650082 1.6841159 1.7023251 1.7125653 1.7133501 1.7973123 1.8622321 1.8682409 1.8825463 1.9272873 1.9401434 1.9690976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 877 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 877 128 allocate hpanel 0.9 MB dimensions 877 128 allocate spanelus 0.9 MB dimensions 877 128 allocate slen 0.9 MB dimensions 877 128 allocate x2 0.9 MB dimensions 877 128 allocate legendre 11.1 MB dimensions 877 13 128 allocate al,bl (row) 0.3 MB dimensions 877 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 877 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1405.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1226.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 555.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.498 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.46429 0.00000 785 MATRIX SIZE 877 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912695 -3.4910320 -3.4839601 -3.4837257 -3.4805595 -3.4805066 -2.5384981 -2.5383981 -2.1096429 -2.1096371 -2.1091525 -2.1091065 -2.1088446 -2.1087982 -2.1086108 -2.1086063 -2.1071159 -2.1071072 -1.3712130 -1.3693555 -1.1479689 -1.1474506 -1.1447835 -1.1442599 -1.1143736 -1.1133413 -0.3182703 -0.3137676 -0.0596192 -0.0560705 0.0145584 0.0158849 0.0702596 0.0754630 0.0801258 0.0832155 0.2255577 0.2261812 0.2632175 0.2706024 0.2846334 0.2870316 0.2993137 0.3080200 0.3631079 0.3742301 0.3936375 0.3954639 0.4721829 0.4777793 0.7141477 0.7149909 0.7789184 0.7790904 0.8257681 0.8363615 0.8541495 0.8572672 0.8660032 0.8710470 0.8903865 0.9031567 0.9452311 0.9585649 1.0774681 1.1091361 1.1811380 1.2130158 1.2662597 1.2832836 1.2919746 1.2952913 1.3946781 1.4001326 1.5176894 1.5882221 1.6173450 1.6443322 1.6740047 1.6845601 1.7028007 1.7176541 1.7357383 1.7358889 1.8140850 1.8424646 1.8556759 1.8609250 1.9358668 1.9425181 1.9895481 1.9917678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 873 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 873 128 allocate hpanel 0.9 MB dimensions 873 128 allocate spanelus 0.9 MB dimensions 873 128 allocate slen 0.9 MB dimensions 873 128 allocate x2 0.9 MB dimensions 873 128 allocate legendre 11.1 MB dimensions 873 13 128 allocate al,bl (row) 0.3 MB dimensions 873 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 873 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1167.261 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1357.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 534.409 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.948 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.46429 0.08333 786 MATRIX SIZE 873 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912698 -3.4910318 -3.4839594 -3.4837258 -3.4805586 -3.4805060 -2.5384986 -2.5383974 -2.1096412 -2.1096398 -2.1091413 -2.1091031 -2.1088133 -2.1088111 -2.1086089 -2.1085958 -2.1070921 -2.1070831 -1.3712112 -1.3693570 -1.1479642 -1.1474550 -1.1447726 -1.1442550 -1.1143710 -1.1133396 -0.3182524 -0.3137679 -0.0597024 -0.0561141 0.0144963 0.0158080 0.0702907 0.0754462 0.0803826 0.0834425 0.2253625 0.2260000 0.2631901 0.2706707 0.2846141 0.2870785 0.2993301 0.3080703 0.3630951 0.3742245 0.3935709 0.3953534 0.4722211 0.4778049 0.7151616 0.7164809 0.7790382 0.7792781 0.8250786 0.8341658 0.8529770 0.8563820 0.8673796 0.8716199 0.8898367 0.9025561 0.9478137 0.9595470 1.0736529 1.1043710 1.1789410 1.2139817 1.2686698 1.2793081 1.2979274 1.3065380 1.3963074 1.4015228 1.5186425 1.5839334 1.6170004 1.6385663 1.6644834 1.6847830 1.7016961 1.7165912 1.7314309 1.7355613 1.8189457 1.8401876 1.8555954 1.8623744 1.9375908 1.9426699 1.9874246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 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) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1453.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 519.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.46429 0.16667 787 MATRIX SIZE 868 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912697 -3.4910314 -3.4839593 -3.4837257 -3.4805573 -3.4805057 -2.5384982 -2.5383973 -2.1096406 -2.1096389 -2.1091492 -2.1091001 -2.1088099 -2.1087870 -2.1085952 -2.1085856 -2.1070840 -2.1070600 -1.3712106 -1.3693560 -1.1479660 -1.1474556 -1.1447663 -1.1442483 -1.1143710 -1.1133350 -0.3182032 -0.3137691 -0.0599315 -0.0562343 0.0143250 0.0155961 0.0703652 0.0753974 0.0810952 0.0840556 0.2248257 0.2255032 0.2631118 0.2708479 0.2845546 0.2872035 0.2993651 0.3081994 0.3630561 0.3742110 0.3933863 0.3950519 0.4723096 0.4778711 0.7183370 0.7204632 0.7793966 0.7798590 0.8228149 0.8282694 0.8500313 0.8533867 0.8706645 0.8729083 0.8887245 0.9014721 0.9550566 0.9618020 1.0645756 1.0920581 1.1714916 1.2119641 1.2756652 1.2912529 1.3106159 1.3220584 1.4006474 1.4059398 1.5215567 1.5699951 1.6115501 1.6258128 1.6503812 1.6784317 1.6982710 1.7118693 1.7237352 1.7329820 1.8249295 1.8418781 1.8505960 1.8686113 1.9374029 1.9459128 1.9928894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 864 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 864 128 allocate hpanel 0.8 MB dimensions 864 128 allocate spanelus 0.8 MB dimensions 864 128 allocate slen 0.8 MB dimensions 864 128 allocate x2 0.8 MB dimensions 864 128 allocate legendre 11.0 MB dimensions 864 13 128 allocate al,bl (row) 0.3 MB dimensions 864 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 864 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 977.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1465.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 505.861 Mflops Seclr4(Backtransform (CPU)) : 0.020 839.808 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.46429 0.25000 788 MATRIX SIZE 864 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912698 -3.4910312 -3.4839590 -3.4837261 -3.4805572 -3.4805049 -2.5384985 -2.5383972 -2.1096386 -2.1096335 -2.1091483 -2.1091086 -2.1088056 -2.1087949 -2.1085822 -2.1085745 -2.1070593 -2.1070461 -1.3712090 -1.3693577 -1.1479699 -1.1474622 -1.1447601 -1.1442462 -1.1143671 -1.1133301 -0.3181353 -0.3137710 -0.0602431 -0.0564002 0.0140938 0.0153132 0.0704615 0.0753274 0.0820876 0.0848815 0.2240806 0.2248198 0.2630108 0.2710840 0.2844830 0.2873579 0.2994132 0.3083673 0.3630027 0.3741856 0.3931391 0.3946420 0.4724335 0.4779551 0.7234545 0.7262590 0.7798885 0.7806387 0.8184316 0.8204144 0.8464614 0.8489278 0.8741365 0.8749021 0.8877758 0.9010366 0.9636735 0.9664592 1.0542444 1.0756746 1.1612236 1.2035510 1.2950361 1.3152352 1.3240055 1.3355198 1.4061174 1.4133112 1.5254730 1.5473126 1.5872075 1.6215972 1.6414377 1.6695498 1.6934603 1.7040108 1.7131960 1.7271770 1.8245383 1.8415727 1.8584600 1.8748925 1.9346476 1.9476985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1357.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1386.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 407.959 Mflops Seclr4(Backtransform (CPU)) : 0.030 563.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.39286 0.46429 0.33333 789 MATRIX SIZE 867 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912702 -3.4910314 -3.4839593 -3.4837259 -3.4805583 -3.4805055 -2.5384987 -2.5383976 -2.1096405 -2.1096335 -2.1091496 -2.1091098 -2.1088151 -2.1088124 -2.1085782 -2.1085728 -2.1070799 -2.1070705 -1.3712098 -1.3693575 -1.1479766 -1.1474670 -1.1447653 -1.1442509 -1.1143633 -1.1133289 -0.3180668 -0.3137743 -0.0605544 -0.0565697 0.0138642 0.0150296 0.0705494 0.0752610 0.0830930 0.0856993 0.2233221 0.2241303 0.2629195 0.2713118 0.2844220 0.2874977 0.2994577 0.3085247 0.3629426 0.3741608 0.3928866 0.3942354 0.4725463 0.4780301 0.7296791 0.7327190 0.7804870 0.7814672 0.8106682 0.8134127 0.8433393 0.8444623 0.8748741 0.8791049 0.8872527 0.9013336 0.9653621 0.9801401 1.0448706 1.0580659 1.1519971 1.1938043 1.3205417 1.3319974 1.3447288 1.3495982 1.4106835 1.4204397 1.5140672 1.5360888 1.5564494 1.6174140 1.6409712 1.6615485 1.6882613 1.6959519 1.7037327 1.7147322 1.8223603 1.8447615 1.8681154 1.8802182 1.9343101 1.9464695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1048.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1405.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 361.080 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.39286 0.46429 0.41667 790 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912710 -3.4910314 -3.4839595 -3.4837258 -3.4805586 -3.4805067 -2.5384992 -2.5383979 -2.1096432 -2.1096366 -2.1091573 -2.1091192 -2.1088277 -2.1088203 -2.1085759 -2.1085706 -2.1071038 -2.1070919 -1.3712102 -1.3693584 -1.1479860 -1.1474732 -1.1447671 -1.1442566 -1.1143605 -1.1133290 -0.3180171 -0.3137772 -0.0607813 -0.0566951 0.0137010 0.0148240 0.0706090 0.0752145 0.0838347 0.0862940 0.2227593 0.2236225 0.2628597 0.2714728 0.2843850 0.2875923 0.2994881 0.3086368 0.3628983 0.3741426 0.3927032 0.3939395 0.4726268 0.4780838 0.7355162 0.7379549 0.7809999 0.7822023 0.8037406 0.8070118 0.8412584 0.8415953 0.8751842 0.8820542 0.8873756 0.9017499 0.9659633 0.9959696 1.0337962 1.0448404 1.1460031 1.1867548 1.3350287 1.3405706 1.3656113 1.3770144 1.4115345 1.4192656 1.4929203 1.5212222 1.5480134 1.6108840 1.6469344 1.6560165 1.6822461 1.6913098 1.6974286 1.7007498 1.8201464 1.8543671 1.8721947 1.8789898 1.9428136 1.9448844 1.9926193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1461.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 371.907 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.39286 0.46429 0.50000 791 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912714 -3.4910324 -3.4839600 -3.4837261 -3.4805584 -3.4805077 -2.5384996 -2.5383984 -2.1096463 -2.1096416 -2.1091522 -2.1091307 -2.1088476 -2.1088349 -2.1085921 -2.1085684 -2.1071003 -2.1070981 -1.3712111 -1.3693598 -1.1479914 -1.1474788 -1.1447670 -1.1442627 -1.1143585 -1.1133306 -0.3179988 -0.3137779 -0.0608645 -0.0567432 0.0136423 0.0147481 0.0706290 0.0751973 0.0841067 0.0865108 0.2225504 0.2234331 0.2628416 0.2715311 0.2843688 0.2876242 0.2994983 0.3086743 0.3628793 0.3741349 0.3926312 0.3938315 0.4726541 0.4780981 0.7382200 0.7398565 0.7812629 0.7824899 0.8011496 0.8039692 0.8405348 0.8405721 0.8752532 0.8829671 0.8876610 0.9018515 0.9660812 1.0084439 1.0217121 1.0415028 1.1439972 1.1842104 1.3375631 1.3436659 1.3821530 1.4020079 1.4022031 1.4087318 1.4871519 1.5070979 1.5510889 1.6072766 1.6506814 1.6551938 1.6779340 1.6903085 1.6941951 1.6953890 1.8192812 1.8625327 1.8731620 1.8734388 1.9441315 1.9521979 1.9813314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 715.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 578.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.50000 0.00000 792 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4911749 -3.4911749 -3.4838203 -3.4838203 -3.4805331 -3.4805331 -2.5384377 -2.5384377 -2.1096358 -2.1096358 -2.1091367 -2.1091367 -2.1088097 -2.1088097 -2.1086111 -2.1086111 -2.1071141 -2.1071141 -1.3703736 -1.3703736 -1.1477067 -1.1477067 -1.1445429 -1.1445429 -1.1137875 -1.1137875 -0.3155070 -0.3155070 -0.0582231 -0.0582231 0.0154426 0.0154426 0.0732243 0.0732243 0.0809443 0.0809443 0.2260872 0.2260872 0.2684759 0.2684759 0.2850384 0.2850384 0.3031949 0.3031949 0.3690060 0.3690060 0.3924748 0.3924748 0.4746374 0.4746374 0.7148128 0.7148128 0.7789442 0.7789442 0.8319417 0.8319417 0.8566926 0.8566926 0.8690767 0.8690767 0.8946513 0.8946513 0.9499358 0.9499358 1.0928268 1.0928268 1.1995257 1.1995257 1.2726558 1.2726558 1.2928229 1.2928229 1.4065296 1.4065296 1.5566694 1.5566694 1.6256246 1.6256246 1.6782509 1.6782509 1.7069113 1.7069113 1.7337085 1.7337085 1.8413585 1.8413585 1.8518278 1.8518278 1.9401669 1.9401669 1.9956625 1.9956625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1067.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 539.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.50000 0.08333 793 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911748 -3.4911748 -3.4838206 -3.4838206 -3.4805323 -3.4805323 -2.5384376 -2.5384376 -2.1096354 -2.1096354 -2.1091457 -2.1091457 -2.1088121 -2.1088121 -2.1086089 -2.1086089 -2.1071013 -2.1071013 -1.3703739 -1.3703739 -1.1477090 -1.1477090 -1.1445390 -1.1445390 -1.1137871 -1.1137871 -0.3154981 -0.3154981 -0.0582865 -0.0582865 0.0153715 0.0153715 0.0732357 0.0732357 0.0811756 0.0811756 0.2259002 0.2259002 0.2684761 0.2684761 0.2850727 0.2850727 0.3032259 0.3032259 0.3689910 0.3689910 0.3923922 0.3923922 0.4746654 0.4746654 0.7160296 0.7160296 0.7790432 0.7790432 0.8304821 0.8304821 0.8555667 0.8555667 0.8701293 0.8701293 0.8939465 0.8939465 0.9520374 0.9520374 1.0881451 1.0881451 1.1984763 1.1984763 1.2729247 1.2729247 1.3009248 1.3009248 1.4081690 1.4081690 1.5563548 1.5563548 1.6217434 1.6217434 1.6718126 1.6718126 1.7059731 1.7059731 1.7326300 1.7326300 1.8405372 1.8405372 1.8543383 1.8543383 1.9413569 1.9413569 1.9971226 1.9971226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1202.707 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1411.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 528.018 Mflops Seclr4(Backtransform (CPU)) : 0.020 843.700 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.50000 0.16667 794 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911741 -3.4911741 -3.4838201 -3.4838201 -3.4805310 -3.4805310 -2.5384371 -2.5384371 -2.1096336 -2.1096336 -2.1091246 -2.1091246 -2.1087957 -2.1087957 -2.1085901 -2.1085901 -2.1070657 -2.1070657 -1.3703719 -1.3703719 -1.1477106 -1.1477106 -1.1445269 -1.1445269 -1.1137790 -1.1137790 -0.3154731 -0.3154731 -0.0584572 -0.0584572 0.0151780 0.0151780 0.0732697 0.0732697 0.0818128 0.0818128 0.2253880 0.2253880 0.2684840 0.2684840 0.2851671 0.2851671 0.3033119 0.3033119 0.3689522 0.3689522 0.3921768 0.3921768 0.4747432 0.4747432 0.7195939 0.7195939 0.7794182 0.7794182 0.8264447 0.8264447 0.8523404 0.8523404 0.8729028 0.8729028 0.8927328 0.8927328 0.9576986 0.9576986 1.0765654 1.0765654 1.1925712 1.1925712 1.2835189 1.2835189 1.3154852 1.3154852 1.4129142 1.4129142 1.5547669 1.5547669 1.6091005 1.6091005 1.6606071 1.6606071 1.7016553 1.7016553 1.7282111 1.7282111 1.8389029 1.8389029 1.8601624 1.8601624 1.9447858 1.9447858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2164.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1202.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 548.069 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 2.2 K= 0.39286 0.50000 0.25000 795 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911747 -3.4911747 -3.4838204 -3.4838204 -3.4805310 -3.4805310 -2.5384376 -2.5384376 -2.1096374 -2.1096374 -2.1091350 -2.1091350 -2.1088112 -2.1088112 -2.1085746 -2.1085746 -2.1070539 -2.1070539 -1.3703734 -1.3703734 -1.1477183 -1.1477183 -1.1445263 -1.1445263 -1.1137751 -1.1137751 -0.3154399 -0.3154399 -0.0586940 -0.0586940 0.0149143 0.0149143 0.0733053 0.0733053 0.0826866 0.0826866 0.2246786 0.2246786 0.2684902 0.2684902 0.2852832 0.2852832 0.3034144 0.3034144 0.3688933 0.3688933 0.3918802 0.3918802 0.4748431 0.4748431 0.7249716 0.7249716 0.7799203 0.7799203 0.8200970 0.8200970 0.8480014 0.8480014 0.8759965 0.8759965 0.8922701 0.8922701 0.9654703 0.9654703 1.0621338 1.0621338 1.1823113 1.1823113 1.3056992 1.3056992 1.3296020 1.3296020 1.4196422 1.4196422 1.5482158 1.5482158 1.5914302 1.5914302 1.6529320 1.6529320 1.6950089 1.6950089 1.7184289 1.7184289 1.8383813 1.8383813 1.8665401 1.8665401 1.9486170 1.9486170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) 80 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) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 990.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1520.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 498.264 Mflops Seclr4(Backtransform (CPU)) : 0.020 847.602 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.50000 0.33333 796 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911746 -3.4911746 -3.4838205 -3.4838205 -3.4805320 -3.4805320 -2.5384377 -2.5384377 -2.1096371 -2.1096371 -2.1091349 -2.1091349 -2.1088197 -2.1088197 -2.1085734 -2.1085734 -2.1070825 -2.1070825 -1.3703737 -1.3703737 -1.1477237 -1.1477237 -1.1445319 -1.1445319 -1.1137721 -1.1137721 -0.3154068 -0.3154068 -0.0589307 -0.0589307 0.0146536 0.0146536 0.0733352 0.0733352 0.0835671 0.0835671 0.2239620 0.2239620 0.2684966 0.2684966 0.2854009 0.2854009 0.3035142 0.3035142 0.3688308 0.3688308 0.3915858 0.3915858 0.4749366 0.4749366 0.7312486 0.7312486 0.7804979 0.7804979 0.8123480 0.8123480 0.8441557 0.8441557 0.8782613 0.8782613 0.8930462 0.8930462 0.9742070 0.9742070 1.0477546 1.0477546 1.1722432 1.1722432 1.3289192 1.3289192 1.3459356 1.3459356 1.4251098 1.4251098 1.5306200 1.5306200 1.5813276 1.5813276 1.6492347 1.6492347 1.6885055 1.6885055 1.7049065 1.7049065 1.8397092 1.8397092 1.8717366 1.8717366 1.9520752 1.9520752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 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) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 523.120 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.50000 0.41667 797 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4911751 -3.4911751 -3.4838205 -3.4838205 -3.4805326 -3.4805326 -2.5384379 -2.5384379 -2.1096371 -2.1096371 -2.1091376 -2.1091376 -2.1088289 -2.1088289 -2.1085777 -2.1085777 -2.1070974 -2.1070974 -1.3703737 -1.3703737 -1.1477287 -1.1477287 -1.1445348 -1.1445348 -1.1137707 -1.1137707 -0.3153827 -0.3153827 -0.0591050 -0.0591050 0.0144657 0.0144657 0.0733537 0.0733537 0.0842140 0.0842140 0.2234325 0.2234325 0.2685042 0.2685042 0.2854830 0.2854830 0.3035856 0.3035856 0.3687842 0.3687842 0.3913729 0.3913729 0.4749993 0.4749993 0.7367623 0.7367623 0.7810446 0.7810446 0.8053900 0.8053900 0.8417219 0.8417219 0.8793609 0.8793609 0.8943251 0.8943251 0.9822593 0.9822593 1.0359880 1.0359880 1.1652962 1.1652962 1.3386928 1.3386928 1.3734034 1.3734034 1.4229470 1.4229470 1.5101921 1.5101921 1.5794957 1.5794957 1.6482967 1.6482967 1.6830756 1.6830756 1.6932745 1.6932745 1.8416378 1.8416378 1.8748569 1.8748569 1.9557038 1.9557038 1.9995169 1.9995169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 536.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.39286 0.50000 0.50000 798 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4911757 -3.4911757 -3.4838212 -3.4838212 -3.4805324 -3.4805324 -2.5384386 -2.5384386 -2.1096444 -2.1096444 -2.1091546 -2.1091546 -2.1088367 -2.1088367 -2.1085770 -2.1085770 -2.1070948 -2.1070948 -1.3703754 -1.3703754 -1.1477326 -1.1477326 -1.1445346 -1.1445346 -1.1137754 -1.1137754 -0.3153736 -0.3153736 -0.0591696 -0.0591696 0.0143984 0.0143984 0.0733568 0.0733568 0.0844512 0.0844512 0.2232359 0.2232359 0.2685084 0.2685084 0.2855118 0.2855118 0.3036100 0.3036100 0.3687646 0.3687646 0.3912938 0.3912938 0.4750236 0.4750236 0.7390673 0.7390673 0.7812943 0.7812943 0.8024170 0.8024170 0.8409267 0.8409267 0.8796411 0.8796411 0.8949090 0.8949090 0.9859997 0.9859997 1.0309060 1.0309060 1.1628155 1.1628155 1.3410486 1.3410486 1.3944911 1.3944911 1.4127023 1.4127023 1.5017307 1.5017307 1.5796266 1.5796266 1.6484903 1.6484903 1.6801328 1.6801328 1.6892079 1.6892079 1.8425293 1.8425293 1.8758224 1.8758224 1.9576103 1.9576103 1.9973151 1.9973151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1089.094 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1429.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 551.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.42857 0.00000 799 MATRIX SIZE 882 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913603 -3.4910419 -3.4839532 -3.4836410 -3.4805687 -3.4804977 -2.5384969 -2.5383626 -2.1096475 -2.1096278 -2.1091858 -2.1091085 -2.1088634 -2.1088299 -2.1086103 -2.1086005 -2.1071259 -2.1071031 -1.3716775 -1.3691980 -1.1480791 -1.1473680 -1.1449367 -1.1442161 -1.1144061 -1.1130130 -0.3181805 -0.3121241 -0.0609993 -0.0562462 0.0148976 0.0166614 0.0701577 0.0773921 0.0783518 0.0827657 0.2256641 0.2264756 0.2635382 0.2741933 0.2882578 0.2886609 0.2917031 0.3080790 0.3597155 0.3771414 0.3911699 0.3922736 0.4696875 0.4773568 0.7141950 0.7152767 0.7789334 0.7791490 0.8258815 0.8413157 0.8562654 0.8594600 0.8655305 0.8727713 0.8879668 0.9091180 0.9289352 0.9524542 1.0773967 1.1423981 1.1483929 1.2153668 1.2618083 1.2818296 1.3058200 1.3083052 1.3957287 1.4033984 1.5057725 1.5921186 1.6365997 1.6491169 1.6791120 1.6841581 1.6958719 1.7152859 1.7369970 1.7455681 1.8053214 1.8334278 1.8554663 1.8596413 1.9254710 1.9432055 1.9833234 1.9859937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 491.152 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.42857 0.42857 0.08333 800 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913599 -3.4910416 -3.4839516 -3.4836391 -3.4805682 -3.4804959 -2.5384962 -2.5383618 -2.1096433 -2.1096235 -2.1091504 -2.1090977 -2.1088320 -2.1087957 -2.1086039 -2.1085952 -2.1070973 -2.1070870 -1.3716754 -1.3691940 -1.1480724 -1.1473633 -1.1449292 -1.1442058 -1.1143986 -1.1130106 -0.3181592 -0.3121283 -0.0610839 -0.0562741 0.0148288 0.0165778 0.0702039 0.0773290 0.0786358 0.0829939 0.2254697 0.2263008 0.2634980 0.2743220 0.2880409 0.2888296 0.2917573 0.3081464 0.3597066 0.3771492 0.3911292 0.3921610 0.4697332 0.4773830 0.7150897 0.7168587 0.7791597 0.7794149 0.8250797 0.8381450 0.8546441 0.8587135 0.8672770 0.8732242 0.8878169 0.9085631 0.9325652 0.9537081 1.0735014 1.1360382 1.1461841 1.2159775 1.2672999 1.2801186 1.3112816 1.3184310 1.3965470 1.4034350 1.5071734 1.5872435 1.6329824 1.6427818 1.6749991 1.6836536 1.7006877 1.7109220 1.7333829 1.7393827 1.8111243 1.8362195 1.8539081 1.8580401 1.9268490 1.9430049 1.9845441 1.9963527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 951.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1458.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 494.339 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.42857 0.42857 0.16667 801 MATRIX SIZE 869 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913603 -3.4910414 -3.4839515 -3.4836390 -3.4805665 -3.4804963 -2.5384963 -2.5383616 -2.1096410 -2.1096259 -2.1091651 -2.1091118 -2.1088127 -2.1088020 -2.1085995 -2.1085777 -2.1070931 -2.1070746 -1.3716743 -1.3691945 -1.1480767 -1.1473669 -1.1449211 -1.1442052 -1.1143963 -1.1130104 -0.3181016 -0.3121404 -0.0613184 -0.0563535 0.0146436 0.0163366 0.0703114 0.0771647 0.0794073 0.0835968 0.2249342 0.2258171 0.2633789 0.2746637 0.2876818 0.2890356 0.2918623 0.3083099 0.3596695 0.3771563 0.3909955 0.3918474 0.4698338 0.4774488 0.7180428 0.7208586 0.7795978 0.7801222 0.8225576 0.8302660 0.8507144 0.8556370 0.8711461 0.8740015 0.8873873 0.9077576 0.9424902 0.9564048 1.0642213 1.1193903 1.1402124 1.2133742 1.2762236 1.2951099 1.3249131 1.3361665 1.3990531 1.4034430 1.5113010 1.5702976 1.6213680 1.6309021 1.6694826 1.6803858 1.6996390 1.7034592 1.7276339 1.7284752 1.8163056 1.8461297 1.8494640 1.8585032 1.9257475 1.9418315 1.9970764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1086.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1386.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 523.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 563.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.42857 0.25000 802 MATRIX SIZE 867 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913614 -3.4910414 -3.4839516 -3.4836388 -3.4805659 -3.4804960 -2.5384968 -2.5383615 -2.1096414 -2.1096301 -2.1091672 -2.1091142 -2.1088031 -2.1087996 -2.1085961 -2.1085794 -2.1070670 -2.1070467 -1.3716730 -1.3691950 -1.1480817 -1.1473749 -1.1449134 -1.1442023 -1.1143931 -1.1130077 -0.3180216 -0.3121581 -0.0616336 -0.0564639 0.0143910 0.0160133 0.0704508 0.0769763 0.0804605 0.0843898 0.2241893 0.2251564 0.2632286 0.2751229 0.2873265 0.2891828 0.2920163 0.3085283 0.3596159 0.3771615 0.3908080 0.3914252 0.4699722 0.4775287 0.7229023 0.7266146 0.7802141 0.7810634 0.8177482 0.8210808 0.8462941 0.8503508 0.8746366 0.8762590 0.8869965 0.9075443 0.9572163 0.9591133 1.0537162 1.0969901 1.1332660 1.2045146 1.2962097 1.3215549 1.3416191 1.3527924 1.4032182 1.4036842 1.5182959 1.5424622 1.5926230 1.6314510 1.6646607 1.6672131 1.6924998 1.6985975 1.7187505 1.7229266 1.8149010 1.8405394 1.8597534 1.8724297 1.9176838 1.9393572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 867 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 867 128 allocate hpanel 0.8 MB dimensions 867 128 allocate spanelus 0.8 MB dimensions 867 128 allocate slen 0.8 MB dimensions 867 128 allocate x2 0.8 MB dimensions 867 128 allocate legendre 11.0 MB dimensions 867 13 128 allocate al,bl (row) 0.3 MB dimensions 867 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 867 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1034.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1416.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 526.638 Mflops Seclr4(Backtransform (CPU)) : 0.030 563.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.42857 0.33333 803 MATRIX SIZE 867 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913615 -3.4910412 -3.4839516 -3.4836389 -3.4805667 -3.4804959 -2.5384972 -2.5383614 -2.1096430 -2.1096336 -2.1091658 -2.1091149 -2.1088224 -2.1088073 -2.1085767 -2.1085741 -2.1070735 -2.1070700 -1.3716731 -1.3691961 -1.1480894 -1.1473812 -1.1449122 -1.1442057 -1.1143875 -1.1130061 -0.3179406 -0.3121766 -0.0619450 -0.0565770 0.0141419 0.0156952 0.0705821 0.0768166 0.0815151 0.0851605 0.2234324 0.2244894 0.2630899 0.2755741 0.2870353 0.2892696 0.2921646 0.3087327 0.3595599 0.3771672 0.3906198 0.3910090 0.4701097 0.4776027 0.7289468 0.7329506 0.7808893 0.7821130 0.8094723 0.8138080 0.8424888 0.8446438 0.8750129 0.8815953 0.8867483 0.9077023 0.9608397 0.9754928 1.0449022 1.0721871 1.1275858 1.1944213 1.3243419 1.3503133 1.3571327 1.3651665 1.4024894 1.4104680 1.5103406 1.5278059 1.5580798 1.6374939 1.6471846 1.6607280 1.6912853 1.6913988 1.7108994 1.7137853 1.8114190 1.8433562 1.8607944 1.8991253 1.9040603 1.9365215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 997.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 513.453 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.982 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.42857 0.41667 804 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913619 -3.4910420 -3.4839521 -3.4836376 -3.4805671 -3.4804971 -2.5384976 -2.5383621 -2.1096497 -2.1096380 -2.1091609 -2.1091022 -2.1088387 -2.1088172 -2.1085795 -2.1085572 -2.1071004 -2.1070808 -1.3716746 -1.3691940 -1.1480986 -1.1473815 -1.1449198 -1.1442102 -1.1143789 -1.1130058 -0.3178810 -0.3121911 -0.0621727 -0.0566620 0.0139637 0.0154610 0.0706714 0.0767192 0.0822867 0.0857152 0.2228678 0.2240005 0.2630032 0.2759005 0.2868437 0.2893097 0.2922633 0.3088760 0.3595169 0.3771772 0.3904812 0.3907059 0.4702055 0.4776536 0.7347713 0.7379113 0.7814266 0.7829908 0.8025453 0.8073432 0.8400354 0.8407639 0.8751772 0.8858511 0.8865690 0.9077901 0.9615259 0.9961227 1.0391981 1.0473180 1.1241371 1.1871651 1.3518547 1.3683471 1.3702980 1.3788695 1.4013046 1.4153928 1.4841319 1.5243765 1.5377435 1.6295509 1.6471319 1.6582762 1.6825337 1.6918663 1.7035527 1.7053919 1.8084896 1.8540360 1.8615025 1.8876751 1.9264791 1.9344107 1.9942637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1451.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 529.863 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.42857 0.50000 805 MATRIX SIZE 874 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913623 -3.4910425 -3.4839523 -3.4836376 -3.4805669 -3.4804986 -2.5384978 -2.5383622 -2.1096501 -2.1096386 -2.1091642 -2.1091037 -2.1088384 -2.1088284 -2.1085931 -2.1085691 -2.1071050 -2.1070937 -1.3716745 -1.3691945 -1.1481013 -1.1473840 -1.1449192 -1.1442184 -1.1143788 -1.1130062 -0.3178596 -0.3121961 -0.0622562 -0.0566947 0.0138999 0.0153746 0.0707028 0.0766840 0.0825689 0.0859165 0.2226607 0.2238205 0.2629709 0.2760188 0.2867755 0.2893190 0.2922966 0.3089287 0.3595004 0.3771770 0.3904264 0.3905962 0.4702364 0.4776683 0.7376232 0.7395124 0.7816154 0.7833609 0.8001027 0.8042094 0.8390692 0.8394931 0.8752261 0.8865197 0.8875144 0.9076794 0.9616520 1.0125336 1.0294140 1.0372508 1.1229987 1.1845345 1.3639511 1.3725864 1.3732329 1.3988194 1.4005722 1.4072486 1.4781273 1.5056827 1.5425206 1.6219072 1.6539249 1.6579885 1.6754418 1.6922791 1.6996120 1.7032294 1.8072948 1.8616776 1.8662822 1.8738163 1.9335752 1.9446928 1.9762599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1517.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 526.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.46429 0.00000 806 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913539 -3.4911947 -3.4838051 -3.4836481 -3.4805502 -3.4805135 -2.5384317 -2.5383642 -2.1096358 -2.1096261 -2.1091481 -2.1091378 -2.1088141 -2.1088020 -2.1086063 -2.1085888 -2.1071176 -2.1071119 -1.3713146 -1.3700681 -1.1478960 -1.1475220 -1.1448403 -1.1444587 -1.1138350 -1.1131427 -0.3151962 -0.3121236 -0.0609686 -0.0585758 0.0160698 0.0169562 0.0729959 0.0765120 0.0777010 0.0797834 0.2263991 0.2267373 0.2697686 0.2784063 0.2850677 0.2880713 0.2931720 0.3029528 0.3625985 0.3754130 0.3843380 0.3868847 0.4701824 0.4740642 0.7152125 0.7156818 0.7784058 0.7789042 0.8335363 0.8426773 0.8618229 0.8621008 0.8685867 0.8728080 0.8885517 0.8982162 0.9241817 0.9372225 1.0928481 1.1267971 1.1672501 1.2042544 1.2627115 1.2706516 1.3101162 1.3108490 1.4232856 1.4276529 1.5337655 1.5921698 1.6205747 1.6342022 1.6686423 1.6837716 1.6977952 1.6994693 1.7359231 1.7394948 1.8320076 1.8412332 1.8474858 1.8641814 1.9204339 1.9476027 1.9820539 1.9878416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 896.295 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 882.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.46429 0.08333 807 MATRIX SIZE 876 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913551 -3.4911946 -3.4838052 -3.4836480 -3.4805498 -3.4805138 -2.5384322 -2.5383642 -2.1096387 -2.1096295 -2.1091504 -2.1091431 -2.1088158 -2.1088116 -2.1086097 -2.1086006 -2.1071110 -2.1071009 -1.3713140 -1.3700695 -1.1478986 -1.1475263 -1.1448383 -1.1444581 -1.1138366 -1.1131429 -0.3151814 -0.3121221 -0.0610367 -0.0586114 0.0159880 0.0168645 0.0730430 0.0765726 0.0778284 0.0800060 0.2262120 0.2265595 0.2697231 0.2784985 0.2850279 0.2881315 0.2931923 0.3030134 0.3625774 0.3753983 0.3842655 0.3868424 0.4702174 0.4740899 0.7161767 0.7170015 0.7785124 0.7790648 0.8317357 0.8394072 0.8593206 0.8607083 0.8703510 0.8744679 0.8883431 0.8980272 0.9278489 0.9400063 1.0878671 1.1211640 1.1635997 1.2022366 1.2686312 1.2740965 1.3159783 1.3187746 1.4238350 1.4279163 1.5345038 1.5878244 1.6202789 1.6288969 1.6633790 1.6827145 1.6922648 1.7026476 1.7320311 1.7333655 1.8363114 1.8409264 1.8479241 1.8649066 1.9211596 1.9482453 1.9848383 1.9960669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1295.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1321.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 543.849 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.303 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.46429 0.16667 808 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913549 -3.4911944 -3.4838053 -3.4836478 -3.4805483 -3.4805133 -2.5384320 -2.5383641 -2.1096390 -2.1096297 -2.1091567 -2.1091416 -2.1088129 -2.1087991 -2.1085951 -2.1085921 -2.1070894 -2.1070696 -1.3713147 -1.3700689 -1.1479031 -1.1475286 -1.1448293 -1.1444499 -1.1138334 -1.1131400 -0.3151395 -0.3121180 -0.0612145 -0.0587065 0.0157717 0.0166189 0.0731662 0.0766135 0.0783381 0.0805882 0.2257017 0.2260764 0.2696085 0.2787436 0.2849268 0.2883015 0.2932490 0.3031808 0.3625200 0.3753661 0.3840717 0.3867338 0.4703132 0.4741657 0.7192222 0.7205997 0.7789397 0.7795153 0.8270464 0.8316674 0.8535481 0.8565080 0.8752683 0.8770157 0.8880235 0.8987345 0.9379030 0.9468816 1.0755902 1.1064559 1.1543475 1.1947343 1.2823898 1.2922112 1.3305595 1.3358013 1.4253711 1.4287432 1.5368130 1.5736421 1.6104677 1.6221381 1.6535278 1.6780536 1.6859906 1.7015931 1.7187257 1.7241731 1.8349592 1.8423592 1.8575385 1.8674378 1.9206103 1.9503153 1.9910484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1151.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1426.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 523.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 858.996 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.46429 0.25000 809 MATRIX SIZE 869 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913559 -3.4911943 -3.4838055 -3.4836480 -3.4805480 -3.4805129 -2.5384325 -2.5383641 -2.1096385 -2.1096353 -2.1091677 -2.1091406 -2.1088144 -2.1088011 -2.1085960 -2.1085752 -2.1070668 -2.1070577 -1.3713143 -1.3700695 -1.1479081 -1.1475372 -1.1448239 -1.1444480 -1.1138314 -1.1131350 -0.3150824 -0.3121129 -0.0614592 -0.0588390 0.0154768 0.0162879 0.0733184 0.0765579 0.0791883 0.0813494 0.2249971 0.2254124 0.2694628 0.2790488 0.2848323 0.2885036 0.2933210 0.3033991 0.3624422 0.3753105 0.3838078 0.3865907 0.4704397 0.4742606 0.7240551 0.7258957 0.7795107 0.7802305 0.8200303 0.8222954 0.8475447 0.8502686 0.8786736 0.8811153 0.8880218 0.9007622 0.9526076 0.9557015 1.0604131 1.0861988 1.1437892 1.1833947 1.3060357 1.3194376 1.3481766 1.3542230 1.4271212 1.4303809 1.5399397 1.5501455 1.5844561 1.6228495 1.6453850 1.6694640 1.6813644 1.6954421 1.7040137 1.7137058 1.8316891 1.8421777 1.8643983 1.8796992 1.9176812 1.9515138 1.9971865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1223.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1348.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 537.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.981 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.46429 0.33333 810 MATRIX SIZE 871 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913560 -3.4911947 -3.4838053 -3.4836480 -3.4805491 -3.4805130 -2.5384327 -2.5383644 -2.1096424 -2.1096371 -2.1091709 -2.1091273 -2.1088294 -2.1088228 -2.1085847 -2.1085778 -2.1070738 -2.1070733 -1.3713147 -1.3700702 -1.1479164 -1.1475422 -1.1448262 -1.1444533 -1.1138274 -1.1131288 -0.3150244 -0.3121089 -0.0617013 -0.0589733 0.0151850 0.0159622 0.0734560 0.0764819 0.0800888 0.0820930 0.2242828 0.2247444 0.2693292 0.2793243 0.2847806 0.2886873 0.2933890 0.3036079 0.3623593 0.3752506 0.3835499 0.3864426 0.4705651 0.4743487 0.7299048 0.7319012 0.7801657 0.7809766 0.8110129 0.8137056 0.8427168 0.8443863 0.8795081 0.8851988 0.8895573 0.9030416 0.9649293 0.9708491 1.0453447 1.0630998 1.1351975 1.1726165 1.3353344 1.3500402 1.3641302 1.3703219 1.4277556 1.4326708 1.5189800 1.5435405 1.5565652 1.6229504 1.6405002 1.6603128 1.6773742 1.6867709 1.6937754 1.7018104 1.8285349 1.8457007 1.8658451 1.8888024 1.9218308 1.9508958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 890.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 410.217 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.564 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.42857 0.46429 0.41667 811 MATRIX SIZE 874 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4913565 -3.4911958 -3.4838051 -3.4836472 -3.4805497 -3.4805147 -2.5384329 -2.5383651 -2.1096450 -2.1096370 -2.1091700 -2.1091091 -2.1088493 -2.1088323 -2.1085820 -2.1085749 -2.1071054 -2.1070888 -1.3713150 -1.3700693 -1.1479253 -1.1475443 -1.1448352 -1.1444601 -1.1138214 -1.1131238 -0.3149824 -0.3121063 -0.0618792 -0.0590743 0.0149756 0.0157228 0.0735481 0.0764295 0.0807587 0.0826323 0.2237540 0.2242549 0.2692406 0.2794993 0.2847671 0.2888098 0.2934328 0.3037582 0.3622986 0.3752093 0.3833665 0.3863359 0.4706519 0.4744074 0.7353392 0.7368540 0.7807107 0.7816522 0.8036162 0.8063721 0.8396489 0.8405641 0.8798825 0.8861038 0.8926977 0.9046515 0.9731083 0.9916610 1.0327643 1.0393877 1.1298819 1.1652257 1.3620838 1.3738174 1.3798235 1.3848219 1.4266279 1.4311270 1.4934103 1.5202793 1.5562347 1.6183106 1.6422465 1.6538578 1.6721921 1.6799597 1.6866373 1.6938227 1.8260856 1.8519161 1.8677790 1.8832007 1.9388928 1.9502302 1.9977905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 430.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 868.909 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.46429 0.50000 812 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913567 -3.4911957 -3.4838051 -3.4836476 -3.4805491 -3.4805152 -2.5384330 -2.5383652 -2.1096454 -2.1096370 -2.1091717 -2.1091160 -2.1088450 -2.1088432 -2.1085755 -2.1085719 -2.1071063 -2.1070900 -1.3713148 -1.3700707 -1.1479257 -1.1475484 -1.1448314 -1.1444629 -1.1138219 -1.1131223 -0.3149671 -0.3121049 -0.0619435 -0.0591101 0.0149021 0.0156366 0.0735797 0.0764085 0.0810047 0.0828292 0.2235607 0.2240748 0.2692085 0.2795599 0.2847709 0.2888527 0.2934479 0.3038142 0.3622767 0.3751925 0.3832996 0.3862983 0.4706840 0.4744327 0.7379157 0.7386369 0.7809348 0.7819722 0.8008190 0.8031466 0.8385295 0.8393652 0.8799906 0.8862198 0.8941021 0.9051629 0.9767767 1.0137960 1.0147258 1.0290537 1.1281055 1.1625941 1.3721531 1.3780467 1.3894997 1.4040772 1.4199236 1.4260065 1.4849902 1.5055303 1.5592360 1.6144577 1.6471650 1.6502863 1.6673565 1.6781467 1.6840293 1.6915024 1.8251420 1.8553539 1.8718439 1.8757274 1.9472007 1.9544636 1.9849809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 933.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1527.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 428.849 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.50000 0.00000 813 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4912998 -3.4912998 -3.4837032 -3.4837032 -3.4805322 -3.4805322 -2.5383877 -2.5383877 -2.1096306 -2.1096306 -2.1091379 -2.1091379 -2.1088160 -2.1088160 -2.1086091 -2.1086091 -2.1071123 -2.1071123 -1.3707791 -1.3707791 -1.1477064 -1.1477064 -1.1446786 -1.1446786 -1.1134158 -1.1134158 -0.3131497 -0.3131497 -0.0601574 -0.0601574 0.0167525 0.0167525 0.0750645 0.0750645 0.0781344 0.0781344 0.2267258 0.2267258 0.2754279 0.2754279 0.2862328 0.2862328 0.2976431 0.2976431 0.3684755 0.3684755 0.3841777 0.3841777 0.4716761 0.4716761 0.7157222 0.7157222 0.7783600 0.7783600 0.8401043 0.8401043 0.8632559 0.8632559 0.8716590 0.8716590 0.8908702 0.8908702 0.9272734 0.9272734 1.1094304 1.1094304 1.1871885 1.1871885 1.2652208 1.2652208 1.3110439 1.3110439 1.4359035 1.4359035 1.5704164 1.5704164 1.6147280 1.6147280 1.6769844 1.6769844 1.6963736 1.6963736 1.7361128 1.7361128 1.8388941 1.8388941 1.8618695 1.8618695 1.9285633 1.9285633 1.9912340 1.9912340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 868 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 868 128 allocate hpanel 0.8 MB dimensions 868 128 allocate spanelus 0.8 MB dimensions 868 128 allocate slen 0.8 MB dimensions 868 128 allocate x2 0.8 MB dimensions 868 128 allocate legendre 11.0 MB dimensions 868 13 128 allocate al,bl (row) 0.3 MB dimensions 868 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 868 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 947.786 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1486.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 431.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 866.438 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.42857 0.50000 0.08333 814 MATRIX SIZE 868 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912988 -3.4912988 -3.4837028 -3.4837028 -3.4805308 -3.4805308 -2.5383871 -2.5383871 -2.1096269 -2.1096269 -2.1091312 -2.1091312 -2.1087943 -2.1087943 -2.1085909 -2.1085909 -2.1070973 -2.1070973 -1.3707773 -1.3707773 -1.1477036 -1.1477036 -1.1446699 -1.1446699 -1.1134116 -1.1134116 -0.3131410 -0.3131410 -0.0602029 -0.0602029 0.0166678 0.0166678 0.0751170 0.0751170 0.0783104 0.0783104 0.2265473 0.2265473 0.2754075 0.2754075 0.2862998 0.2862998 0.2976909 0.2976909 0.3684528 0.3684528 0.3841406 0.3841406 0.4717111 0.4717111 0.7168617 0.7168617 0.7785496 0.7785496 0.8373686 0.8373686 0.8612315 0.8612315 0.8737458 0.8737458 0.8906722 0.8906722 0.9308489 0.9308489 1.1039756 1.1039756 1.1838055 1.1838055 1.2708259 1.2708259 1.3176883 1.3176883 1.4364118 1.4364118 1.5699602 1.5699602 1.6113872 1.6113872 1.6719849 1.6719849 1.6959207 1.6959207 1.7316175 1.7316175 1.8392853 1.8392853 1.8641255 1.8641255 1.9296163 1.9296163 1.9984131 1.9984131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 870 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 870 128 allocate hpanel 0.8 MB dimensions 870 128 allocate spanelus 0.8 MB dimensions 870 128 allocate slen 0.8 MB dimensions 870 128 allocate x2 0.8 MB dimensions 870 128 allocate legendre 11.0 MB dimensions 870 13 128 allocate al,bl (row) 0.3 MB dimensions 870 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 870 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 914.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 715.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 545.344 Mflops Seclr4(Backtransform (CPU)) : 0.030 567.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.50000 0.16667 815 MATRIX SIZE 870 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912995 -3.4912995 -3.4837031 -3.4837031 -3.4805305 -3.4805305 -2.5383876 -2.5383876 -2.1096348 -2.1096348 -2.1091361 -2.1091361 -2.1088102 -2.1088102 -2.1085933 -2.1085933 -2.1070698 -2.1070698 -1.3707780 -1.3707780 -1.1477114 -1.1477114 -1.1446665 -1.1446665 -1.1134108 -1.1134108 -0.3131185 -0.3131185 -0.0603350 -0.0603350 0.0164287 0.0164287 0.0752287 0.0752287 0.0788119 0.0788119 0.2260528 0.2260528 0.2753444 0.2753444 0.2864638 0.2864638 0.2978088 0.2978088 0.3683742 0.3683742 0.3840309 0.3840309 0.4717958 0.4717958 0.7201114 0.7201114 0.7789002 0.7789002 0.8306573 0.8306573 0.8556374 0.8556374 0.8781434 0.8781434 0.8909870 0.8909870 0.9400339 0.9400339 1.0901102 1.0901102 1.1743492 1.1743492 1.2880071 1.2880071 1.3333930 1.3333930 1.4378037 1.4378037 1.5672993 1.5672993 1.6012073 1.6012073 1.6619037 1.6619037 1.6932650 1.6932650 1.7200554 1.7200554 1.8398066 1.8398066 1.8692719 1.8692719 1.9328535 1.9328535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 866 allocate HS 5.7 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 866 128 allocate hpanel 0.8 MB dimensions 866 128 allocate spanelus 0.8 MB dimensions 866 128 allocate slen 0.8 MB dimensions 866 128 allocate x2 0.8 MB dimensions 866 128 allocate legendre 11.0 MB dimensions 866 13 128 allocate al,bl (row) 0.3 MB dimensions 866 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 866 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 941.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 729.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 537.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.42857 0.50000 0.25000 816 MATRIX SIZE 866 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912994 -3.4912994 -3.4837032 -3.4837032 -3.4805301 -3.4805301 -2.5383875 -2.5383875 -2.1096357 -2.1096357 -2.1091429 -2.1091429 -2.1088042 -2.1088042 -2.1085795 -2.1085795 -2.1070604 -2.1070604 -1.3707778 -1.3707778 -1.1477146 -1.1477146 -1.1446632 -1.1446632 -1.1134080 -1.1134080 -0.3130874 -0.3130874 -0.0605137 -0.0605137 0.0161083 0.0161083 0.0753375 0.0753375 0.0795408 0.0795408 0.2253755 0.2253755 0.2752623 0.2752623 0.2866858 0.2866858 0.2979673 0.2979673 0.3682700 0.3682700 0.3838852 0.3838852 0.4719095 0.4719095 0.7250747 0.7250747 0.7795185 0.7795185 0.8219729 0.8219729 0.8490444 0.8490444 0.8816975 0.8816975 0.8931354 0.8931354 0.9528090 0.9528090 1.0719552 1.0719552 1.1624525 1.1624525 1.3140659 1.3140659 1.3516464 1.3516464 1.4397197 1.4397197 1.5564172 1.5564172 1.5898586 1.5898586 1.6536024 1.6536024 1.6884777 1.6884777 1.7051441 1.7051441 1.8403325 1.8403325 1.8739195 1.8739195 1.9386790 1.9386790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1052.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 542.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.33333 817 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913005 -3.4913005 -3.4837036 -3.4837036 -3.4805310 -3.4805310 -2.5383882 -2.5383882 -2.1096383 -2.1096383 -2.1091567 -2.1091567 -2.1088270 -2.1088270 -2.1085767 -2.1085767 -2.1070769 -2.1070769 -1.3707795 -1.3707795 -1.1477248 -1.1477248 -1.1446678 -1.1446678 -1.1134062 -1.1134062 -0.3130568 -0.3130568 -0.0606956 -0.0606956 0.0157904 0.0157904 0.0754113 0.0754113 0.0802987 0.0802987 0.2246924 0.2246924 0.2751789 0.2751789 0.2868982 0.2868982 0.2981205 0.2981205 0.3681616 0.3681616 0.3837371 0.3837371 0.4720108 0.4720108 0.7308852 0.7308852 0.7801688 0.7801688 0.8127405 0.8127405 0.8434668 0.8434668 0.8832375 0.8832375 0.8964743 0.8964743 0.9679961 0.9679961 1.0520634 1.0520634 1.1519979 1.1519979 1.3441937 1.3441937 1.3683008 1.3683008 1.4409300 1.4409300 1.5329227 1.5329227 1.5860016 1.5860016 1.6484641 1.6484641 1.6817710 1.6817710 1.6915290 1.6915290 1.8411022 1.8411022 1.8761831 1.8761831 1.9470675 1.9470675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 882 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 882 128 allocate hpanel 0.9 MB dimensions 882 128 allocate spanelus 0.9 MB dimensions 882 128 allocate slen 0.9 MB dimensions 882 128 allocate x2 0.9 MB dimensions 882 128 allocate legendre 11.2 MB dimensions 882 13 128 allocate al,bl (row) 0.3 MB dimensions 882 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 882 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1633.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1319.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 579.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 894.613 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.41667 818 MATRIX SIZE 882 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913010 -3.4913010 -3.4837048 -3.4837048 -3.4805323 -3.4805323 -2.5383891 -2.5383891 -2.1096459 -2.1096459 -2.1091816 -2.1091816 -2.1088514 -2.1088514 -2.1085862 -2.1085862 -2.1071098 -2.1071098 -1.3707827 -1.3707827 -1.1477333 -1.1477333 -1.1446770 -1.1446770 -1.1134110 -1.1134110 -0.3130348 -0.3130348 -0.0608287 -0.0608287 0.0155600 0.0155600 0.0754498 0.0754498 0.0808648 0.0808648 0.2241875 0.2241875 0.2751169 0.2751169 0.2870520 0.2870520 0.2982243 0.2982243 0.3680787 0.3680787 0.3836279 0.3836279 0.4720850 0.4720850 0.7359972 0.7359972 0.7807046 0.7807046 0.8049908 0.8049908 0.8399450 0.8399450 0.8837183 0.8837183 0.8991644 0.8991644 0.9843355 0.9843355 1.0325309 1.0325309 1.1450795 1.1450795 1.3693645 1.3693645 1.3845661 1.3845661 1.4381651 1.4381651 1.5085108 1.5085108 1.5861937 1.5861937 1.6455310 1.6455310 1.6729131 1.6729131 1.6848412 1.6848412 1.8418824 1.8418824 1.8765363 1.8765363 1.9563294 1.9563294 1.9949139 1.9949139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1032.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 890.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.50000 819 MATRIX SIZE 880 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913012 -3.4913012 -3.4837045 -3.4837045 -3.4805324 -3.4805324 -2.5383891 -2.5383891 -2.1096457 -2.1096457 -2.1091796 -2.1091796 -2.1088572 -2.1088572 -2.1085733 -2.1085733 -2.1071162 -2.1071162 -1.3707827 -1.3707827 -1.1477357 -1.1477357 -1.1446764 -1.1446764 -1.1134088 -1.1134088 -0.3130267 -0.3130267 -0.0608768 -0.0608768 0.0154781 0.0154781 0.0754638 0.0754638 0.0810747 0.0810747 0.2240031 0.2240031 0.2750971 0.2750971 0.2871080 0.2871080 0.2982633 0.2982633 0.3680510 0.3680510 0.3835953 0.3835953 0.4721160 0.4721160 0.7381622 0.7381622 0.7809937 0.7809937 0.8018858 0.8018858 0.8387251 0.8387251 0.8838523 0.8838523 0.9002002 0.9002002 0.9950239 0.9950239 1.0207898 1.0207898 1.1427190 1.1427190 1.3764068 1.3764068 1.3989525 1.3989525 1.4320811 1.4320811 1.4980569 1.4980569 1.5867038 1.5867038 1.6445769 1.6445769 1.6687401 1.6687401 1.6831431 1.6831431 1.8422530 1.8422530 1.8764391 1.8764391 1.9612130 1.9612130 1.9909043 1.9909043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 526.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.004 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.46429 0.00000 820 MATRIX SIZE 874 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913892 -3.4913095 -3.4836950 -3.4836175 -3.4805405 -3.4805217 -2.5383837 -2.5383500 -2.1096303 -2.1096228 -2.1091580 -2.1091497 -2.1087965 -2.1087958 -2.1086052 -2.1085895 -2.1071232 -2.1071128 -1.3712569 -1.3706333 -1.1477887 -1.1475906 -1.1448400 -1.1446369 -1.1134484 -1.1130927 -0.3129505 -0.3113918 -0.0615326 -0.0603276 0.0170591 0.0175033 0.0747575 0.0756739 0.0774600 0.0776552 0.2268880 0.2270293 0.2757221 0.2851519 0.2858250 0.2883903 0.2885885 0.2982634 0.3632772 0.3736494 0.3777173 0.3822370 0.4695412 0.4715135 0.7160452 0.7162925 0.7776597 0.7780954 0.8421068 0.8468360 0.8669820 0.8703114 0.8719727 0.8734025 0.8881130 0.8918350 0.9092346 0.9186048 1.1092110 1.1374089 1.1586944 1.1893387 1.2617030 1.2645981 1.3170359 1.3171158 1.4542340 1.4567308 1.5551326 1.5904903 1.6164072 1.6250998 1.6363270 1.6731196 1.6941374 1.7007508 1.7367321 1.7388332 1.8301830 1.8381058 1.8746003 1.8784612 1.9096451 1.9520637 1.9764043 1.9863142 1.9940423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1240.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 561.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.234 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.46429 0.08333 821 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913891 -3.4913095 -3.4836956 -3.4836180 -3.4805405 -3.4805219 -2.5383839 -2.5383505 -2.1096357 -2.1096254 -2.1091581 -2.1091506 -2.1088198 -2.1088163 -2.1085955 -2.1085889 -2.1071206 -2.1071110 -1.3712576 -1.3706343 -1.1477936 -1.1475937 -1.1448423 -1.1446377 -1.1134487 -1.1130912 -0.3129387 -0.3113876 -0.0615816 -0.0603600 0.0169658 0.0174051 0.0748531 0.0759022 0.0773008 0.0779191 0.2267087 0.2268540 0.2756609 0.2850164 0.2859473 0.2885200 0.2886278 0.2983510 0.3632460 0.3735850 0.3777134 0.3822103 0.4695756 0.4715431 0.7170300 0.7174562 0.7777893 0.7782168 0.8389314 0.8431435 0.8640502 0.8640540 0.8741655 0.8789072 0.8880489 0.8925507 0.9138524 0.9229978 1.1035856 1.1309037 1.1548070 1.1854607 1.2689901 1.2713609 1.3231158 1.3240452 1.4543568 1.4567398 1.5556517 1.5866619 1.6117842 1.6250514 1.6350004 1.6719017 1.6891395 1.6987016 1.7313920 1.7316665 1.8345027 1.8392121 1.8769283 1.8780021 1.9094052 1.9547214 1.9754925 1.9947113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 869 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 869 128 allocate hpanel 0.8 MB dimensions 869 128 allocate spanelus 0.8 MB dimensions 869 128 allocate slen 0.8 MB dimensions 869 128 allocate x2 0.8 MB dimensions 869 128 allocate legendre 11.0 MB dimensions 869 13 128 allocate al,bl (row) 0.3 MB dimensions 869 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 869 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1041.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1526.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 527.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.46429 0.16667 822 MATRIX SIZE 869 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913909 -3.4913089 -3.4836954 -3.4836165 -3.4805385 -3.4805219 -2.5383842 -2.5383497 -2.1096316 -2.1096288 -2.1091546 -2.1091389 -2.1088021 -2.1088016 -2.1085989 -2.1085882 -2.1070861 -2.1070572 -1.3712561 -1.3706321 -1.1477947 -1.1476002 -1.1448307 -1.1446288 -1.1134412 -1.1130886 -0.3129071 -0.3113755 -0.0617184 -0.0604490 0.0167217 0.0171437 0.0750913 0.0765261 0.0771438 0.0783970 0.2262173 0.2263782 0.2755072 0.2846472 0.2863471 0.2887389 0.2887933 0.2985952 0.3631690 0.3734110 0.3777287 0.3821553 0.4696692 0.4716329 0.7200534 0.7207212 0.7782175 0.7786914 0.8316903 0.8345007 0.8553947 0.8574633 0.8813079 0.8820069 0.8879210 0.8955935 0.9262563 0.9335058 1.0893659 1.1138619 1.1459062 1.1753671 1.2869955 1.2919398 1.3387224 1.3408732 1.4546014 1.4566914 1.5572666 1.5739493 1.5974502 1.6247659 1.6325977 1.6686337 1.6796524 1.6921821 1.7143259 1.7190720 1.8406271 1.8416182 1.8771489 1.8861202 1.9075865 1.9618172 1.9729414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1376.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 547.227 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.303 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.46429 0.25000 823 MATRIX SIZE 871 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913911 -3.4913100 -3.4836953 -3.4836170 -3.4805391 -3.4805213 -2.5383845 -2.5383504 -2.1096378 -2.1096344 -2.1091603 -2.1091414 -2.1088273 -2.1088056 -2.1085981 -2.1085902 -2.1070654 -2.1070565 -1.3712563 -1.3706332 -1.1478033 -1.1476078 -1.1448300 -1.1446292 -1.1134397 -1.1130855 -0.3128635 -0.3113600 -0.0619013 -0.0605728 0.0163850 0.0167912 0.0753614 0.0770222 0.0773719 0.0789995 0.2255429 0.2257219 0.2753109 0.2841978 0.2869270 0.2888877 0.2890560 0.2989137 0.3630563 0.3731765 0.3777230 0.3820811 0.4697971 0.4717377 0.7246822 0.7256102 0.7788329 0.7793205 0.8224084 0.8240550 0.8478548 0.8498223 0.8832742 0.8878039 0.8885616 0.8995338 0.9436016 0.9471905 1.0707901 1.0907077 1.1363322 1.1630291 1.3133361 1.3201578 1.3586512 1.3612272 1.4545406 1.4562630 1.5514796 1.5600893 1.5737975 1.6237370 1.6311710 1.6634623 1.6709875 1.6844193 1.6953581 1.7030312 1.8418641 1.8445176 1.8762420 1.9027522 1.9031214 1.9694512 1.9715923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 871 allocate HS 5.8 MB allocate Z 6.6 MB allocate spanel 0.9 MB dimensions 871 128 allocate hpanel 0.9 MB dimensions 871 128 allocate spanelus 0.9 MB dimensions 871 128 allocate slen 0.9 MB dimensions 871 128 allocate x2 0.9 MB dimensions 871 128 allocate legendre 11.1 MB dimensions 871 13 128 allocate al,bl (row) 0.3 MB dimensions 871 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 871 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1159.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1376.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 543.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 862.954 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.46429 0.33333 824 MATRIX SIZE 871 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913917 -3.4913107 -3.4836961 -3.4836156 -3.4805395 -3.4805213 -2.5383851 -2.5383503 -2.1096420 -2.1096409 -2.1091625 -2.1091376 -2.1088327 -2.1088244 -2.1085801 -2.1085772 -2.1070752 -2.1070617 -1.3712586 -1.3706310 -1.1478113 -1.1476098 -1.1448293 -1.1446336 -1.1134290 -1.1130878 -0.3128194 -0.3113450 -0.0620840 -0.0606980 0.0160552 0.0164447 0.0755734 0.0769431 0.0782158 0.0796183 0.2248603 0.2250668 0.2751354 0.2838097 0.2875433 0.2890264 0.2892049 0.2992264 0.3629448 0.3729399 0.3777345 0.3820050 0.4699253 0.4718414 0.7302591 0.7312432 0.7795821 0.7800377 0.8124642 0.8140612 0.8421676 0.8434079 0.8838551 0.8876843 0.8945336 0.9030018 0.9629402 0.9642605 1.0506014 1.0648666 1.1286444 1.1521950 1.3439034 1.3515487 1.3781917 1.3803951 1.4533954 1.4551396 1.5225171 1.5443904 1.5642843 1.6209572 1.6324541 1.6570255 1.6640759 1.6774907 1.6803185 1.6876047 1.8399946 1.8478784 1.8759913 1.8956638 1.9239831 1.9661409 1.9819539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 875 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 875 128 allocate hpanel 0.9 MB dimensions 875 128 allocate spanelus 0.9 MB dimensions 875 128 allocate slen 0.9 MB dimensions 875 128 allocate x2 0.9 MB dimensions 875 128 allocate legendre 11.1 MB dimensions 875 13 128 allocate al,bl (row) 0.3 MB dimensions 875 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 875 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1395.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1339.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 561.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.46429 0.41667 825 MATRIX SIZE 875 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913919 -3.4913110 -3.4836973 -3.4836153 -3.4805403 -3.4805225 -2.5383856 -2.5383509 -2.1096427 -2.1096426 -2.1091675 -2.1091526 -2.1088543 -2.1088274 -2.1085869 -2.1085596 -2.1071046 -2.1070917 -1.3712613 -1.3706311 -1.1478197 -1.1476123 -1.1448400 -1.1446376 -1.1134249 -1.1130896 -0.3127875 -0.3113345 -0.0622183 -0.0607894 0.0158172 0.0161903 0.0757015 0.0768919 0.0788311 0.0800847 0.2243595 0.2245852 0.2750109 0.2835523 0.2880535 0.2891168 0.2892198 0.2994476 0.3628628 0.3727692 0.3777412 0.3819448 0.4700118 0.4719147 0.7353022 0.7360184 0.7801562 0.7806408 0.8044446 0.8061448 0.8386110 0.8393859 0.8841131 0.8876339 0.8983278 0.9051393 0.9794375 0.9873121 1.0310349 1.0382996 1.1238009 1.1450931 1.3728896 1.3809972 1.3930229 1.3949982 1.4493284 1.4534381 1.4949082 1.5161735 1.5690747 1.6160009 1.6371002 1.6513614 1.6562358 1.6703702 1.6720759 1.6793883 1.8378501 1.8509564 1.8770638 1.8881195 1.9444527 1.9640106 1.9905495 1.9997705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1461.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 543.209 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.46429 0.50000 826 MATRIX SIZE 876 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913922 -3.4913112 -3.4836970 -3.4836154 -3.4805408 -3.4805233 -2.5383856 -2.5383510 -2.1096430 -2.1096424 -2.1091681 -2.1091529 -2.1088605 -2.1088380 -2.1085739 -2.1085715 -2.1071125 -2.1071122 -1.3712615 -1.3706313 -1.1478224 -1.1476148 -1.1448423 -1.1446417 -1.1134248 -1.1130873 -0.3127762 -0.3113309 -0.0622675 -0.0608233 0.0157312 0.0160984 0.0757458 0.0768744 0.0790561 0.0802585 0.2241757 0.2244087 0.2749665 0.2834629 0.2882733 0.2891487 0.2891846 0.2995263 0.3628336 0.3727070 0.3777410 0.3819314 0.4700441 0.4719428 0.7376123 0.7378399 0.7803609 0.7809506 0.8013503 0.8029011 0.8372941 0.8379932 0.8841858 0.8876214 0.8996853 0.9058720 0.9896172 1.0120428 1.0123143 1.0198290 1.1221591 1.1426465 1.3880569 1.3919611 1.3987573 1.4049309 1.4429445 1.4524648 1.4833137 1.5025232 1.5715601 1.6128749 1.6445214 1.6469896 1.6492039 1.6675697 1.6696035 1.6775434 1.8369471 1.8523222 1.8792636 1.8833323 1.9554760 1.9639551 1.9896321 1.9941284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1473.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 526.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.50000 0.00000 827 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913742 -3.4913742 -3.4836325 -3.4836325 -3.4805308 -3.4805308 -2.5383563 -2.5383563 -2.1096253 -2.1096253 -2.1091497 -2.1091497 -2.1087985 -2.1087985 -2.1085896 -2.1085896 -2.1071164 -2.1071164 -1.3710308 -1.3710308 -1.1476806 -1.1476806 -1.1447702 -1.1447702 -1.1131937 -1.1131937 -0.3116621 -0.3116621 -0.0613147 -0.0613147 0.0175346 0.0175346 0.0752158 0.0752158 0.0773012 0.0773012 0.2270836 0.2270836 0.2811952 0.2811952 0.2876552 0.2876552 0.2930664 0.2930664 0.3668722 0.3668722 0.3792950 0.3792950 0.4700191 0.4700191 0.7164608 0.7164608 0.7775086 0.7775086 0.8471863 0.8471863 0.8713796 0.8713796 0.8749571 0.8749571 0.8878285 0.8878285 0.9067702 0.9067702 1.1258489 1.1258489 1.1718285 1.1718285 1.2622942 1.2622942 1.3186261 1.3186261 1.4692999 1.4692999 1.5845413 1.5845413 1.5999810 1.5999810 1.6510600 1.6510600 1.6999362 1.6999362 1.7373271 1.7373271 1.8319993 1.8319993 1.8892357 1.8892357 1.9227028 1.9227028 1.9878324 1.9878324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 497.302 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.46429 0.50000 0.08333 828 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913745 -3.4913745 -3.4836327 -3.4836327 -3.4805310 -3.4805310 -2.5383564 -2.5383564 -2.1096278 -2.1096278 -2.1091527 -2.1091527 -2.1088081 -2.1088081 -2.1085943 -2.1085943 -2.1071152 -2.1071152 -1.3710309 -1.3710309 -1.1476826 -1.1476826 -1.1447723 -1.1447723 -1.1131954 -1.1131954 -0.3116543 -0.3116543 -0.0613539 -0.0613539 0.0174367 0.0174367 0.0754003 0.0754003 0.0773267 0.0773267 0.2269076 0.2269076 0.2811070 0.2811070 0.2877207 0.2877207 0.2931785 0.2931785 0.3668299 0.3668299 0.3792827 0.3792827 0.4700503 0.4700503 0.7175112 0.7175112 0.7776532 0.7776532 0.8433011 0.8433011 0.8653583 0.8653583 0.8798262 0.8798262 0.8882692 0.8882692 0.9120904 0.9120904 1.1197873 1.1197873 1.1673584 1.1673584 1.2700007 1.2700007 1.3250039 1.3250039 1.4693464 1.4693464 1.5837791 1.5837791 1.5970930 1.5970930 1.6499695 1.6499695 1.6957848 1.6957848 1.7307649 1.7307649 1.8353477 1.8353477 1.8893676 1.8893676 1.9239227 1.9239227 1.9960747 1.9960747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1841.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1205.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 559.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.50000 0.16667 829 MATRIX SIZE 872 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913754 -3.4913754 -3.4836330 -3.4836330 -3.4805299 -3.4805299 -2.5383569 -2.5383569 -2.1096362 -2.1096362 -2.1091593 -2.1091593 -2.1088095 -2.1088095 -2.1085944 -2.1085944 -2.1070643 -2.1070643 -1.3710313 -1.3710313 -1.1476912 -1.1476912 -1.1447620 -1.1447620 -1.1131946 -1.1131946 -0.3116330 -0.3116330 -0.0614571 -0.0614571 0.0171763 0.0171763 0.0758694 0.0758694 0.0774297 0.0774297 0.2264276 0.2264276 0.2808878 0.2808878 0.2878988 0.2878988 0.2934859 0.2934859 0.3667161 0.3667161 0.3792623 0.3792623 0.4701458 0.4701458 0.7205684 0.7205684 0.7780535 0.7780535 0.8346175 0.8346175 0.8567110 0.8567110 0.8849589 0.8849589 0.8903955 0.8903955 0.9249438 0.9249438 1.1041379 1.1041379 1.1568709 1.1568709 1.2902952 1.2902952 1.3411972 1.3411972 1.4693509 1.4693509 1.5775846 1.5775846 1.5915021 1.5915021 1.6471808 1.6471808 1.6866354 1.6866354 1.7148720 1.7148720 1.8414702 1.8414702 1.8897061 1.8897061 1.9284016 1.9284016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1067.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1430.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 549.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.50000 0.25000 830 MATRIX SIZE 876 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913763 -3.4913763 -3.4836333 -3.4836333 -3.4805303 -3.4805303 -2.5383573 -2.5383573 -2.1096407 -2.1096407 -2.1091648 -2.1091648 -2.1088294 -2.1088294 -2.1086006 -2.1086006 -2.1070653 -2.1070653 -1.3710320 -1.3710320 -1.1476985 -1.1476985 -1.1447651 -1.1447651 -1.1131939 -1.1131939 -0.3116040 -0.3116040 -0.0615994 -0.0615994 0.0168210 0.0168210 0.0763758 0.0763758 0.0777007 0.0777007 0.2257678 0.2257678 0.2806088 0.2806088 0.2881187 0.2881187 0.2938913 0.2938913 0.3665575 0.3665575 0.3792250 0.3792250 0.4702606 0.4702606 0.7252138 0.7252138 0.7786898 0.7786898 0.8240905 0.8240905 0.8485611 0.8485611 0.8864503 0.8864503 0.8953623 0.8953623 0.9419554 0.9419554 1.0829074 1.0829074 1.1452880 1.1452880 1.3181504 1.3181504 1.3617207 1.3617207 1.4688805 1.4688805 1.5584536 1.5584536 1.5900494 1.5900494 1.6439110 1.6439110 1.6776486 1.6776486 1.6955766 1.6955766 1.8454953 1.8454953 1.8892067 1.8892067 1.9373167 1.9373167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 890.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 536.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 878.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.50000 0.33333 831 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913764 -3.4913764 -3.4836329 -3.4836329 -3.4805306 -3.4805306 -2.5383575 -2.5383575 -2.1096414 -2.1096414 -2.1091620 -2.1091620 -2.1088350 -2.1088350 -2.1085797 -2.1085797 -2.1070786 -2.1070786 -1.3710319 -1.3710319 -1.1477025 -1.1477025 -1.1447676 -1.1447676 -1.1131877 -1.1131877 -0.3115750 -0.3115750 -0.0617398 -0.0617398 0.0164729 0.0164729 0.0766701 0.0766701 0.0781832 0.0781832 0.2251081 0.2251081 0.2803550 0.2803550 0.2883259 0.2883259 0.2942872 0.2942872 0.3664017 0.3664017 0.3791974 0.3791974 0.4703794 0.4703794 0.7306825 0.7306825 0.7794501 0.7794501 0.8137030 0.8137030 0.8423674 0.8423674 0.8867810 0.8867810 0.8999412 0.8999412 0.9618547 0.9618547 1.0589432 1.0589432 1.1358713 1.1358713 1.3494161 1.3494161 1.3818241 1.3818241 1.4672475 1.4672475 1.5312596 1.5312596 1.5906840 1.5906840 1.6415812 1.6415812 1.6701214 1.6701214 1.6783400 1.6783400 1.8469043 1.8469043 1.8876629 1.8876629 1.9497567 1.9497567 1.9949937 1.9949937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 874 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 874 128 allocate hpanel 0.9 MB dimensions 874 128 allocate spanelus 0.9 MB dimensions 874 128 allocate slen 0.9 MB dimensions 874 128 allocate x2 0.9 MB dimensions 874 128 allocate legendre 11.1 MB dimensions 874 13 128 allocate al,bl (row) 0.3 MB dimensions 874 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 874 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 967.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1483.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 526.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.50000 0.41667 832 MATRIX SIZE 874 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4913767 -3.4913767 -3.4836326 -3.4836326 -3.4805314 -3.4805314 -2.5383577 -2.5383577 -2.1096416 -2.1096416 -2.1091594 -2.1091594 -2.1088432 -2.1088432 -2.1085672 -2.1085672 -2.1071024 -2.1071024 -1.3710319 -1.3710319 -1.1477062 -1.1477062 -1.1447728 -1.1447728 -1.1131831 -1.1131831 -0.3115542 -0.3115542 -0.0618433 -0.0618433 0.0162214 0.0162214 0.0767834 0.0767834 0.0786368 0.0786368 0.2246235 0.2246235 0.2801795 0.2801795 0.2884662 0.2884662 0.2945702 0.2945702 0.3662876 0.3662876 0.3791799 0.3791799 0.4704648 0.4704648 0.7354967 0.7354967 0.7800556 0.7800556 0.8055633 0.8055633 0.8385023 0.8385023 0.8868854 0.8868854 0.9028559 0.9028559 0.9837721 0.9837721 1.0341358 1.0341358 1.1299489 1.1299489 1.3787665 1.3787665 1.3974309 1.3974309 1.4634210 1.4634210 1.5047374 1.5047374 1.5917696 1.5917696 1.6408298 1.6408298 1.6596580 1.6596580 1.6709419 1.6709419 1.8470090 1.8470090 1.8860745 1.8860745 1.9625265 1.9625265 1.9891879 1.9891879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 920.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 526.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.50000 0.50000 833 MATRIX SIZE 872 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4913768 -3.4913768 -3.4836315 -3.4836315 -3.4805318 -3.4805318 -2.5383574 -2.5383574 -2.1096407 -2.1096407 -2.1091403 -2.1091403 -2.1088393 -2.1088393 -2.1085715 -2.1085715 -2.1071083 -2.1071083 -1.3710298 -1.3710298 -1.1477045 -1.1477045 -1.1447755 -1.1447755 -1.1131779 -1.1131779 -0.3115467 -0.3115467 -0.0618813 -0.0618813 0.0161307 0.0161307 0.0768150 0.0768150 0.0788168 0.0788168 0.2244466 0.2244466 0.2801202 0.2801202 0.2885185 0.2885185 0.2946737 0.2946737 0.3662456 0.3662456 0.3791752 0.3791752 0.4704964 0.4704964 0.7375358 0.7375358 0.7802826 0.7802826 0.8024020 0.8024020 0.8371855 0.8371855 0.8869220 0.8869220 0.9039218 0.9039218 1.0025033 1.0025033 1.0143659 1.0143659 1.1279806 1.1279806 1.3927872 1.3927872 1.4044609 1.4044609 1.4593014 1.4593014 1.4929466 1.4929466 1.5923180 1.5923180 1.6412570 1.6412570 1.6539766 1.6539766 1.6694904 1.6694904 1.8469349 1.8469349 1.8854797 1.8854797 1.9696134 1.9696134 1.9850182 1.9850182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 860 allocate HS 5.6 MB allocate Z 6.6 MB allocate spanel 0.8 MB dimensions 860 128 allocate hpanel 0.8 MB dimensions 860 128 allocate spanelus 0.8 MB dimensions 860 128 allocate slen 0.8 MB dimensions 860 128 allocate x2 0.8 MB dimensions 860 128 allocate legendre 10.9 MB dimensions 860 13 128 allocate al,bl (row) 0.3 MB dimensions 860 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 860 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 921.820 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1551.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 495.950 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.353 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.50000 0.50000 0.00000 834 MATRIX SIZE 860 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4913979 -3.4913979 -3.4836098 -3.4836098 -3.4805289 -3.4805289 -2.5383446 -2.5383446 -2.1096177 -2.1096177 -2.1091635 -2.1091635 -2.1087606 -2.1087606 -2.1085724 -2.1085724 -2.1071118 -2.1071118 -1.3711137 -1.3711137 -1.1476613 -1.1476613 -1.1447947 -1.1447947 -1.1131252 -1.1131252 -0.3111530 -0.3111530 -0.0617003 -0.0617003 0.0177957 0.0177957 0.0747944 0.0747944 0.0774779 0.0774779 0.2271976 0.2271976 0.2844439 0.2844439 0.2875330 0.2875330 0.2910716 0.2910716 0.3658162 0.3658162 0.3779196 0.3779196 0.4694893 0.4694893 0.7167393 0.7167393 0.7772233 0.7772233 0.8498229 0.8498229 0.8736379 0.8736379 0.8832050 0.8832050 0.8881971 0.8881971 0.8917604 0.8917604 1.1357386 1.1357386 1.1620034 1.1620034 1.2616110 1.2616110 1.3205238 1.3205238 1.4865001 1.4865001 1.5902958 1.5902958 1.5933959 1.5933959 1.6360330 1.6360330 1.7023898 1.7023898 1.7373169 1.7373169 1.8295215 1.8295215 1.9029227 1.9029227 1.9233987 1.9233987 1.9865917 1.9865917 1.9962180 1.9962180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 876 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 876 128 allocate hpanel 0.9 MB dimensions 876 128 allocate spanelus 0.9 MB dimensions 876 128 allocate slen 0.9 MB dimensions 876 128 allocate x2 0.9 MB dimensions 876 128 allocate legendre 11.1 MB dimensions 876 13 128 allocate al,bl (row) 0.3 MB dimensions 876 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 876 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 974.234 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1493.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 901.667 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.50000 0.50000 0.08333 835 MATRIX SIZE 876 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4913997 -3.4913997 -3.4836100 -3.4836100 -3.4805307 -3.4805307 -2.5383462 -2.5383462 -2.1096275 -2.1096275 -2.1091755 -2.1091755 -2.1088091 -2.1088091 -2.1085887 -2.1085887 -2.1071230 -2.1071230 -1.3711185 -1.3711185 -1.1476720 -1.1476720 -1.1448059 -1.1448059 -1.1131271 -1.1131271 -0.3111460 -0.3111460 -0.0617360 -0.0617360 0.0176917 0.0176917 0.0749964 0.0749964 0.0774768 0.0774768 0.2270228 0.2270228 0.2842506 0.2842506 0.2875650 0.2875650 0.2913107 0.2913107 0.3657653 0.3657653 0.3779124 0.3779124 0.4695201 0.4695201 0.7177325 0.7177325 0.7772680 0.7772680 0.8457096 0.8457096 0.8665851 0.8665851 0.8859283 0.8859283 0.8881174 0.8881174 0.9008971 0.9008971 1.1291825 1.1291825 1.1575350 1.1575350 1.2699122 1.2699122 1.3267770 1.3267770 1.4864701 1.4864701 1.5866542 1.5866542 1.5934600 1.5934600 1.6352670 1.6352670 1.6977466 1.6977466 1.7299156 1.7299156 1.8338550 1.8338550 1.9018774 1.9018774 1.9252428 1.9252428 1.9953861 1.9953861 1.9954756 1.9954756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 880 allocate HS 5.9 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 880 128 allocate hpanel 0.9 MB dimensions 880 128 allocate spanelus 0.9 MB dimensions 880 128 allocate slen 0.9 MB dimensions 880 128 allocate x2 0.9 MB dimensions 880 128 allocate legendre 11.2 MB dimensions 880 13 128 allocate al,bl (row) 0.3 MB dimensions 880 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 880 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 946.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1548.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 547.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.50000 0.50000 0.16667 836 MATRIX SIZE 880 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4914014 -3.4914014 -3.4836108 -3.4836108 -3.4805302 -3.4805302 -2.5383470 -2.5383470 -2.1096393 -2.1096393 -2.1091868 -2.1091868 -2.1088290 -2.1088290 -2.1086060 -2.1086060 -2.1070715 -2.1070715 -1.3711195 -1.3711195 -1.1476836 -1.1476836 -1.1448008 -1.1448008 -1.1131298 -1.1131298 -0.3111254 -0.3111254 -0.0618324 -0.0618324 0.0174223 0.0174223 0.0755533 0.0755533 0.0774740 0.0774740 0.2265448 0.2265448 0.2838038 0.2838038 0.2876768 0.2876768 0.2919168 0.2919168 0.3656373 0.3656373 0.3779153 0.3779153 0.4696138 0.4696138 0.7207142 0.7207142 0.7776413 0.7776413 0.8363313 0.8363313 0.8565717 0.8565717 0.8880421 0.8880421 0.8916431 0.8916431 0.9175703 0.9175703 1.1119889 1.1119889 1.1477117 1.1477117 1.2911285 1.2911285 1.3429815 1.3429815 1.4862672 1.4862672 1.5750180 1.5750180 1.5936459 1.5936459 1.6338916 1.6338916 1.6872448 1.6872448 1.7123594 1.7123594 1.8419543 1.8419543 1.8994624 1.8994624 1.9313729 1.9313729 1.9936068 1.9936068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 960.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 589.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.50000 0.50000 0.25000 837 MATRIX SIZE 872 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4914016 -3.4914016 -3.4836083 -3.4836083 -3.4805301 -3.4805301 -2.5383465 -2.5383465 -2.1096383 -2.1096383 -2.1091407 -2.1091407 -2.1088242 -2.1088242 -2.1085987 -2.1085987 -2.1070585 -2.1070585 -1.3711151 -1.3711151 -1.1476842 -1.1476842 -1.1448007 -1.1448007 -1.1131139 -1.1131139 -0.3110968 -0.3110968 -0.0619582 -0.0619582 0.0170588 0.0170588 0.0763120 0.0763120 0.0774827 0.0774827 0.2258958 0.2258958 0.2833055 0.2833055 0.2878352 0.2878352 0.2926532 0.2926532 0.3654660 0.3654660 0.3779200 0.3779200 0.4697370 0.4697370 0.7253246 0.7253246 0.7783340 0.7783340 0.8251113 0.8251113 0.8481686 0.8481686 0.8880506 0.8880506 0.8973256 0.8973256 0.9372768 0.9372768 1.0886539 1.0886539 1.1375518 1.1375518 1.3196178 1.3196178 1.3639834 1.3639834 1.4854968 1.4854968 1.5546022 1.5546022 1.5939046 1.5939046 1.6326894 1.6326894 1.6768474 1.6768474 1.6913426 1.6913426 1.8475702 1.8475702 1.8965586 1.8965586 1.9421320 1.9421320 1.9911371 1.9911371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2009.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1578.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 707.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.50000 0.33333 838 MATRIX SIZE 872 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4914017 -3.4914017 -3.4836084 -3.4836084 -3.4805300 -3.4805300 -2.5383466 -2.5383466 -2.1096397 -2.1096397 -2.1091425 -2.1091425 -2.1088286 -2.1088286 -2.1085948 -2.1085948 -2.1070585 -2.1070585 -1.3711152 -1.3711152 -1.1476882 -1.1476882 -1.1448001 -1.1448001 -1.1131115 -1.1131115 -0.3110683 -0.3110683 -0.0620842 -0.0620842 0.0167019 0.0167019 0.0770656 0.0770656 0.0774820 0.0774820 0.2252434 0.2252434 0.2828743 0.2828743 0.2879766 0.2879766 0.2933183 0.2933183 0.3652957 0.3652957 0.3779206 0.3779206 0.4698579 0.4698579 0.7306586 0.7306586 0.7790742 0.7790742 0.8142806 0.8142806 0.8418574 0.8418574 0.8880342 0.8880342 0.9016433 0.9016433 0.9592304 0.9592304 1.0625131 1.0625131 1.1293128 1.1293128 1.3512121 1.3512121 1.3849313 1.3849313 1.4837167 1.4837167 1.5272973 1.5272973 1.5941636 1.5941636 1.6325381 1.6325381 1.6697922 1.6697922 1.6710212 1.6710212 1.8495229 1.8495229 1.8936338 1.8936338 1.9556896 1.9556896 1.9887366 1.9887366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1227.879 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1894.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 640.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.50000 0.41667 839 MATRIX SIZE 872 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4914021 -3.4914021 -3.4836078 -3.4836078 -3.4805316 -3.4805316 -2.5383469 -2.5383469 -2.1096395 -2.1096395 -2.1091407 -2.1091407 -2.1088399 -2.1088399 -2.1085718 -2.1085718 -2.1071078 -2.1071078 -1.3711153 -1.3711153 -1.1476915 -1.1476915 -1.1448116 -1.1448116 -1.1131051 -1.1131051 -0.3110485 -0.3110485 -0.0621787 -0.0621787 0.0164405 0.0164405 0.0774835 0.0774835 0.0776156 0.0776156 0.2247650 0.2247650 0.2825874 0.2825874 0.2880647 0.2880647 0.2937715 0.2937715 0.3651718 0.3651718 0.3779349 0.3779349 0.4699458 0.4699458 0.7353355 0.7353355 0.7797200 0.7797200 0.8058960 0.8058960 0.8378688 0.8378688 0.8880257 0.8880257 0.9042892 0.9042892 0.9831126 0.9831126 1.0356858 1.0356858 1.1241298 1.1241298 1.3808918 1.3808918 1.4011678 1.4011678 1.4811919 1.4811919 1.4991045 1.4991045 1.5943561 1.5943561 1.6348611 1.6348611 1.6541807 1.6541807 1.6660217 1.6660217 1.8495605 1.8495605 1.8915241 1.8915241 1.9681088 1.9681088 1.9870254 1.9870254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 872 allocate HS 5.8 MB allocate Z 6.7 MB allocate spanel 0.9 MB dimensions 872 128 allocate hpanel 0.9 MB dimensions 872 128 allocate spanelus 0.9 MB dimensions 872 128 allocate slen 0.9 MB dimensions 872 128 allocate x2 0.9 MB dimensions 872 128 allocate legendre 11.1 MB dimensions 872 13 128 allocate al,bl (row) 0.3 MB dimensions 872 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 872 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 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) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1473.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1894.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 674.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 874.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.50000 0.50000 840 MATRIX SIZE 872 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4914022 -3.4914022 -3.4836078 -3.4836078 -3.4805316 -3.4805316 -2.5383470 -2.5383470 -2.1096398 -2.1096398 -2.1091413 -2.1091413 -2.1088414 -2.1088414 -2.1085720 -2.1085720 -2.1071085 -2.1071085 -1.3711153 -1.3711153 -1.1476927 -1.1476927 -1.1448120 -1.1448120 -1.1131045 -1.1131045 -0.3110409 -0.3110409 -0.0622126 -0.0622126 0.0163472 0.0163472 0.0774833 0.0774833 0.0778163 0.0778163 0.2245894 0.2245894 0.2824893 0.2824893 0.2881016 0.2881016 0.2939322 0.2939322 0.3651266 0.3651266 0.3779347 0.3779347 0.4699775 0.4699775 0.7373018 0.7373018 0.7799370 0.7799370 0.8027030 0.8027030 0.8365411 0.8365411 0.8880217 0.8880217 0.9052007 0.9052007 1.0054839 1.0054839 1.0122141 1.0122141 1.1223707 1.1223707 1.3957648 1.3957648 1.4075496 1.4075496 1.4798164 1.4798164 1.4845831 1.4845831 1.5944258 1.5944258 1.6395589 1.6395589 1.6442380 1.6442380 1.6649236 1.6649236 1.8493686 1.8493686 1.8907930 1.8907930 1.9735754 1.9735754 1.9864046 1.9864046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 840 ===> TOTAL CPU TIME: 3.8 (INIT = 0.2 + K-POINTS = 3.5) > SUM OF WALL CLOCK TIMES: 2.4 (INIT = 0.5 + K-POINTS = 2.0) Maximum WALL clock time: 2036.93713784218 Maximum CPU time: 3655.74000000000