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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 818.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 535.820 Mflops Seclr4(Backtransform (CPU)) : 0.030 573.042 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 336.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 388.642 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.825 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 625.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 277.327 Mflops Seclr4(Backtransform (CPU)) : 0.120 146.192 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.4, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 445.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.340 209.362 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.9, HORB = 0.0, DIAG = 6.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2093.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 390.286 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1971.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1028.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 289.391 Mflops Seclr4(Backtransform (CPU)) : 0.240 74.593 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.1, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 5.3 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3037.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1072.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 410.127 Mflops Seclr4(Backtransform (CPU)) : 0.140 130.179 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2810.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.450 275.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.780 237.928 Mflops Seclr4(Backtransform (CPU)) : 0.040 427.828 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 6.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2523.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1195.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 564.366 Mflops Seclr4(Backtransform (CPU)) : 0.110 156.640 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4558.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.730 395.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 391.301 Mflops Seclr4(Backtransform (CPU)) : 0.120 145.530 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1004.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 525.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, 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 1.4334806 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 486.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.140 223.996 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 5.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 927.342 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 993.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 235.965 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 344.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 402.429 Mflops Seclr4(Backtransform (CPU)) : 0.080 221.778 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.310 525.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.150 221.194 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.702 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 5.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5756.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 600.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 444.964 Mflops Seclr4(Backtransform (CPU)) : 0.150 115.916 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.5, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 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)) : 1.770 390.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 440.706 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1342.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 788.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 543.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 232.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 5.4 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.410 164.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 450.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 293.529 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2575.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1220.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 366.538 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.373 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.9, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 571.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 616.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 353.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.616 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 556.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 275.176 Mflops Seclr4(Backtransform (CPU)) : 0.240 73.593 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 4.9 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2947.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 565.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.920 240.595 Mflops Seclr4(Backtransform (CPU)) : 0.220 81.192 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3356.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1855.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 362.918 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.445 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5795.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1545.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 866.675 Mflops Seclr4(Backtransform (CPU)) : 0.200 88.312 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1873.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 646.298 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 908.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.040 152.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 6.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2619.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1219.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 303.257 Mflops Seclr4(Backtransform (CPU)) : 0.100 180.608 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2947.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1911.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 604.571 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3368.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1768.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 664.176 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 1.9 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2947.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1813.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 799.263 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1025.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2143.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 493.786 Mflops Seclr4(Backtransform (CPU)) : 0.060 297.705 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 982.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 775.405 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.046 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3402.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1099.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 274.550 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.570 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2691.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 605.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 291.796 Mflops Seclr4(Backtransform (CPU)) : 0.190 97.835 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 4.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1060.047 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 769.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 380.955 Mflops Seclr4(Backtransform (CPU)) : 0.040 466.786 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1039.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1327.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 403.329 Mflops Seclr4(Backtransform (CPU)) : 0.030 614.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.450 283.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 718.870 Mflops Seclr4(Backtransform (CPU)) : 0.270 66.870 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 939.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 285.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7701.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 613.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 356.836 Mflops Seclr4(Backtransform (CPU)) : 0.280 62.938 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.0, HORB = 0.0, DIAG = 4.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1077.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 385.800 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.3, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2619.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 943.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 238.767 Mflops Seclr4(Backtransform (CPU)) : 0.040 456.482 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.3, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 3.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.400 603.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 565.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 328.413 Mflops Seclr4(Backtransform (CPU)) : 0.050 370.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.7, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2646.359 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1401.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 334.277 Mflops Seclr4(Backtransform (CPU)) : 0.040 454.565 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 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)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 872.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 424.879 Mflops Seclr4(Backtransform (CPU)) : 0.190 94.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 897.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1207.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 306.110 Mflops Seclr4(Backtransform (CPU)) : 0.160 112.121 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 4.0 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3850.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 450.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.2 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)) : 0.070 3356.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.740 405.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 484.515 Mflops Seclr4(Backtransform (CPU)) : 0.090 202.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2927.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1351.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 306.142 Mflops Seclr4(Backtransform (CPU)) : 0.190 95.670 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2957.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1059.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 416.877 Mflops Seclr4(Backtransform (CPU)) : 0.140 130.716 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 3.2 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1793.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 908.629 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1285.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 534.488 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 805.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.330 213.442 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 5.3 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) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.290 540.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 447.349 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.190 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2381.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 952.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 626.769 Mflops Seclr4(Backtransform (CPU)) : 0.140 131.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3368.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 2080.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1025.142 Mflops Seclr4(Backtransform (CPU)) : 0.030 608.642 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.4 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2575.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2107.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 956.023 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.373 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1793.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 411.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.280 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.910 360.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 624.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.321 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 750.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 479.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 819.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1092.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 362.828 Mflops Seclr4(Backtransform (CPU)) : 0.130 137.945 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.1, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 700.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 338.274 Mflops Seclr4(Backtransform (CPU)) : 0.080 226.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 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) : 0.2 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)) : 0.080 2967.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1032.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 456.488 Mflops Seclr4(Backtransform (CPU)) : 0.040 458.533 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2849.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 777.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 455.865 Mflops Seclr4(Backtransform (CPU)) : 0.130 137.321 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1543.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 511.602 Mflops Seclr4(Backtransform (CPU)) : 0.650 27.340 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.9 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 888.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 420.152 Mflops Seclr4(Backtransform (CPU)) : 0.100 178.517 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3850.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1386.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 288.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 900.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3811.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2365.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 756.065 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1854.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 306.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 849.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 435.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 603.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1967.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 349.032 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.758 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 871.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 349.032 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3811.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.130 322.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 590.218 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1628.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 559.344 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.293 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.300 299.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 480.604 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.321 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 921.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 582.960 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5737.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1274.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 596.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.702 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1867.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 517.459 Mflops Seclr4(Backtransform (CPU)) : 0.090 195.364 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 972.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 554.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.1, HORB = 0.0, DIAG = 2.5 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2849.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1848.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 392.987 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3798.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1340.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 552.564 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 858.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1022.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 643.987 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.466 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4574.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 350.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 709.177 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1747.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 688.356 Mflops Seclr4(Backtransform (CPU)) : 0.060 290.400 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1886.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 344.310 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2271.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 1081.702 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1496.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 603.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.4 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) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 2144.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 879.653 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1987.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 618.228 Mflops Seclr4(Backtransform (CPU)) : 0.140 127.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.710 398.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 613.939 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.3 K= 0.00000 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) : 0.0 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)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1143.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 489.219 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.2, 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5678.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 811.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 438.951 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 920.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 560.184 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5640.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1781.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 613.910 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1918.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 626.582 Mflops Seclr4(Backtransform (CPU)) : 0.060 296.302 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2593.434 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1750.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 533.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 597.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2065.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 582.455 Mflops Seclr4(Backtransform (CPU)) : 0.100 178.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 814.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 369.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.3, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2065.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 248.259 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 460.426 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 296.786 Mflops Seclr4(Backtransform (CPU)) : 0.060 287.766 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.800 241.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 216.414 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 7.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1771.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.660 162.734 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2093.355 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 767.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 312.229 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 4.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 959.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.700 195.974 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 5.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2810.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 586.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.470 201.201 Mflops Seclr4(Backtransform (CPU)) : 0.040 427.828 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 5.8 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.270 179.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.580 191.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 265.811 Mflops Seclr4(Backtransform (CPU)) : 0.130 132.843 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 8.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.4 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 732.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 227.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.2, HORB = 0.0, DIAG = 5.0 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) : 0.1 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) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1273.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.340 215.124 Mflops Seclr4(Backtransform (CPU)) : 0.140 126.730 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.5, HORB = 0.0, DIAG = 5.1 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3863.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.150 323.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.360 125.998 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 9.6 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) : 0.3 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1057.370 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 775.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.010 154.823 Mflops Seclr4(Backtransform (CPU)) : 0.210 84.297 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.0, HORB = 0.0, DIAG = 7.3 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) : 0.0 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) : 0.2 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)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 700.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.780 246.994 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 4.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3824.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 983.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 599.970 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.702 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 2.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1400.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 743.771 Mflops Seclr4(Backtransform (CPU)) : 0.200 87.516 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1444.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 2310.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 249.112 Mflops Seclr4(Backtransform (CPU)) : 0.160 110.141 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 4.4 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 2.5 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3903.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1801.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.560 205.437 Mflops Seclr4(Backtransform (CPU)) : 0.170 104.601 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 5.2 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 677.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1057.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 885.115 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.100 332.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 233.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 6.2 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) : 0.2 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)) : 0.090 2593.434 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.640 265.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 555.736 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 4.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 588.426 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 344.515 Mflops Seclr4(Backtransform (CPU)) : 0.520 34.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1938.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 872.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 421.034 Mflops Seclr4(Backtransform (CPU)) : 0.190 93.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1207.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 545.986 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.845 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3379.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1448.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 837.442 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1938.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1268.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 669.414 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4652.427 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1517.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 632.983 Mflops Seclr4(Backtransform (CPU)) : 0.060 295.038 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2957.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1339.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 511.519 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.027 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1126.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1108.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 322.973 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.027 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2628.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1867.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 884.402 Mflops Seclr4(Backtransform (CPU)) : 0.040 452.534 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4747.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 516.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 724.806 Mflops Seclr4(Backtransform (CPU)) : 0.030 604.732 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3368.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 768.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 411.847 Mflops Seclr4(Backtransform (CPU)) : 0.030 602.026 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1046.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 939.874 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 341.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 537.329 Mflops Seclr4(Backtransform (CPU)) : 0.260 68.532 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2937.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 801.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 870.332 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.445 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4763.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.060 346.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 670.908 Mflops Seclr4(Backtransform (CPU)) : 0.040 459.561 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.6 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3969.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 736.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 427.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 459.561 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2646.359 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.150 332.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 622.673 Mflops Seclr4(Backtransform (CPU)) : 0.040 454.565 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5854.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1596.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 927.519 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5835.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1667.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 476.345 Mflops Seclr4(Backtransform (CPU)) : 0.170 105.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 900.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 679.563 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 965.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 360.833 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4699.793 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1305.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 903.806 Mflops Seclr4(Backtransform (CPU)) : 0.040 450.507 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2967.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1780.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 645.916 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.839 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 673.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 282.920 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 4.5 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1144.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 544.144 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.317 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4652.427 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1125.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 570.850 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 905.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 364.267 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.860 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 761.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 924.392 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1545.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 671.987 Mflops Seclr4(Backtransform (CPU)) : 0.050 361.098 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2349.897 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 849.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 405.155 Mflops Seclr4(Backtransform (CPU)) : 0.240 75.084 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.220 315.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 784.568 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.484 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2567.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1611.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 534.223 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3863.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1159.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 671.987 Mflops Seclr4(Backtransform (CPU)) : 0.260 68.687 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1522.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 576.319 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1021.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 992.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 745.999 Mflops Seclr4(Backtransform (CPU)) : 0.050 360.405 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5934.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1047.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 336.701 Mflops Seclr4(Backtransform (CPU)) : 0.050 366.827 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 946.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 526.329 Mflops Seclr4(Backtransform (CPU)) : 0.150 119.823 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1043.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 596.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.321 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 852.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 939.874 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 921.076 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1012.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 700.728 Mflops Seclr4(Backtransform (CPU)) : 0.560 31.675 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2302.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1469.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 697.785 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3345.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1672.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 628.721 Mflops Seclr4(Backtransform (CPU)) : 0.040 454.435 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3850.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1004.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1026.895 Mflops Seclr4(Backtransform (CPU)) : 0.050 360.283 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.9, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5737.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1601.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 556.336 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.881 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3798.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1628.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 729.384 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.034 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1595.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 687.849 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.845 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2549.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 956.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 771.390 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.264 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3734.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1680.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 861.822 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1575.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 368.209 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1771.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 622.349 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.655 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1554.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 599.823 Mflops Seclr4(Backtransform (CPU)) : 0.070 252.252 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 690.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1036.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 852.085 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.442 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.510 449.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 730.270 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.415 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1529.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 549.673 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.758 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1960.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 505.436 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4558.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1020.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 300.901 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.591 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 879.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 847.073 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1759.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.210 310.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 781.913 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 771.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 532.668 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.740 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1899.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1667.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 366.157 Mflops Seclr4(Backtransform (CPU)) : 0.260 67.914 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3824.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1092.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 641.926 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.758 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1570.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 551.543 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.562 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2240.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1600.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 705.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1622.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 818.585 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 279.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 3.8 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 740.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 626.641 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1854.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 896.901 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2310.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1540.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 608.030 Mflops Seclr4(Backtransform (CPU)) : 0.060 296.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 903.016 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.562 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.320 293.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 525.219 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2248.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 702.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 508.118 Mflops Seclr4(Backtransform (CPU)) : 0.030 576.847 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4527.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 346.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 431.207 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.740 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.2 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2506.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1010.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 649.243 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.660 348.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 454.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 800.936 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.2 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)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 872.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 853.656 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.317 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 659.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 397.756 Mflops Seclr4(Backtransform (CPU)) : 0.040 447.306 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 3.5 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 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)) : 0.320 2129.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 571.465 Mflops Seclr4(Backtransform (CPU)) : 0.260 67.015 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1081.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 261.853 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5640.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 683.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 460.433 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1440.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 653.948 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1655.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1053.798 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5835.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 889.177 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.730 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1867.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 1165.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.116 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1899.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1628.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 785.975 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.653 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 672.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 476.395 Mflops Seclr4(Backtransform (CPU)) : 0.160 110.141 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1650.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 880.196 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3356.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1566.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 810.309 Mflops Seclr4(Backtransform (CPU)) : 0.130 137.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 752.932 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.845 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1667.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 784.568 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.845 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2334.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 614.234 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1556.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 1098.395 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 912.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 871.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1789.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 534.762 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.633 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2927.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1633.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 780.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 599.327 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5795.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 869.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 900.332 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.173 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2957.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1613.028 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 745.126 Mflops Seclr4(Backtransform (CPU)) : 0.030 603.379 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2381.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1701.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 486.066 Mflops Seclr4(Backtransform (CPU)) : 0.040 454.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 799.248 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 817.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 489.335 Mflops Seclr4(Backtransform (CPU)) : 0.060 301.056 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.5 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)) : 0.460 1527.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 709.692 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.556 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5854.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 975.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 535.311 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.644 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5894.566 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1263.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 820.114 Mflops Seclr4(Backtransform (CPU)) : 0.050 361.216 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1453.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 563.931 Mflops Seclr4(Backtransform (CPU)) : 0.530 33.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 686.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 348.372 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1159.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 813.458 Mflops Seclr4(Backtransform (CPU)) : 0.060 297.644 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2637.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1780.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 555.261 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.839 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 716.901 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1059.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 570.066 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.049 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2121.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1707.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 752.932 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3356.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 440.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 398.288 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7727.849 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1931.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 918.160 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1517.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 300.157 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.3, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1535.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 344.972 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.655 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3391.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.880 378.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 456.488 Mflops Seclr4(Backtransform (CPU)) : 0.040 453.549 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4731.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 731.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 468.470 Mflops Seclr4(Backtransform (CPU)) : 0.040 452.534 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1140.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 325.383 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.173 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3863.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1022.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 702.532 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1586.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 903.384 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1836.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 522.745 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.046 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.3, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 712.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 414.899 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.3 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7859.422 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 338.444 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 924.638 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.520 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.2 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1591.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 778.030 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 747.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1241.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 766.398 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.173 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2310.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 745.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 620.272 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 709.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 676.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5795.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 295.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 463.671 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 4.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 762.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 554.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3916.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1021.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 458.516 Mflops Seclr4(Backtransform (CPU)) : 0.270 67.475 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4668.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 660.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 510.184 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.788 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1783.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 883.183 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.466 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3824.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1811.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 771.390 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.448 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5717.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1559.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 557.828 Mflops Seclr4(Backtransform (CPU)) : 0.240 73.741 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 788.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 644.253 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3734.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 746.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 861.822 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1667.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 753.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.589 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1017.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 258.133 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1064.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 326.845 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.280 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.590 435.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 273.434 Mflops Seclr4(Backtransform (CPU)) : 0.040 450.354 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.2, HORB = 0.0, DIAG = 5.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 885.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.400 287.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 372.905 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 5.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1078.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.710 397.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 353.725 Mflops Seclr4(Backtransform (CPU)) : 0.060 292.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1920.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 679.011 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1661.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1292.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.800 332.316 Mflops Seclr4(Backtransform (CPU)) : 0.080 221.279 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.1, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1178.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.900 154.531 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.591 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 6.6 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 3.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.710 253.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 243.308 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.4, HORB = 0.0, DIAG = 6.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1043.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.510 274.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 452.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 886.896 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 4.8 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) : 0.1 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) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 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)) : 0.810 849.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.190 219.082 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.448 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 5.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 867.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 243.247 Mflops Seclr4(Backtransform (CPU)) : 0.440 39.858 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 5.0 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) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 567.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 382.778 Mflops Seclr4(Backtransform (CPU)) : 0.110 160.889 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 2.7 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 819.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 239.050 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.332 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 4.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 443.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.120 176.862 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.611 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 6.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 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)) : 1.100 623.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 288.593 Mflops Seclr4(Backtransform (CPU)) : 0.220 79.560 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1266.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 645.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.620 162.230 Mflops Seclr4(Backtransform (CPU)) : 0.140 124.740 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 7.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.5 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)) : 0.870 780.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 310.115 Mflops Seclr4(Backtransform (CPU)) : 0.180 97.653 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2541.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.060 333.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 275.554 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.963 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 5.5 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.370 291.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 605.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.0 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) : 0.1 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) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1816.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 487.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.950 349.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 510.466 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 739.712 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1543.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 429.164 Mflops Seclr4(Backtransform (CPU)) : 0.120 144.870 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.7 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 596.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 471.566 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1079.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 293.336 Mflops Seclr4(Backtransform (CPU)) : 0.230 77.296 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 719.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 780.573 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1769.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 308.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2051.019 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1781.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 911.564 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.2 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)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1216.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 236.622 Mflops Seclr4(Backtransform (CPU)) : 0.170 102.494 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.400 480.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 348.753 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2541.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 807.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 433.573 Mflops Seclr4(Backtransform (CPU)) : 0.080 218.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.1, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2567.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.400 288.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 293.399 Mflops Seclr4(Backtransform (CPU)) : 0.190 93.781 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.1, HORB = 0.0, DIAG = 5.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.750 394.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 362.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.9, HNS = 4.7, HORB = 0.0, DIAG = 4.4 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 989.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 431.255 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.4, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.440 275.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 521.102 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.7, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1947.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 544.089 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3760.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1880.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 442.377 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.4, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5756.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1328.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 434.470 Mflops Seclr4(Backtransform (CPU)) : 0.310 56.719 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 656.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 287.103 Mflops Seclr4(Backtransform (CPU)) : 0.210 84.107 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 4.6 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) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 666.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 247.649 Mflops Seclr4(Backtransform (CPU)) : 0.200 90.683 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 5.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 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)) : 2.520 366.748 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.419 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3916.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 697.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 622.489 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.6 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2310.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 641.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 516.316 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.7, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 994.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1162.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 306.993 Mflops Seclr4(Backtransform (CPU)) : 0.260 68.068 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.220 572.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 293.529 Mflops Seclr4(Backtransform (CPU)) : 0.040 447.475 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1126.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 639.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 448.488 Mflops Seclr4(Backtransform (CPU)) : 0.050 362.027 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1198.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1438.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.450 215.528 Mflops Seclr4(Backtransform (CPU)) : 0.050 365.281 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 5.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.750 314.377 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 906.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 442.784 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1115.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1463.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 242.693 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1167.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 583.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 404.171 Mflops Seclr4(Backtransform (CPU)) : 0.060 295.704 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.8, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.670 417.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 233.790 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 604.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 394.614 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.960 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3890.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 933.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 471.533 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2318.355 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1696.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 383.199 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.0 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2947.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1768.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 773.058 Mflops Seclr4(Backtransform (CPU)) : 0.060 297.705 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.2, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2957.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 763.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 587.770 Mflops Seclr4(Backtransform (CPU)) : 0.040 447.561 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4715.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 360.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 792.547 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 3.2 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4699.793 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1084.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 783.299 Mflops Seclr4(Backtransform (CPU)) : 0.060 297.037 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5776.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 845.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 880.196 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.451 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 1783.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 808.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 575.989 Mflops Seclr4(Backtransform (CPU)) : 0.240 73.593 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.2, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 565.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1053.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 648.491 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3903.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1133.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 731.870 Mflops Seclr4(Backtransform (CPU)) : 0.050 359.596 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 813.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1105.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 271.015 Mflops Seclr4(Backtransform (CPU)) : 0.040 451.520 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5874.742 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 367.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 451.903 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 982.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 612.161 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 933.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 804.859 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1448.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 512.344 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1354.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 829.798 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.655 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2947.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 982.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 250.833 Mflops Seclr4(Backtransform (CPU)) : 0.150 119.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 4.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 673.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 486.269 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.845 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3323.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1744.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 903.384 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1789.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 560.533 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.640 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1777.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 727.721 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.535 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1684.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 648.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 794.031 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1114.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 526.329 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1945.075 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 707.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 569.290 Mflops Seclr4(Backtransform (CPU)) : 0.250 70.969 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1622.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 434.806 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.980 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1639.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1043.129 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.758 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 1.4 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 742.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 946.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 361.206 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.562 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.8, 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3837.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1233.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 590.433 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.655 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1414.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 529.553 Mflops Seclr4(Backtransform (CPU)) : 0.110 158.040 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 763.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1009.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 425.506 Mflops Seclr4(Backtransform (CPU)) : 0.230 76.947 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 811.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 502.005 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1191.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 474.102 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.440 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 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) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1545.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 480.488 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.173 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1575.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 871.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1099.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.680 246.910 Mflops Seclr4(Backtransform (CPU)) : 0.060 290.400 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 4.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 626.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 560.527 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 878.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 421.882 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.744 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5563.564 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 767.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 767.388 Mflops Seclr4(Backtransform (CPU)) : 0.040 429.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3773.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 905.535 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 558.972 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.552 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 309.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 541.809 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.604 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 4.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2515.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1257.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 624.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1017.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 590.019 Mflops Seclr4(Backtransform (CPU)) : 0.020 880.880 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4574.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1715.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 396.034 Mflops Seclr4(Backtransform (CPU)) : 0.260 68.068 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7443.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 488.103 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.720 390.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 766.064 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.0 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) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1471.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 564.030 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2279.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 991.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 296.016 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2849.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1628.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 440.449 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1633.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 966.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 300.934 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.444 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.9 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2079.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 933.509 Mflops Seclr4(Backtransform (CPU)) : 0.020 884.889 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2225.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1589.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 466.058 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.907 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.520 430.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 584.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 376.595 Mflops Seclr4(Backtransform (CPU)) : 0.060 287.766 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 620.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 365.364 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3785.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1174.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 639.880 Mflops Seclr4(Backtransform (CPU)) : 0.620 28.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1439.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 630.874 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5640.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 995.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 495.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.440 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2523.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1362.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 586.212 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1200.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 459.639 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 829.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1030.224 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.2, HORB = 0.0, DIAG = 1.8 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 550.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1128.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 349.786 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.081 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3773.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1151.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 353.725 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.481 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.3, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 446.757 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2506.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1574.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 653.948 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 993.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 417.722 Mflops Seclr4(Backtransform (CPU)) : 0.230 77.646 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2210.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 768.759 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1680.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 995.884 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1491.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 644.253 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1381.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 694.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1622.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 797.043 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 327.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 483.313 Mflops Seclr4(Backtransform (CPU)) : 0.160 108.900 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 678.082 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3334.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1489.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 400.702 Mflops Seclr4(Backtransform (CPU)) : 0.200 88.711 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2907.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1586.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 522.745 Mflops Seclr4(Backtransform (CPU)) : 0.060 295.038 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.2 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)) : 0.140 1678.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 992.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 508.086 Mflops Seclr4(Backtransform (CPU)) : 0.040 445.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4715.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1140.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 785.942 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3929.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 752.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 585.795 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4636.710 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1070.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 359.435 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2349.897 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1639.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 706.736 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1575.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 689.706 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5795.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 695.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 503.990 Mflops Seclr4(Backtransform (CPU)) : 0.240 73.593 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4715.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 729.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 558.065 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.558 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5874.742 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.040 345.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 776.825 Mflops Seclr4(Backtransform (CPU)) : 0.280 63.651 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 3.6 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3877.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1041.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 637.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.558 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1444.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 327.732 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.451 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5835.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1458.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 579.898 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.845 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5815.534 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1702.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 886.177 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2927.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1756.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 301.220 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.616 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2129.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1433.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 632.969 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.616 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1738.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 369.459 Mflops Seclr4(Backtransform (CPU)) : 0.210 83.172 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4668.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1094.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 533.506 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.628 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3345.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 2066.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 581.860 Mflops Seclr4(Backtransform (CPU)) : 0.390 45.595 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1039.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2079.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 435.637 Mflops Seclr4(Backtransform (CPU)) : 0.220 79.560 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.940 174.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.800 241.567 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.860 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 7.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.380 610.093 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 799.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.920 156.646 Mflops Seclr4(Backtransform (CPU)) : 0.170 103.897 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 7.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.650 263.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 349.807 Mflops Seclr4(Backtransform (CPU)) : 0.140 125.040 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 5.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 858.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 241.495 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.323 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 4.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2584.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 634.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 367.781 Mflops Seclr4(Backtransform (CPU)) : 0.110 159.142 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2334.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 864.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 353.650 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.556 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.8, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 369.910 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.655 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7727.849 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.630 264.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 437.425 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 4.8 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2079.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 522.765 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1777.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 637.383 Mflops Seclr4(Backtransform (CPU)) : 0.080 222.730 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.490 474.737 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.250 310.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.100 226.948 Mflops Seclr4(Backtransform (CPU)) : 0.140 126.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 7.0 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2575.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.160 220.097 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 308.087 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.560 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 6.3 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 779.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 227.007 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.2 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)) : 0.090 2523.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 334.055 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 508.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 434.751 Mflops Seclr4(Backtransform (CPU)) : 0.160 110.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.430 279.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 348.283 Mflops Seclr4(Backtransform (CPU)) : 0.170 103.398 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 5.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1294.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 667.765 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.963 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.300 531.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 551.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 897.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 248.269 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5717.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 635.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 943.133 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1143.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 749.868 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3747.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1006.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 616.006 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3721.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 884.385 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.449 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3773.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 746.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 548.809 Mflops Seclr4(Backtransform (CPU)) : 0.060 292.960 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 927.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 622.378 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.752 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1639.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 651.031 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1873.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 880.196 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.564 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1501.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 545.015 Mflops Seclr4(Backtransform (CPU)) : 0.340 51.714 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5601.845 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 946.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 740.740 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3190.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1395.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 275.688 Mflops Seclr4(Backtransform (CPU)) : 0.040 430.664 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2217.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 937.097 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 274.650 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.769 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2498.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1087.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.730 241.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.442 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 4.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4558.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 814.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 367.633 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.591 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1692.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 920.866 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 783.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 748.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 441.082 Mflops Seclr4(Backtransform (CPU)) : 0.340 51.247 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1405.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 425.621 Mflops Seclr4(Backtransform (CPU)) : 0.110 155.177 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1011.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 566.987 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.744 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2772.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1255.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 799.206 Mflops Seclr4(Backtransform (CPU)) : 0.280 61.243 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4527.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1029.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 344.310 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.611 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2810.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 853.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 483.531 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.108 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2498.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1322.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 595.608 Mflops Seclr4(Backtransform (CPU)) : 0.040 432.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 757.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1155.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 865.361 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 529.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 500.096 Mflops Seclr4(Backtransform (CPU)) : 0.060 286.453 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3683.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1617.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 283.357 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3190.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1633.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 477.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 800.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1003.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 659.041 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1057.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 970.374 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.8, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1692.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 902.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5640.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1504.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 876.163 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1034.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 495.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5487.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1062.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 552.204 Mflops Seclr4(Backtransform (CPU)) : 0.040 425.756 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1680.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 357.090 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 596.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 626.880 Mflops Seclr4(Backtransform (CPU)) : 0.040 429.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3760.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1208.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 771.323 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 337.780 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1449.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 560.882 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 702.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 459.080 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.323 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1611.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 871.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.535 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1529.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 415.364 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.702 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3956.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1318.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 765.723 Mflops Seclr4(Backtransform (CPU)) : 0.290 61.184 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5854.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 975.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 578.268 Mflops Seclr4(Backtransform (CPU)) : 0.060 293.077 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3368.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 813.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 496.385 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.246 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4763.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 940.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 710.962 Mflops Seclr4(Backtransform (CPU)) : 0.200 89.914 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.1, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2334.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1094.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 459.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 2.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2567.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.350 513.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.220 219.006 Mflops Seclr4(Backtransform (CPU)) : 0.160 108.917 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 5.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2917.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 986.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 493.987 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.837 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.0, 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2593.434 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.910 366.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 283.780 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.628 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 5.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 707.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 2258.797 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 579.898 Mflops Seclr4(Backtransform (CPU)) : 0.120 146.209 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 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)) : 0.810 861.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.750 248.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 590.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2541.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 826.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.960 153.496 Mflops Seclr4(Backtransform (CPU)) : 0.070 250.047 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 7.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2129.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1801.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 227.377 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1233.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 238.004 Mflops Seclr4(Backtransform (CPU)) : 0.200 86.937 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1987.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 376.968 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 2382.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.190 177.471 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.580 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 5.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 614.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 263.780 Mflops Seclr4(Backtransform (CPU)) : 0.230 76.274 Mflops TIME HAMILT (CPU) = 0.9, HNS = 4.0, HORB = 0.0, DIAG = 4.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1667.207 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.930 238.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 405.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.408 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 5.4 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 626.582 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 242.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 461.364 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 5.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 986.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 511.709 Mflops Seclr4(Backtransform (CPU)) : 0.050 359.470 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2888.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1980.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 513.447 Mflops Seclr4(Backtransform (CPU)) : 0.100 178.184 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1511.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 261.223 Mflops Seclr4(Backtransform (CPU)) : 0.150 117.749 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.2 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)) : 0.110 2100.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.780 249.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.180 149.548 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 9.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1905.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 788.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.660 196.317 Mflops Seclr4(Backtransform (CPU)) : 0.120 145.861 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2549.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 905.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 298.037 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.0 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) : 0.1 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) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2575.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1363.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.430 170.781 Mflops Seclr4(Backtransform (CPU)) : 0.160 110.390 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 425.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 342.879 Mflops Seclr4(Backtransform (CPU)) : 0.230 76.598 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.0, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 2.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5717.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 836.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 435.637 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.955 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.9, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 757.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1216.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 273.684 Mflops Seclr4(Backtransform (CPU)) : 0.180 97.876 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 4.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2302.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 986.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 375.949 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1841.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 290.297 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.3 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) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1771.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 800.936 Mflops Seclr4(Backtransform (CPU)) : 0.120 146.523 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2271.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 432.681 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4466.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1914.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 842.669 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 867.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 899.162 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.273 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3212.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1533.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 848.461 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1611.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 705.038 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3289.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1570.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 911.957 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5678.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 663.233 Mflops Seclr4(Backtransform (CPU)) : 0.390 44.677 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5678.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 681.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 593.875 Mflops Seclr4(Backtransform (CPU)) : 0.060 290.400 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.2, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3645.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 800.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 575.645 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.598 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1779.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 878.004 Mflops Seclr4(Backtransform (CPU)) : 0.050 344.389 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2791.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1674.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 311.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.449 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2263.838 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 848.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 584.216 Mflops Seclr4(Backtransform (CPU)) : 0.060 292.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.1, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 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)) : 0.530 1298.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 908.865 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.575 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1622.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 306.969 Mflops Seclr4(Backtransform (CPU)) : 0.310 56.206 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7520.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 752.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 609.762 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3620.635 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1629.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 835.531 Mflops Seclr4(Backtransform (CPU)) : 0.040 422.825 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2430.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1339.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 483.414 Mflops Seclr4(Backtransform (CPU)) : 0.050 339.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2734.312 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 951.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 462.952 Mflops Seclr4(Backtransform (CPU)) : 0.030 566.371 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 693.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1446.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 286.167 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 801.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 804.097 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1476.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 274.405 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.740 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.4, HORB = 0.0, DIAG = 3.9 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) : 0.3 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1344.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 597.530 Mflops Seclr4(Backtransform (CPU)) : 0.280 61.664 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.8, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4359.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1072.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 417.207 Mflops Seclr4(Backtransform (CPU)) : 0.280 60.543 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2397.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 840.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 575.302 Mflops Seclr4(Backtransform (CPU)) : 0.040 420.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1651.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 667.451 Mflops Seclr4(Backtransform (CPU)) : 0.050 341.388 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2791.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1595.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.050 344.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2271.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1514.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 790.112 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1371.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 567.275 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2506.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 846.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 321.156 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2668.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 810.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 386.428 Mflops Seclr4(Backtransform (CPU)) : 0.040 417.962 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2724.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1767.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 958.201 Mflops Seclr4(Backtransform (CPU)) : 0.050 339.041 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1841.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 680.056 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 659.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 322.408 Mflops Seclr4(Backtransform (CPU)) : 0.340 50.782 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1419.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 973.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 416.802 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1301.608 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 673.469 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 974.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 870.189 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1984.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1035.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 520.595 Mflops Seclr4(Backtransform (CPU)) : 0.040 449.570 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3356.995 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 927.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 325.245 Mflops Seclr4(Backtransform (CPU)) : 0.060 293.737 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2326.214 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 742.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 276.930 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.112 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3863.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1580.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 311.189 Mflops Seclr4(Backtransform (CPU)) : 0.060 291.103 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.3, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3863.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 903.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 643.987 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.323 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3311.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 469.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 506.744 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.373 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1187.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 710.589 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5737.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1496.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 480.604 Mflops Seclr4(Backtransform (CPU)) : 0.310 57.219 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.7 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) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 868.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 756.065 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1727.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 754.980 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.685 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.2 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1777.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 897.287 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.669 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2878.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 897.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 731.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.092 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4605.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1031.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 451.508 Mflops Seclr4(Backtransform (CPU)) : 0.230 76.447 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 847.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 980.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 516.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.400 571.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1633.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 427.495 Mflops Seclr4(Backtransform (CPU)) : 0.250 71.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1405.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 533.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.448 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1564.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 423.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 672.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 826.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.440 168.169 Mflops Seclr4(Backtransform (CPU)) : 0.060 291.721 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.8, HORB = 0.0, DIAG = 6.7 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1327.130 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 615.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 495.851 Mflops Seclr4(Backtransform (CPU)) : 0.140 123.892 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.430 528.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 563.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 248.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 5.3 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2558.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 933.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 265.440 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.569 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 873.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1216.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.010 226.591 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1892.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 403.835 Mflops Seclr4(Backtransform (CPU)) : 0.150 117.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3773.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1358.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 748.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1509.225 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.180 311.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 344.310 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 5.0 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) : 0.1 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) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 835.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 609.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.690 192.420 Mflops Seclr4(Backtransform (CPU)) : 0.120 144.541 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 331.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.890 235.177 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 6.1 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 847.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 891.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.000 182.968 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.123 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.4, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.140 309.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 581.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 864.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 971.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 344.154 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.477 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 2.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 800.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 533.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 322.408 Mflops Seclr4(Backtransform (CPU)) : 0.180 96.988 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.8, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 659.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 397.165 Mflops Seclr4(Backtransform (CPU)) : 0.320 54.930 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.9, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3773.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 2122.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 330.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.2 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4527.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1579.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 870.707 Mflops Seclr4(Backtransform (CPU)) : 0.210 83.703 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.3 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)) : 1.640 421.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 442.825 Mflops Seclr4(Backtransform (CPU)) : 0.220 79.922 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.6, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1968.066 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1510.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 311.493 Mflops Seclr4(Backtransform (CPU)) : 0.060 284.358 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4405.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 892.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 672.546 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.303 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 646.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 567.275 Mflops Seclr4(Backtransform (CPU)) : 0.060 290.963 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3190.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1098.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 522.356 Mflops Seclr4(Backtransform (CPU)) : 0.090 193.533 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1234.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 730.270 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.552 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2279.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.650 414.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1013.034 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.591 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1703.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 770.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.800 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3081.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1797.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 799.030 Mflops Seclr4(Backtransform (CPU)) : 0.050 340.442 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2187.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 294.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 361.562 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.8 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1496.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 320.439 Mflops Seclr4(Backtransform (CPU)) : 0.080 215.243 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2734.312 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.940 338.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 321.684 Mflops Seclr4(Backtransform (CPU)) : 0.070 245.427 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1102.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 474.230 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2030.066 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 752.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 595.486 Mflops Seclr4(Backtransform (CPU)) : 0.030 574.219 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.3, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1735.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 487.810 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.622 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4299.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 895.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 551.259 Mflops Seclr4(Backtransform (CPU)) : 0.040 419.904 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.7, 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7191.274 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1269.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 468.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 420.877 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.5, HORB = 0.0, DIAG = 2.4 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3645.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1058.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 475.533 Mflops Seclr4(Backtransform (CPU)) : 0.040 424.778 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.3, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2791.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1717.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 656.786 Mflops Seclr4(Backtransform (CPU)) : 0.240 71.777 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2506.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 343.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 328.163 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.081 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.5, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5601.845 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 873.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 413.039 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1584.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 550.684 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5412.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1855.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1006.918 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4299.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 758.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 485.855 Mflops Seclr4(Backtransform (CPU)) : 0.290 57.918 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 708.068 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1567.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 622.698 Mflops Seclr4(Backtransform (CPU)) : 0.040 425.756 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1034.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 515.112 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3760.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.150 314.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 408.348 Mflops Seclr4(Backtransform (CPU)) : 0.100 173.449 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2781.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1756.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 552.901 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.744 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1769.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 389.694 Mflops Seclr4(Backtransform (CPU)) : 0.430 40.153 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1524.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 667.765 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.963 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5776.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1307.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 528.117 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2271.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1947.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 917.807 Mflops Seclr4(Backtransform (CPU)) : 0.040 430.760 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.2, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1644.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 776.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 614.051 Mflops Seclr4(Backtransform (CPU)) : 0.210 82.797 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 914.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 297.993 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2868.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 773.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 599.970 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.860 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1563.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 613.901 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.319 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4543.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1662.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 936.731 Mflops Seclr4(Backtransform (CPU)) : 0.030 593.707 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1860.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 546.401 Mflops Seclr4(Backtransform (CPU)) : 0.110 163.026 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3824.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1639.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 624.458 Mflops Seclr4(Backtransform (CPU)) : 0.060 292.383 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2849.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1590.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 893.853 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.591 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1584.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 770.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.480 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1434.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 891.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.575 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5795.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 702.532 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 579.589 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1440.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 851.366 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.607 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4589.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1464.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 566.638 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.321 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5698.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1519.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 836.450 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1277.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 640.034 Mflops Seclr4(Backtransform (CPU)) : 0.130 134.905 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5621.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1606.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 480.946 Mflops Seclr4(Backtransform (CPU)) : 0.290 60.337 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4574.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 779.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 703.722 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.443 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2858.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 816.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 635.305 Mflops Seclr4(Backtransform (CPU)) : 0.050 350.066 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 623.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 570.622 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.383 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 781.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 416.881 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.927 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2233.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.800 372.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 607.639 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.449 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2810.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1498.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 686.541 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5563.564 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1756.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 927.261 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.454 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.020 220.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 977.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 491.458 Mflops Seclr4(Backtransform (CPU)) : 0.030 583.256 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1673.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 513.954 Mflops Seclr4(Backtransform (CPU)) : 0.040 442.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3157.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 650.054 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 392.921 Mflops Seclr4(Backtransform (CPU)) : 0.040 432.468 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1756.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 899.162 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.564 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2030.066 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1288.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 507.517 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.449 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.910 351.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 351.488 Mflops Seclr4(Backtransform (CPU)) : 0.120 145.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1589.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 864.243 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.564 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5621.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1533.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 731.194 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.954 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2523.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1390.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 525.219 Mflops Seclr4(Backtransform (CPU)) : 0.210 83.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2447.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1573.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 808.289 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.182 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3168.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 378.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 428.559 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.461 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1317.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 519.529 Mflops Seclr4(Backtransform (CPU)) : 0.040 430.487 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3168.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 731.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 299.702 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.461 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 4.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2481.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.490 449.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 383.360 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.359 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 4.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 967.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 473.495 Mflops Seclr4(Backtransform (CPU)) : 0.240 71.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1471.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 716.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 578.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3157.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1506.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 502.314 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2430.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1526.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 530.291 Mflops Seclr4(Backtransform (CPU)) : 0.050 339.822 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2447.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1611.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 633.838 Mflops Seclr4(Backtransform (CPU)) : 0.140 121.924 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5525.457 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1617.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 350.823 Mflops Seclr4(Backtransform (CPU)) : 0.110 155.533 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.650 404.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 361.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 429.680 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2438.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1531.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 555.699 Mflops Seclr4(Backtransform (CPU)) : 0.320 53.220 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, 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) : 0.4 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2781.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.320 505.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 899.162 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.744 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1732.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 719.675 Mflops Seclr4(Backtransform (CPU)) : 0.040 425.756 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4329.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1014.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 759.605 Mflops Seclr4(Backtransform (CPU)) : 0.050 337.480 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.570 387.751 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 561.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 789.351 Mflops Seclr4(Backtransform (CPU)) : 0.040 427.716 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.0, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1473.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 613.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.500 196.461 Mflops Seclr4(Backtransform (CPU)) : 0.120 142.572 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.2, HORB = 0.0, DIAG = 5.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2210.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 430.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 458.069 Mflops Seclr4(Backtransform (CPU)) : 0.120 142.572 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4359.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 976.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 269.124 Mflops Seclr4(Backtransform (CPU)) : 0.090 188.356 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 350.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 295.807 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.893 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 940.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 879.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 448.979 Mflops Seclr4(Backtransform (CPU)) : 0.170 104.296 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4527.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1414.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.900 232.189 Mflops Seclr4(Backtransform (CPU)) : 0.250 71.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5756.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1771.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 894.249 Mflops Seclr4(Backtransform (CPU)) : 0.040 444.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.2 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)) : 0.070 3256.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 599.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.990 182.712 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.153 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3278.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 882.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 269.195 Mflops Seclr4(Backtransform (CPU)) : 0.200 88.690 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4527.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 771.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 312.254 Mflops Seclr4(Backtransform (CPU)) : 0.030 585.919 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.9 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) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2897.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 799.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 349.940 Mflops Seclr4(Backtransform (CPU)) : 0.030 595.289 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.8, HORB = 0.0, DIAG = 3.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5640.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.210 306.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 649.243 Mflops Seclr4(Backtransform (CPU)) : 0.040 443.258 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 439.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 345.766 Mflops Seclr4(Backtransform (CPU)) : 0.210 84.430 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 4.4 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4621.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1050.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 313.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 600.472 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.7 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3300.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.430 285.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 420.093 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 4.8 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) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2065.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1155.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 470.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 587.253 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.8, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 665.835 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 746.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 356.510 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.7, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.670 341.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.150 165.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 519.795 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 6.6 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 605.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 332.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 398.353 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 936.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 488.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.420 165.935 Mflops Seclr4(Backtransform (CPU)) : 0.170 104.059 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 7.2 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 424.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.890 232.785 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.552 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 5.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1135.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 811.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 289.372 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 4.2 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) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3212.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 688.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 296.821 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1018.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.930 348.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 432.993 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 4.3 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 501.360 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 825.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 382.393 Mflops Seclr4(Backtransform (CPU)) : 0.050 354.607 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.430 515.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.940 342.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 246.422 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.299 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 6.0 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) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2023.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 917.701 Mflops Seclr4(Backtransform (CPU)) : 0.020 868.909 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1977.122 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 411.145 Mflops Seclr4(Backtransform (CPU)) : 0.210 83.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1213.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 279.050 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.564 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1950.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 627.002 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1816.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 684.195 Mflops Seclr4(Backtransform (CPU)) : 0.030 588.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.970 229.425 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 776.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 382.047 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2481.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 761.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 342.233 Mflops Seclr4(Backtransform (CPU)) : 0.160 110.059 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 332.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 413.039 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.156 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 908.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 508.088 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.6 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) : 0.4 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2195.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 997.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.880 179.919 Mflops Seclr4(Backtransform (CPU)) : 0.050 344.389 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 5.7 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3645.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 863.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 294.606 Mflops Seclr4(Backtransform (CPU)) : 0.040 429.498 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1584.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1357.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 331.014 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.461 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.3, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3683.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 522.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 601.410 Mflops Seclr4(Backtransform (CPU)) : 0.040 432.468 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5582.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1488.715 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 534.868 Mflops Seclr4(Backtransform (CPU)) : 0.260 67.728 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 496.238 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1135.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 433.606 Mflops Seclr4(Backtransform (CPU)) : 0.170 102.459 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.3 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) : 0.5 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 568.665 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.600 415.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 924.081 Mflops Seclr4(Backtransform (CPU)) : 0.040 433.461 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3124.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1312.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 397.718 Mflops Seclr4(Backtransform (CPU)) : 0.030 572.664 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3658.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1062.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 221.160 Mflops Seclr4(Backtransform (CPU)) : 0.060 286.991 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2772.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 528.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 322.588 Mflops Seclr4(Backtransform (CPU)) : 0.340 50.995 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2724.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 384.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 732.742 Mflops Seclr4(Backtransform (CPU)) : 0.040 428.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 914.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.920 180.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.383 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 5.8 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) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1867.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 505.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 543.209 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.649 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1036.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 323.836 Mflops Seclr4(Backtransform (CPU)) : 0.060 285.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3114.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1167.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 544.977 Mflops Seclr4(Backtransform (CPU)) : 0.030 565.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1273.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1202.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 280.242 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 3.8 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) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1155.268 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 427.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 450.258 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.290 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 3.7 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3633.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 605.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 814.918 Mflops Seclr4(Backtransform (CPU)) : 0.230 75.342 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.520 266.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 260.551 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.830 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 6.1 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2810.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 822.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 265.300 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.645 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.400 579.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 952.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 676.892 Mflops Seclr4(Backtransform (CPU)) : 0.120 150.458 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.2 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 376.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 435.637 Mflops Seclr4(Backtransform (CPU)) : 0.150 119.282 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.4, HORB = 0.0, DIAG = 4.1 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 3.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3760.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 2051.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 618.115 Mflops Seclr4(Backtransform (CPU)) : 0.040 438.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2240.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1222.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.880 231.004 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.445 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3267.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 966.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 364.478 Mflops Seclr4(Backtransform (CPU)) : 0.140 126.413 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 885.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 381.777 Mflops Seclr4(Backtransform (CPU)) : 0.180 100.027 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.220 305.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 324.565 Mflops Seclr4(Backtransform (CPU)) : 0.050 359.278 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 5.1 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5659.595 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 943.266 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 660.975 Mflops Seclr4(Backtransform (CPU)) : 0.100 179.639 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1268.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 766.064 Mflops Seclr4(Backtransform (CPU)) : 0.040 446.037 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 981.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 597.430 Mflops Seclr4(Backtransform (CPU)) : 0.080 219.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4496.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 936.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 406.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.799 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2781.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1552.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 864.243 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4496.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1376.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 881.734 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.666 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1445.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 569.519 Mflops Seclr4(Backtransform (CPU)) : 0.180 98.726 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1003.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 248.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 4.4 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) : 0.1 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 967.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 549.488 Mflops Seclr4(Backtransform (CPU)) : 0.120 146.410 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 2.5 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4450.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 328.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 787.761 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 3.2 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2781.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1907.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 520.567 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 800.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 354.267 Mflops Seclr4(Backtransform (CPU)) : 0.430 41.046 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2240.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1816.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 728.695 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.993 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.110 318.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 605.605 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 914.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 535.368 Mflops Seclr4(Backtransform (CPU)) : 0.060 290.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 667.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1119.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 839.081 Mflops Seclr4(Backtransform (CPU)) : 0.050 348.975 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1184.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 499.476 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.1, HORB = 0.0, DIAG = 2.5 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 712.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1163.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 585.479 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1143.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 535.802 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1848.163 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 875.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 464.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 584.299 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2233.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1488.715 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 522.356 Mflops Seclr4(Backtransform (CPU)) : 0.040 440.234 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5506.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 750.882 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 447.226 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.219 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3658.350 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 715.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 685.941 Mflops Seclr4(Backtransform (CPU)) : 0.230 75.690 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3645.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1215.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 767.526 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.374 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5449.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 583.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 262.639 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4359.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1634.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 898.931 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1769.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 953.505 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2781.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1362.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 251.460 Mflops Seclr4(Backtransform (CPU)) : 0.260 67.574 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3157.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1410.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 736.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 1.8 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) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3114.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1038.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 281.278 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.575 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4390.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 940.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 589.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.217 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 960.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 749.215 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.777 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.900 348.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 467.764 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.777 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 896.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 318.966 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.830 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3223.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 573.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 626.700 Mflops Seclr4(Backtransform (CPU)) : 0.040 448.076 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3245.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1703.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 890.813 Mflops Seclr4(Backtransform (CPU)) : 0.050 360.096 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 561.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 539.069 Mflops Seclr4(Backtransform (CPU)) : 0.030 589.298 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 762.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 523.120 Mflops Seclr4(Backtransform (CPU)) : 0.140 126.278 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.3, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2820.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 867.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 543.643 Mflops Seclr4(Backtransform (CPU)) : 0.050 358.461 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 736.728 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1441.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 394.676 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.579 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1445.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 459.663 Mflops Seclr4(Backtransform (CPU)) : 0.070 253.868 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.6 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) : 0.3 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4512.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1538.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 784.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 591.011 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5582.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 705.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 513.350 Mflops Seclr4(Backtransform (CPU)) : 0.060 293.490 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 930.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 616.108 Mflops Seclr4(Backtransform (CPU)) : 0.040 436.219 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3645.749 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1562.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 424.748 Mflops Seclr4(Backtransform (CPU)) : 0.210 82.708 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1657.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 622.587 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 690.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 828.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 407.407 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2839.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 831.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 528.273 Mflops Seclr4(Backtransform (CPU)) : 0.050 356.224 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.8, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4481.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 700.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 411.145 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.993 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2472.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1420.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 380.415 Mflops Seclr4(Backtransform (CPU)) : 0.270 65.071 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 710.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1048.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 647.820 Mflops Seclr4(Backtransform (CPU)) : 0.030 581.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3103.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 1629.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 557.021 Mflops Seclr4(Backtransform (CPU)) : 0.040 427.523 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3092.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1665.287 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 297.577 Mflops Seclr4(Backtransform (CPU)) : 0.050 341.230 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.4 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2422.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1676.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 528.462 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2829.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 828.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 388.642 Mflops Seclr4(Backtransform (CPU)) : 0.050 355.415 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2489.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 772.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 487.117 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.940 705.377 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 601.410 Mflops Seclr4(Backtransform (CPU)) : 0.270 64.773 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 693.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 414.153 Mflops Seclr4(Backtransform (CPU)) : 0.030 580.290 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 3.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5468.624 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 737.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 543.466 Mflops Seclr4(Backtransform (CPU)) : 0.310 55.419 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.650 250.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 902.115 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.975 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5412.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1546.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 911.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 568.717 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3811.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 927.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1016.487 Mflops Seclr4(Backtransform (CPU)) : 0.040 447.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2541.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 672.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 330.267 Mflops Seclr4(Backtransform (CPU)) : 0.030 596.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.1, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 712.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.620 409.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.670 240.892 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.777 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 5.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2687.386 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1743.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 452.612 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.388 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2724.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 871.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 785.552 Mflops Seclr4(Backtransform (CPU)) : 0.050 346.575 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1688.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 986.521 Mflops Seclr4(Backtransform (CPU)) : 0.040 435.217 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3071.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 716.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 472.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 429.235 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2256.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 856.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 506.993 Mflops Seclr4(Backtransform (CPU)) : 0.060 295.506 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2472.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 927.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 578.033 Mflops Seclr4(Backtransform (CPU)) : 0.050 351.383 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2762.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.840 360.356 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 570.370 Mflops Seclr4(Backtransform (CPU)) : 0.330 52.420 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1974.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 732.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 520.331 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3620.635 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.320 280.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 533.100 Mflops Seclr4(Backtransform (CPU)) : 0.050 338.260 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3114.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 2043.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 558.950 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3071.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 826.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 421.551 Mflops Seclr4(Backtransform (CPU)) : 0.600 28.305 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.5 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3234.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 893.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 846.295 Mflops Seclr4(Backtransform (CPU)) : 0.030 598.797 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3179.179 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1059.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 454.168 Mflops Seclr4(Backtransform (CPU)) : 0.050 347.564 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2430.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1526.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 620.553 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.598 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5318.978 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1725.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 834.350 Mflops Seclr4(Backtransform (CPU)) : 0.040 416.993 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3595.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1849.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 846.032 Mflops Seclr4(Backtransform (CPU)) : 0.040 420.877 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2724.883 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 797.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 484.424 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3114.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 760.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 785.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 571.347 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3212.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1823.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 890.464 Mflops Seclr4(Backtransform (CPU)) : 0.050 353.799 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2772.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1848.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 896.079 Mflops Seclr4(Backtransform (CPU)) : 0.030 577.948 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4359.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1127.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 597.235 Mflops Seclr4(Backtransform (CPU)) : 0.050 342.808 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4299.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1653.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 511.883 Mflops Seclr4(Backtransform (CPU)) : 0.230 73.027 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, 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) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 749.097 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 958.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 575.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 563.767 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2447.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 660.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 244.054 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.182 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 772.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 553.269 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.156 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2800.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 529.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 454.972 Mflops Seclr4(Backtransform (CPU)) : 0.150 117.664 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1344.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 814.814 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 1.7 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2405.414 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1584.053 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 614.148 Mflops Seclr4(Backtransform (CPU)) : 0.040 421.850 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3092.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 624.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 632.080 Mflops Seclr4(Backtransform (CPU)) : 0.240 70.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3114.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 734.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 581.308 Mflops Seclr4(Backtransform (CPU)) : 0.050 339.041 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.1, HORB = 0.0, DIAG = 2.5 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5525.457 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1184.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 718.759 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2240.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1600.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 530.352 Mflops Seclr4(Backtransform (CPU)) : 0.050 352.993 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.5, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3811.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1805.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 222.048 Mflops Seclr4(Backtransform (CPU)) : 0.050 357.845 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1541.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 465.302 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3124.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.210 296.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 502.862 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.598 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.1 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2413.757 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 645.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 689.645 Mflops Seclr4(Backtransform (CPU)) : 0.050 338.260 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3103.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1671.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 678.869 Mflops Seclr4(Backtransform (CPU)) : 0.580 29.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5487.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1197.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 650.373 Mflops Seclr4(Backtransform (CPU)) : 0.050 344.389 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2472.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 758.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 585.638 Mflops Seclr4(Backtransform (CPU)) : 0.060 289.636 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.690 322.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1236.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 706.484 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3201.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1920.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 1067.018 Mflops Seclr4(Backtransform (CPU)) : 0.040 441.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 1611.650 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 561.169 Mflops Seclr4(Backtransform (CPU)) : 0.050 345.182 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4374.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.860 352.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 788.270 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.598 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2753.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1694.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 575.840 Mflops Seclr4(Backtransform (CPU)) : 0.040 426.736 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1589.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 684.746 Mflops Seclr4(Backtransform (CPU)) : 0.040 434.454 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 7418.085 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1711.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 767.388 Mflops Seclr4(Backtransform (CPU)) : 0.280 62.065 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3734.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 946.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 870.189 Mflops Seclr4(Backtransform (CPU)) : 0.060 294.161 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5449.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 760.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 315.929 Mflops Seclr4(Backtransform (CPU)) : 0.220 78.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2743.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1155.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 443.436 Mflops Seclr4(Backtransform (CPU)) : 0.250 68.121 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5412.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1510.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 865.949 Mflops Seclr4(Backtransform (CPU)) : 0.030 562.467 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 780.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 1163.254 Mflops Seclr4(Backtransform (CPU)) : 0.060 285.144 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3811.828 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1805.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 896.901 Mflops Seclr4(Backtransform (CPU)) : 0.060 298.204 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 908.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1747.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 678.082 Mflops Seclr4(Backtransform (CPU)) : 0.610 29.199 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1854.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 521.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 864.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 592.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3721.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1196.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 298.739 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 5468.624 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 937.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 462.952 Mflops Seclr4(Backtransform (CPU)) : 0.050 343.598 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3146.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 930.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 458.872 Mflops Seclr4(Backtransform (CPU)) : 0.330 52.300 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.1, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2753.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 2064.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 722.160 Mflops Seclr4(Backtransform (CPU)) : 0.040 431.477 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2791.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1367.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.390 165.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 586.979 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 6.0 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3734.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.400 480.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 347.401 Mflops Seclr4(Backtransform (CPU)) : 0.090 196.107 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 818.586 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.410 470.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.040 218.830 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 5.8 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 824.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 641.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 346.370 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 3.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.630 406.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 238.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 570.288 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 5.4 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 659.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 746.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 589.668 Mflops Seclr4(Backtransform (CPU)) : 0.030 575.532 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2023.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1804.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 330.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 439.229 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.1, HORB = 0.0, DIAG = 3.2 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3709.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 981.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 451.863 Mflops Seclr4(Backtransform (CPU)) : 0.190 92.469 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.9, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3683.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 896.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 724.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 582.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 2650.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 460.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.640 111.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 579.353 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 9.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 746.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 634.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 351.488 Mflops Seclr4(Backtransform (CPU)) : 0.150 120.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2065.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 792.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 478.226 Mflops Seclr4(Backtransform (CPU)) : 0.140 127.223 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.3, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3683.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 896.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 260.022 Mflops Seclr4(Backtransform (CPU)) : 0.220 79.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.6, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 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)) : 0.090 2455.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.040 218.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.350 120.282 Mflops Seclr4(Backtransform (CPU)) : 0.250 69.955 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 10.7 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 3683.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1227.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 246.260 Mflops Seclr4(Backtransform (CPU)) : 0.050 349.777 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4420.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1036.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 218.290 Mflops Seclr4(Backtransform (CPU)) : 0.040 437.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 4.8 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: 9.0 (INIT = 0.3 + K-POINTS = 8.7) > SUM OF WALL CLOCK TIMES: 2.6 (INIT = 0.3 + K-POINTS = 2.3) Maximum WALL clock time: 976.364681005478 Maximum CPU time: 4437.89000000000